Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27126.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= 27128. 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 17-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7463 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3546 estimate D2E/DX2 ! ! R4 R(3,23) 1.3367 estimate D2E/DX2 ! ! R5 R(4,10) 1.4033 estimate D2E/DX2 ! ! R6 R(4,38) 0.9715 estimate D2E/DX2 ! ! R7 R(5,7) 1.3494 estimate D2E/DX2 ! ! R8 R(5,12) 1.4428 estimate D2E/DX2 ! ! R9 R(5,21) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.2925 estimate D2E/DX2 ! ! R11 R(6,18) 1.3744 estimate D2E/DX2 ! ! R12 R(7,25) 1.3209 estimate D2E/DX2 ! ! R13 R(8,21) 1.3175 estimate D2E/DX2 ! ! R14 R(8,25) 1.3509 estimate D2E/DX2 ! ! R15 R(9,31) 1.1588 estimate D2E/DX2 ! ! R16 R(10,11) 1.5544 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(10,13) 1.5265 estimate D2E/DX2 ! ! R19 R(11,14) 1.526 estimate D2E/DX2 ! ! R20 R(11,15) 1.4994 estimate D2E/DX2 ! ! R21 R(11,32) 1.0918 estimate D2E/DX2 ! ! R22 R(12,33) 1.0889 estimate D2E/DX2 ! ! R23 R(12,34) 1.0856 estimate D2E/DX2 ! ! R24 R(13,16) 1.3891 estimate D2E/DX2 ! ! R25 R(13,17) 1.3922 estimate D2E/DX2 ! ! R26 R(14,35) 1.0869 estimate D2E/DX2 ! ! R27 R(14,36) 1.0889 estimate D2E/DX2 ! ! R28 R(14,37) 1.0886 estimate D2E/DX2 ! ! R29 R(16,19) 1.38 estimate D2E/DX2 ! ! R30 R(17,20) 1.3874 estimate D2E/DX2 ! ! R31 R(17,39) 1.0798 estimate D2E/DX2 ! ! R32 R(18,22) 1.3683 estimate D2E/DX2 ! ! R33 R(18,24) 1.4664 estimate D2E/DX2 ! ! R34 R(19,23) 1.3836 estimate D2E/DX2 ! ! R35 R(19,40) 1.0788 estimate D2E/DX2 ! ! R36 R(20,23) 1.3825 estimate D2E/DX2 ! ! R37 R(20,41) 1.0796 estimate D2E/DX2 ! ! R38 R(21,42) 1.0773 estimate D2E/DX2 ! ! R39 R(22,43) 1.0761 estimate D2E/DX2 ! ! R40 R(24,26) 1.3976 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0768 estimate D2E/DX2 ! ! R43 R(26,28) 1.3813 estimate D2E/DX2 ! ! R44 R(26,45) 1.0814 estimate D2E/DX2 ! ! R45 R(27,29) 1.3821 estimate D2E/DX2 ! ! R46 R(27,46) 1.0802 estimate D2E/DX2 ! ! R47 R(28,30) 1.3981 estimate D2E/DX2 ! ! R48 R(28,47) 1.0805 estimate D2E/DX2 ! ! R49 R(29,30) 1.3971 estimate D2E/DX2 ! ! R50 R(29,48) 1.0806 estimate D2E/DX2 ! ! R51 R(30,31) 1.4279 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2125 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9053 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7709 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4965 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1701 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1088 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4193 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5211 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3127 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.6402 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.4962 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9275 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3644 estimate D2E/DX2 ! ! A14 A(12,10,13) 111.0243 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.949 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.3946 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2048 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0582 estimate D2E/DX2 ! ! A19 A(14,11,32) 110.0382 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.0843 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.6147 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.1141 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9476 estimate D2E/DX2 ! ! A24 A(10,12,33) 107.8534 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9462 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3298 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8778 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6528 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.4675 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3367 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6422 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2278 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0903 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8437 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.666 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8425 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.464 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6867 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.9317 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.2863 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7802 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0012 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6103 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3876 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5223 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6096 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8647 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2243 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1525 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6229 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5591 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7281 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7128 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5081 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5129 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.9789 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.3129 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8881 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7982 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5438 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4889 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9672 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9574 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1144 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9279 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0384 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.585 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.3757 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.173 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0287 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6716 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5208 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8073 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8912 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4979 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6103 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9922 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4258 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.582 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7209 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0248 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2542 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9296 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9763 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.2969 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8009 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2661 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4232 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9496 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -45.1392 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.887 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.2606 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0084 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6249 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.8668 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.5843 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 111.8018 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -129.7065 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.989 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3907 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.516 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.5818 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.325 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2379 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.8262 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0249 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.3373 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3376 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3299 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0916 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -178.8099 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4593 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8799 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.4346 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.5507 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.9949 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.4118 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4265 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 72.0279 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.4534 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.5613 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1069 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 74.578 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -44.678 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -164.9896 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.27 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.4741 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -47.8376 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.1261 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -166.382 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 73.3063 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -171.6176 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 8.8949 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 70.4697 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -109.0178 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -51.0047 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 129.5078 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6946 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.4765 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.695 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.0585 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.2296 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 60.5519 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.0659 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.763 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.4555 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.0594 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.937 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.447 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 52.5566 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2512 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.7524 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.779 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7291 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7135 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2216 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.5526 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1127 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0334 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.6319 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7394 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0428 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2398 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5424 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1217 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9669 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.7779 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.3107 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1985 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4593 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.4987 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1592 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.5959 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.5663 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 8.1294 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -171.7084 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9342 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.069 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2847 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.7122 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8931 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1037 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0201 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.983 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5096 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.1084 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3286 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0534 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.565 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2593 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2778 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8979 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1586 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8793 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2304 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4904 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0581 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.863 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8784 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0427 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0661 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9523 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6572 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2291 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.116 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.998 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9623 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0763 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 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54896676 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30704 -24.92270 -24.90896 -19.32322 -14.58276 Alpha occ. eigenvalues -- -14.51988 -14.49174 -14.48056 -14.48046 -10.41516 Alpha occ. eigenvalues -- -10.41081 -10.39889 -10.38887 -10.38525 -10.36855 Alpha occ. eigenvalues -- -10.36598 -10.36241 -10.35748 -10.35414 -10.34953 Alpha occ. eigenvalues -- -10.34371 -10.34338 -10.33718 -10.33553 -10.33523 Alpha occ. eigenvalues -- -10.33254 -10.33208 -10.33120 -10.32587 -10.32474 Alpha occ. eigenvalues -- -10.30206 -8.09462 -6.03132 -6.02793 -6.02529 Alpha occ. eigenvalues -- -1.28030 -1.27201 -1.12893 -1.07475 -1.01172 Alpha occ. eigenvalues -- -0.94754 -0.93639 -0.91210 -0.90695 -0.88473 Alpha occ. eigenvalues -- -0.85678 -0.83893 -0.82641 -0.80149 -0.79502 Alpha occ. eigenvalues -- -0.79240 -0.77411 -0.75609 -0.70033 -0.68198 Alpha occ. eigenvalues -- -0.66685 -0.66522 -0.66287 -0.65157 -0.63242 Alpha occ. eigenvalues -- -0.62556 -0.61373 -0.59324 -0.58225 -0.57264 Alpha occ. eigenvalues -- -0.56682 -0.56212 -0.54656 -0.54150 -0.52340 Alpha occ. eigenvalues -- -0.52045 -0.51155 -0.50155 -0.49650 -0.49474 Alpha occ. eigenvalues -- -0.48691 -0.48104 -0.47433 -0.47058 -0.46496 Alpha occ. eigenvalues -- -0.45855 -0.45770 -0.45542 -0.45175 -0.44440 Alpha occ. eigenvalues -- -0.43546 -0.42404 -0.42105 -0.41482 -0.41209 Alpha occ. eigenvalues -- -0.39795 -0.39309 -0.38959 -0.38495 -0.38393 Alpha occ. eigenvalues -- -0.38034 -0.37939 -0.37585 -0.37007 -0.36675 Alpha occ. eigenvalues -- -0.34797 -0.34666 -0.32215 -0.31630 -0.31151 Alpha occ. eigenvalues -- -0.30846 -0.29992 -0.29498 -0.29122 -0.28669 Alpha occ. eigenvalues -- -0.28136 -0.26794 -0.24504 Alpha virt. eigenvalues -- -0.05853 -0.02581 -0.01324 -0.00875 -0.00199 Alpha virt. eigenvalues -- 0.00488 0.01388 0.04568 0.04893 0.05337 Alpha virt. eigenvalues -- 0.08491 0.08970 0.10254 0.11231 0.11791 Alpha virt. eigenvalues -- 0.12526 0.12885 0.13306 0.14149 0.15000 Alpha virt. eigenvalues -- 0.15027 0.15487 0.15592 0.16029 0.17028 Alpha virt. eigenvalues -- 0.17503 0.17678 0.18034 0.18936 0.19189 Alpha virt. eigenvalues -- 0.19425 0.19846 0.20870 0.21487 0.21660 Alpha virt. eigenvalues -- 0.22170 0.22604 0.22737 0.24228 0.25131 Alpha virt. eigenvalues -- 0.25765 0.25969 0.26441 0.27701 0.28293 Alpha virt. eigenvalues -- 0.29723 0.30579 0.31007 0.31188 0.32869 Alpha virt. eigenvalues -- 0.33666 0.34195 0.34793 0.35936 0.37339 Alpha virt. eigenvalues -- 0.38176 0.38695 0.39191 0.40764 0.41531 Alpha virt. eigenvalues -- 0.44107 0.44402 0.44652 0.45762 0.48628 Alpha virt. eigenvalues -- 0.49289 0.50382 0.50730 0.51201 0.52126 Alpha virt. eigenvalues -- 0.52350 0.52432 0.52974 0.53696 0.54467 Alpha virt. eigenvalues -- 0.54529 0.55199 0.55380 0.55732 0.56627 Alpha virt. eigenvalues -- 0.56966 0.57800 0.58067 0.58530 0.58759 Alpha virt. eigenvalues -- 0.58866 0.59505 0.59880 0.60281 0.61151 Alpha virt. eigenvalues -- 0.61592 0.61620 0.62382 0.62773 0.63596 Alpha virt. eigenvalues -- 0.64232 0.65042 0.65820 0.66118 0.66435 Alpha virt. eigenvalues -- 0.66827 0.67093 0.67515 0.67919 0.68467 Alpha virt. eigenvalues -- 0.69146 0.70514 0.71838 0.72067 0.73190 Alpha virt. eigenvalues -- 0.73770 0.73944 0.74946 0.75885 0.76096 Alpha virt. eigenvalues -- 0.77154 0.77534 0.78568 0.79026 0.79150 Alpha virt. eigenvalues -- 0.79606 0.79838 0.80184 0.81182 0.81465 Alpha virt. eigenvalues -- 0.82466 0.82749 0.83074 0.83475 0.83625 Alpha virt. eigenvalues -- 0.84206 0.84829 0.85697 0.86102 0.86750 Alpha virt. eigenvalues -- 0.87205 0.87785 0.88514 0.88665 0.88951 Alpha virt. eigenvalues -- 0.89175 0.89940 0.90778 0.90836 0.91317 Alpha virt. eigenvalues -- 0.92525 0.93994 0.94431 0.95268 0.95977 Alpha virt. eigenvalues -- 0.96133 0.96933 0.98050 0.98679 0.99442 Alpha virt. eigenvalues -- 1.00368 1.00597 1.01599 1.02100 1.02581 Alpha virt. eigenvalues -- 1.04299 1.04836 1.05692 1.07610 1.09334 Alpha virt. eigenvalues -- 1.10690 1.12084 1.12998 1.13806 1.14900 Alpha virt. eigenvalues -- 1.15954 1.16092 1.17497 1.17771 1.18472 Alpha virt. eigenvalues -- 1.19276 1.20240 1.21677 1.22357 1.22817 Alpha virt. eigenvalues -- 1.23602 1.23867 1.25081 1.25657 1.26818 Alpha virt. eigenvalues -- 1.27989 1.29435 1.30316 1.31402 1.31745 Alpha virt. eigenvalues -- 1.32311 1.33287 1.34886 1.35673 1.36188 Alpha virt. eigenvalues -- 1.37064 1.37357 1.37434 1.38037 1.38628 Alpha virt. eigenvalues -- 1.38921 1.39070 1.39616 1.40104 1.41504 Alpha virt. eigenvalues -- 1.43578 1.43893 1.44054 1.45153 1.45887 Alpha virt. eigenvalues -- 1.46767 1.48235 1.48863 1.49897 1.50356 Alpha virt. eigenvalues -- 1.51857 1.52989 1.53049 1.54261 1.55301 Alpha virt. eigenvalues -- 1.57493 1.59330 1.61711 1.62377 1.62925 Alpha virt. eigenvalues -- 1.64565 1.65471 1.67638 1.69017 1.70429 Alpha virt. eigenvalues -- 1.72416 1.73337 1.74797 1.75197 1.75587 Alpha virt. eigenvalues -- 1.76573 1.76907 1.77563 1.78935 1.79631 Alpha virt. eigenvalues -- 1.80476 1.80643 1.81364 1.81657 1.82371 Alpha virt. eigenvalues -- 1.83011 1.83204 1.84837 1.85739 1.86081 Alpha virt. eigenvalues -- 1.87444 1.88614 1.89283 1.89930 1.91497 Alpha virt. eigenvalues -- 1.91696 1.92779 1.92980 1.93196 1.93695 Alpha virt. eigenvalues -- 1.94000 1.94224 1.95546 1.95947 1.96943 Alpha virt. eigenvalues -- 1.96997 1.98011 1.98302 1.99038 1.99897 Alpha virt. eigenvalues -- 2.00584 2.01426 2.02373 2.04214 2.05155 Alpha virt. eigenvalues -- 2.05696 2.05918 2.06666 2.06887 2.08051 Alpha virt. eigenvalues -- 2.09249 2.09863 2.10298 2.10879 2.11745 Alpha virt. eigenvalues -- 2.12585 2.12891 2.15271 2.15427 2.16253 Alpha virt. eigenvalues -- 2.18580 2.19093 2.20988 2.21992 2.22533 Alpha virt. eigenvalues -- 2.23691 2.24448 2.24676 2.25535 2.25990 Alpha virt. eigenvalues -- 2.26766 2.27409 2.27803 2.28617 2.28916 Alpha virt. eigenvalues -- 2.29506 2.30934 2.31060 2.32854 2.33401 Alpha virt. eigenvalues -- 2.35166 2.35310 2.35533 2.37093 2.37557 Alpha virt. eigenvalues -- 2.38868 2.39837 2.40179 2.40837 2.41514 Alpha virt. eigenvalues -- 2.41923 2.44060 2.44872 2.45328 2.46386 Alpha virt. eigenvalues -- 2.47281 2.48545 2.48885 2.49564 2.50279 Alpha virt. eigenvalues -- 2.50889 2.52323 2.53289 2.53578 2.55082 Alpha virt. eigenvalues -- 2.56406 2.57159 2.57597 2.57904 2.58181 Alpha virt. eigenvalues -- 2.58703 2.59268 2.59673 2.60955 2.61617 Alpha virt. eigenvalues -- 2.62019 2.63943 2.64120 2.65127 2.65882 Alpha virt. eigenvalues -- 2.66929 2.68333 2.68847 2.69037 2.69422 Alpha virt. eigenvalues -- 2.72102 2.72829 2.74403 2.75369 2.75949 Alpha virt. eigenvalues -- 2.76540 2.77880 2.79085 2.79696 2.82417 Alpha virt. eigenvalues -- 2.82974 2.83815 2.84448 2.86227 2.88749 Alpha virt. eigenvalues -- 2.89341 2.91140 2.91518 2.92873 2.94895 Alpha virt. eigenvalues -- 2.97398 2.98016 3.01487 3.04473 3.05159 Alpha virt. eigenvalues -- 3.05782 3.06495 3.08698 3.09864 3.12266 Alpha virt. eigenvalues -- 3.13453 3.17758 3.18926 3.19085 3.19500 Alpha virt. eigenvalues -- 3.24034 3.25512 3.26749 3.30222 3.31620 Alpha virt. eigenvalues -- 3.35184 3.35972 3.38246 3.39800 3.45524 Alpha virt. eigenvalues -- 3.46069 3.46783 3.47383 3.49738 3.51775 Alpha virt. eigenvalues -- 3.53023 3.55789 3.56886 3.77486 3.81287 Alpha virt. eigenvalues -- 3.83278 3.94930 4.02411 4.05689 4.07448 Alpha virt. eigenvalues -- 4.08452 4.09345 4.13262 4.14170 4.14920 Alpha virt. eigenvalues -- 4.17068 4.18670 4.22883 4.27821 4.31775 Alpha virt. eigenvalues -- 4.35450 4.36418 4.40834 4.41259 4.42702 Alpha virt. eigenvalues -- 4.43446 4.47790 4.51473 4.59864 4.62781 Alpha virt. eigenvalues -- 4.63248 4.75725 4.85218 4.89950 5.33030 Alpha virt. eigenvalues -- 5.75921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.368407 -0.000090 -0.000000 -0.000001 0.000077 -0.085353 2 F -0.000090 9.121075 -0.000001 0.000017 -0.002071 -0.000000 3 F -0.000000 -0.000001 9.083195 0.000000 -0.000000 -0.000000 4 O -0.000001 0.000017 0.000000 8.208845 -0.005230 0.003420 5 N 0.000077 -0.002071 -0.000000 -0.005230 6.760392 0.000019 6 N -0.085353 -0.000000 -0.000000 0.003420 0.000019 6.877147 7 N -0.000003 -0.000007 -0.000000 -0.013655 0.263509 0.000002 8 N -0.000000 0.000040 -0.000000 -0.000010 -0.075419 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003432 -0.000008 0.000000 0.224128 -0.040905 -0.003666 11 C -0.064154 -0.005016 -0.000000 -0.063668 0.003900 -0.065180 12 C 0.002850 -0.000477 0.000000 -0.045364 0.242129 -0.004349 13 C -0.000257 -0.059327 0.000026 -0.056980 -0.012205 0.000053 14 C 0.003589 0.000079 -0.000000 -0.003759 -0.000093 -0.007435 15 C 0.293430 -0.000043 0.000000 -0.004550 0.000488 0.446890 16 C -0.000068 0.265156 0.003436 0.003457 -0.000273 -0.000002 17 C 0.000005 0.003077 0.003274 -0.008388 0.000493 0.000003 18 C -0.084187 -0.000000 -0.000000 0.000345 -0.000006 0.429495 19 C -0.000001 -0.039034 -0.038227 -0.000051 -0.000000 0.000000 20 C -0.000000 -0.000022 -0.041749 0.001009 0.000015 0.000000 21 C -0.000005 0.001077 0.000000 -0.000221 0.376225 -0.000000 22 C 0.317968 0.000000 0.000000 -0.000012 -0.000001 -0.111334 23 C -0.000000 0.002567 0.289569 -0.000017 0.000013 0.000000 24 C 0.003458 -0.000000 -0.000000 0.000023 -0.000000 -0.068422 25 C 0.000000 -0.000003 0.000000 0.000197 -0.107332 -0.000000 26 C 0.000251 0.000000 0.000000 0.000000 0.000000 0.005120 27 C 0.000161 -0.000000 0.000000 -0.000119 0.000000 -0.009243 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000871 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000015 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001048 0.010459 0.000000 0.003394 0.000012 0.004085 33 H -0.001818 0.000219 0.000000 -0.000638 -0.035631 0.002419 34 H 0.002992 0.009836 0.000000 0.003908 -0.031781 0.000245 35 H 0.000292 -0.000001 -0.000000 0.007776 -0.000002 0.008459 36 H -0.000183 0.000003 0.000000 -0.000622 -0.000001 0.000310 37 H 0.000957 0.000000 0.000000 0.000259 0.000001 -0.000318 38 H 0.000012 0.000002 0.000000 0.288496 -0.007116 -0.000005 39 H 0.000000 -0.000021 -0.000022 0.020659 0.000045 -0.000000 40 H 0.000000 -0.000734 -0.001777 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001111 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002779 -0.000000 0.000000 -0.046252 0.000000 43 H -0.030980 0.000000 -0.000000 -0.000000 0.000000 0.004463 44 H 0.000000 -0.000000 0.000000 0.000004 0.005402 0.000000 45 H -0.000034 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000133 -0.000000 -0.000000 0.000513 -0.000000 0.017144 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 -0.000003 -0.000000 -0.000000 -0.003432 -0.064154 0.002850 2 F -0.000007 0.000040 0.000000 -0.000008 -0.005016 -0.000477 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013655 -0.000010 -0.000000 0.224128 -0.063668 -0.045364 5 N 0.263509 -0.075419 0.000000 -0.040905 0.003900 0.242129 6 N 0.000002 0.000000 -0.000000 -0.003666 -0.065180 -0.004349 7 N 6.830683 -0.061847 -0.000000 0.000682 0.000097 -0.059403 8 N -0.061847 6.723614 0.000000 -0.000149 0.000000 0.005826 9 N -0.000000 0.000000 6.692877 -0.000000 0.000000 0.000000 10 C 0.000682 -0.000149 -0.000000 4.970157 0.349063 0.334150 11 C 0.000097 0.000000 0.000000 0.349063 5.110516 -0.052200 12 C -0.059403 0.005826 0.000000 0.334150 -0.052200 5.026230 13 C -0.001378 -0.000786 -0.000000 0.279470 -0.066346 -0.068222 14 C -0.000002 0.000000 -0.000000 -0.043288 0.364381 0.005579 15 C -0.000022 0.000000 0.000000 -0.040626 0.323953 -0.008744 16 C 0.000078 -0.000351 0.000000 -0.047572 0.000324 -0.006897 17 C 0.000727 -0.000098 -0.000000 -0.042709 -0.005082 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0.000238 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000002 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 -0.000126 -0.000000 -0.000000 0.000000 0.000000 43 H 0.505396 -0.000000 0.002431 -0.000011 -0.000001 0.000000 44 H -0.000000 0.533580 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002431 -0.000000 0.584254 -0.000144 -0.005063 0.000016 46 H -0.000011 -0.000000 -0.000144 0.543626 0.000015 -0.004757 47 H -0.000001 0.000000 -0.005063 0.000015 0.558670 -0.000147 48 H 0.000000 0.000000 0.000016 -0.004757 -0.000147 0.557653 Mulliken charges: 1 1 S 0.277012 2 F -0.309530 3 F -0.296613 4 O -0.563168 5 N -0.288403 6 N -0.444712 7 N -0.315293 8 N -0.483964 9 N -0.489909 10 C 0.207686 11 C -0.115977 12 C -0.074695 13 C 0.013469 14 C -0.325552 15 C 0.038206 16 C 0.319907 17 C -0.126081 18 C 0.252065 19 C -0.199285 20 C -0.153390 21 C 0.289432 22 C -0.358780 23 C 0.355595 24 C 0.060303 25 C 0.229371 26 C -0.127563 27 C -0.120265 28 C -0.091977 29 C -0.085362 30 C 0.053390 31 C 0.247784 32 H 0.130263 33 H 0.175463 34 H 0.150406 35 H 0.154106 36 H 0.122365 37 H 0.123759 38 H 0.337411 39 H 0.139743 40 H 0.146718 41 H 0.134873 42 H 0.159758 43 H 0.165010 44 H 0.143542 45 H 0.118063 46 H 0.147670 47 H 0.138115 48 H 0.139032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277012 2 F -0.309530 3 F -0.296613 4 O -0.225757 5 N -0.288403 6 N -0.444712 7 N -0.315293 8 N -0.483964 9 N -0.489909 10 C 0.207686 11 C 0.014286 12 C 0.251174 13 C 0.013469 14 C 0.074679 15 C 0.038206 16 C 0.319907 17 C 0.013662 18 C 0.252065 19 C -0.052567 20 C -0.018517 21 C 0.449190 22 C -0.193770 23 C 0.355595 24 C 0.060303 25 C 0.372912 26 C -0.009499 27 C 0.027405 28 C 0.046138 29 C 0.053670 30 C 0.053390 31 C 0.247784 Electronic spatial extent (au): = 17093.3369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3737 Y= -2.9087 Z= 4.0927 Tot= 6.6588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.6380 YY= -188.2522 ZZ= -167.0586 XY= -3.5560 XZ= 24.3676 YZ= -4.9386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9884 YY= 11.3974 ZZ= 32.5910 XY= -3.5560 XZ= 24.3676 YZ= -4.9386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -527.0985 YYY= 19.2055 ZZZ= -46.0369 XYY= 7.1620 XXY= -126.8264 XXZ= 194.1265 XZZ= -26.4118 YZZ= 12.6899 YYZ= -36.9616 XYZ= 24.4972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24401.5970 YYYY= -2688.2402 ZZZZ= -1985.4227 XXXY= -478.4144 XXXZ= 1515.2788 YYYX= 389.2194 YYYZ= 49.7340 ZZZX= 55.4189 ZZZY= 136.8600 XXYY= -3752.9600 XXZZ= -3354.9651 YYZZ= -790.2165 XXYZ= 79.1511 YYXZ= 64.3724 ZZXY= 3.9908 N-N= 3.121086093688D+03 E-N=-1.044585311464D+04 KE= 1.783989879527D+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 0.000440234 0.000196320 -0.000536745 2 9 -0.000107862 0.000003427 -0.000539095 3 9 -0.001064117 -0.000105676 -0.000277592 4 8 0.000521216 0.000559976 -0.000619603 5 7 -0.000893270 0.000377646 0.000399019 6 7 0.000320005 0.000169965 -0.000711838 7 7 -0.000455796 0.000555480 0.000227911 8 7 -0.000212343 0.000499514 -0.000423974 9 7 0.000435158 0.000143836 -0.000205480 10 6 -0.000509250 -0.000351575 0.000772989 11 6 -0.000234772 -0.000029528 0.000251000 12 6 0.000180621 -0.000532300 0.000342772 13 6 0.000111617 0.000051014 -0.000182404 14 6 -0.000084459 -0.000014018 0.000172273 15 6 -0.000758768 -0.000284314 0.000869493 16 6 0.000123583 -0.000116332 0.000656735 17 6 0.000265105 0.000012158 0.000074904 18 6 0.000060080 -0.000041402 0.000314948 19 6 -0.000362314 -0.000001303 0.000029743 20 6 -0.000444666 0.000027769 -0.000367655 21 6 0.000940211 -0.001832067 0.001064053 22 6 0.000055487 -0.000067551 0.000061287 23 6 0.001580128 0.000130698 0.000448853 24 6 -0.000229215 -0.000005550 0.000050153 25 6 0.000464701 0.000672612 -0.001320376 26 6 0.000192209 -0.000185211 0.000559873 27 6 0.000118649 0.000032961 -0.000058201 28 6 0.000597150 0.000000190 0.000316967 29 6 -0.000041750 0.000276159 -0.000950516 30 6 -0.000237113 -0.000082892 0.000131038 31 6 -0.000784951 -0.000236291 0.000300546 32 1 0.000190483 -0.000005195 -0.000213916 33 1 -0.000143491 0.000158145 0.000176555 34 1 0.000091017 0.000144857 -0.000109546 35 1 -0.000060379 -0.000208285 -0.000165247 36 1 0.000060500 -0.000015619 -0.000027100 37 1 -0.000051328 0.000052487 0.000003979 38 1 -0.000220161 -0.000108416 -0.000249266 39 1 -0.000263915 0.000043921 -0.000159161 40 1 0.000032012 -0.000026956 0.000106622 41 1 0.000146546 0.000019419 -0.000090094 42 1 0.000125154 -0.000000633 0.000016968 43 1 0.000001847 -0.000048961 0.000122893 44 1 0.000029696 0.000039710 -0.000110509 45 1 0.000086295 0.000108944 -0.000148000 46 1 0.000349942 0.000140448 -0.000196554 47 1 -0.000166071 -0.000085131 0.000184054 48 1 -0.000193659 -0.000032450 0.000007244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832067 RMS 0.000411276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549133 RMS 0.000260739 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 0.00415 0.00422 0.00773 Eigenvalues --- 0.01125 0.01210 0.01307 0.01460 0.01648 Eigenvalues --- 0.01720 0.01720 0.01735 0.01768 0.01841 Eigenvalues --- 0.02029 0.02119 0.02121 0.02183 0.02191 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02228 Eigenvalues --- 0.02257 0.02262 0.02282 0.02285 0.02291 Eigenvalues --- 0.02306 0.02314 0.02320 0.02333 0.02411 Eigenvalues --- 0.02517 0.02566 0.02597 0.03971 0.04446 Eigenvalues --- 0.04779 0.04956 0.05470 0.05671 0.05790 Eigenvalues --- 0.05804 0.06303 0.06954 0.09226 0.12637 Eigenvalues --- 0.15999 0.16000 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 0.16498 Eigenvalues --- 0.16717 0.17065 0.18053 0.21998 0.22000 Eigenvalues --- 0.22378 0.22967 0.23129 0.23506 0.23683 Eigenvalues --- 0.23927 0.24000 0.24618 0.24721 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.28261 0.29749 Eigenvalues --- 0.29798 0.30261 0.32437 0.33614 0.34603 Eigenvalues --- 0.34943 0.34943 0.34972 0.35176 0.35324 Eigenvalues --- 0.35832 0.35927 0.35939 0.35974 0.36013 Eigenvalues --- 0.36044 0.36143 0.36175 0.36327 0.36383 Eigenvalues --- 0.36466 0.39201 0.41291 0.42129 0.42878 Eigenvalues --- 0.43429 0.43709 0.45072 0.45957 0.46064 Eigenvalues --- 0.47298 0.47361 0.47882 0.47966 0.48006 Eigenvalues --- 0.48310 0.48795 0.48831 0.49495 0.52158 Eigenvalues --- 0.53074 0.54054 0.55395 0.57957 0.58847 Eigenvalues --- 0.61832 0.66297 1.28552 RFO step: Lambda=-9.00878332D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02908397 RMS(Int)= 0.00014679 Iteration 2 RMS(Cart)= 0.00029821 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00035 0.00000 -0.00111 -0.00111 3.29884 R2 3.23699 -0.00034 0.00000 -0.00116 -0.00116 3.23583 R3 2.55983 -0.00055 0.00000 -0.00101 -0.00101 2.55882 R4 2.52595 0.00110 0.00000 0.00190 0.00190 2.52785 R5 2.65192 0.00099 0.00000 0.00220 0.00220 2.65413 R6 1.83585 -0.00004 0.00000 -0.00007 -0.00007 1.83578 R7 2.55009 0.00072 0.00000 0.00116 0.00116 2.55124 R8 2.72653 0.00028 0.00000 0.00073 0.00073 2.72726 R9 2.53490 -0.00097 0.00000 -0.00177 -0.00177 2.53313 R10 2.44255 0.00096 0.00000 0.00147 0.00147 2.44402 R11 2.59730 0.00063 0.00000 0.00134 0.00134 2.59864 R12 2.49609 -0.00035 0.00000 -0.00058 -0.00058 2.49551 R13 2.48978 0.00155 0.00000 0.00257 0.00257 2.49235 R14 2.55286 0.00065 0.00000 0.00132 0.00132 2.55417 R15 2.18990 0.00050 0.00000 0.00039 0.00039 2.19029 R16 2.93745 0.00025 0.00000 0.00092 0.00092 2.93838 R17 2.91571 0.00026 0.00000 0.00091 0.00091 2.91662 R18 2.88466 0.00005 0.00000 0.00016 0.00016 2.88482 R19 2.88369 0.00012 0.00000 0.00039 0.00039 2.88408 R20 2.83352 0.00027 0.00000 0.00084 0.00084 2.83436 R21 2.06324 -0.00026 0.00000 -0.00076 -0.00076 2.06248 R22 2.05768 -0.00009 0.00000 -0.00027 -0.00027 2.05742 R23 2.05153 -0.00018 0.00000 -0.00050 -0.00050 2.05102 R24 2.62500 0.00015 0.00000 0.00032 0.00032 2.62532 R25 2.63080 0.00027 0.00000 0.00059 0.00059 2.63138 R26 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05388 R27 2.05768 -0.00004 0.00000 -0.00012 -0.00012 2.05756 R28 2.05721 -0.00006 0.00000 -0.00018 -0.00018 2.05703 R29 2.60775 0.00005 0.00000 0.00010 0.00010 2.60785 R30 2.62186 0.00009 0.00000 0.00019 0.00019 2.62206 R31 2.04061 -0.00006 0.00000 -0.00016 -0.00016 2.04044 R32 2.58572 -0.00005 0.00000 -0.00015 -0.00016 2.58556 R33 2.77109 0.00013 0.00000 0.00037 0.00037 2.77146 R34 2.61458 0.00003 0.00000 0.00006 0.00006 2.61464 R35 2.03858 0.00006 0.00000 0.00017 0.00017 2.03875 R36 2.61246 0.00005 0.00000 0.00009 0.00009 2.61254 R37 2.04013 0.00004 0.00000 0.00011 0.00011 2.04025 R38 2.03573 -0.00003 0.00000 -0.00008 -0.00008 2.03565 R39 2.03359 0.00010 0.00000 0.00027 0.00027 2.03385 R40 2.64105 0.00045 0.00000 0.00097 0.00097 2.64202 R41 2.64160 0.00057 0.00000 0.00124 0.00124 2.64284 R42 2.03487 0.00010 0.00000 0.00028 0.00028 2.03516 R43 2.61026 -0.00009 0.00000 -0.00017 -0.00017 2.61009 R44 2.04346 -0.00018 0.00000 -0.00049 -0.00049 2.04297 R45 2.61182 -0.00017 0.00000 -0.00035 -0.00035 2.61146 R46 2.04122 -0.00019 0.00000 -0.00053 -0.00053 2.04068 R47 2.64201 0.00042 0.00000 0.00091 0.00091 2.64292 R48 2.04176 -0.00004 0.00000 -0.00011 -0.00011 2.04166 R49 2.64013 0.00028 0.00000 0.00060 0.00060 2.64073 R50 2.04197 -0.00002 0.00000 -0.00006 -0.00006 2.04190 R51 2.69836 -0.00037 0.00000 -0.00089 -0.00089 2.69747 A1 1.55705 0.00046 0.00000 0.00139 0.00139 1.55845 A2 1.86585 0.00012 0.00000 0.00076 0.00076 1.86661 A3 2.09040 0.00012 0.00000 0.00078 0.00078 2.09118 A4 1.91108 0.00023 0.00000 0.00070 0.00070 1.91178 A5 2.27190 -0.00035 0.00000 -0.00112 -0.00112 2.27078 A6 1.95667 -0.00026 0.00000 -0.00052 -0.00052 1.95615 A7 1.78755 0.00068 0.00000 0.00232 0.00232 1.78988 A8 1.78933 0.00052 0.00000 0.00298 0.00298 1.79231 A9 1.87296 0.00022 0.00000 0.00219 0.00219 1.87515 A10 1.89613 0.00006 0.00000 0.00107 0.00107 1.89720 A11 1.92852 -0.00019 0.00000 -0.00163 -0.00162 1.92690 A12 1.91860 -0.00016 0.00000 -0.00067 -0.00067 1.91792 A13 1.90877 -0.00004 0.00000 -0.00084 -0.00084 1.90793 A14 1.93774 0.00011 0.00000 -0.00004 -0.00004 1.93770 A15 1.93643 0.00011 0.00000 0.00165 0.00164 1.93807 A16 1.94420 0.00008 0.00000 0.00209 0.00209 1.94629 A17 1.85362 -0.00004 0.00000 -0.00098 -0.00098 1.85264 A18 1.92088 0.00001 0.00000 0.00127 0.00127 1.92215 A19 1.92053 -0.00016 0.00000 -0.00322 -0.00322 1.91731 A20 1.88643 -0.00002 0.00000 -0.00106 -0.00106 1.88537 A21 1.93059 0.00002 0.00000 0.00021 0.00021 1.93080 A22 1.90440 -0.00017 0.00000 -0.00146 -0.00146 1.90294 A23 1.88404 -0.00002 0.00000 -0.00050 -0.00050 1.88354 A24 1.88240 0.00022 0.00000 0.00225 0.00225 1.88464 A25 1.95383 0.00000 0.00000 0.00025 0.00025 1.95408 A26 1.90817 -0.00007 0.00000 -0.00082 -0.00082 1.90735 A27 2.14462 -0.00022 0.00000 -0.00092 -0.00092 2.14370 A28 2.10579 0.00020 0.00000 0.00077 0.00077 2.10656 A29 2.03274 0.00002 0.00000 0.00015 0.00015 2.03289 A30 1.90829 0.00041 0.00000 0.00285 0.00285 1.91113 A31 1.93107 0.00001 0.00000 -0.00010 -0.00010 1.93096 A32 1.92384 -0.00011 0.00000 -0.00083 -0.00083 1.92301 A33 1.90398 -0.00018 0.00000 -0.00081 -0.00082 1.90317 A34 1.89968 -0.00012 0.00000 -0.00043 -0.00043 1.89925 A35 1.89658 -0.00002 0.00000 -0.00070 -0.00070 1.89588 A36 1.98693 -0.00024 0.00000 -0.00071 -0.00071 1.98621 A37 2.11995 -0.00006 0.00000 -0.00035 -0.00035 2.11960 A38 2.17619 0.00030 0.00000 0.00112 0.00112 2.17731 A39 2.07575 -0.00005 0.00000 -0.00022 -0.00022 2.07553 A40 2.04703 0.00005 0.00000 0.00017 0.00017 2.04720 A41 2.16037 0.00001 0.00000 0.00005 0.00005 2.16042 A42 2.12932 0.00000 0.00000 0.00008 0.00008 2.12941 A43 2.05269 0.00030 0.00000 0.00187 0.00187 2.05455 A44 2.10116 -0.00031 0.00000 -0.00194 -0.00194 2.09922 A45 1.99879 0.00010 0.00000 0.00044 0.00044 1.99923 A46 2.07013 0.00054 0.00000 0.00214 0.00214 2.07227 A47 2.21421 -0.00064 0.00000 -0.00256 -0.00257 2.21164 A48 2.04595 -0.00015 0.00000 -0.00070 -0.00070 2.04525 A49 2.11451 -0.00002 0.00000 -0.00026 -0.00026 2.11425 A50 2.12272 0.00017 0.00000 0.00096 0.00096 2.12368 A51 2.06925 -0.00019 0.00000 -0.00084 -0.00084 2.06841 A52 2.12456 -0.00007 0.00000 -0.00065 -0.00065 2.12391 A53 2.08938 0.00027 0.00000 0.00149 0.00149 2.09087 A54 1.92873 -0.00055 0.00000 -0.00230 -0.00230 1.92643 A55 2.13825 0.00018 0.00000 0.00057 0.00057 2.13882 A56 2.21620 0.00037 0.00000 0.00173 0.00173 2.21793 A57 1.92532 -0.00005 0.00000 -0.00060 -0.00060 1.92473 A58 2.10990 -0.00006 0.00000 -0.00025 -0.00025 2.10964 A59 2.24795 0.00011 0.00000 0.00085 0.00085 2.24880 A60 2.06898 -0.00012 0.00000 -0.00049 -0.00049 2.06849 A61 2.08548 -0.00019 0.00000 -0.00077 -0.00077 2.08471 A62 2.12873 0.00032 0.00000 0.00126 0.00126 2.12999 A63 2.12856 -0.00056 0.00000 -0.00226 -0.00226 2.12629 A64 2.07894 0.00051 0.00000 0.00202 0.00202 2.08096 A65 2.07568 0.00005 0.00000 0.00024 0.00024 2.07593 A66 2.00780 -0.00088 0.00000 -0.00364 -0.00364 2.00416 A67 2.12206 0.00037 0.00000 0.00141 0.00141 2.12347 A68 2.15331 0.00050 0.00000 0.00223 0.00223 2.15554 A69 2.10828 -0.00007 0.00000 -0.00022 -0.00022 2.10805 A70 2.09741 0.00013 0.00000 0.00071 0.00071 2.09812 A71 2.07744 -0.00006 0.00000 -0.00048 -0.00048 2.07696 A72 2.10612 0.00015 0.00000 0.00073 0.00073 2.10685 A73 2.06858 0.00031 0.00000 0.00205 0.00205 2.07063 A74 2.10849 -0.00046 0.00000 -0.00278 -0.00278 2.10570 A75 2.09250 -0.00024 0.00000 -0.00103 -0.00103 2.09147 A76 2.10309 -0.00014 0.00000 -0.00114 -0.00114 2.10195 A77 2.08759 0.00039 0.00000 0.00217 0.00217 2.08976 A78 2.09426 -0.00042 0.00000 -0.00189 -0.00189 2.09237 A79 2.10183 0.00001 0.00000 -0.00030 -0.00030 2.10153 A80 2.08710 0.00041 0.00000 0.00219 0.00219 2.08929 A81 2.08952 0.00053 0.00000 0.00217 0.00217 2.09169 A82 2.09483 -0.00018 0.00000 -0.00073 -0.00073 2.09409 A83 2.09883 -0.00035 0.00000 -0.00143 -0.00143 2.09740 A84 3.14036 0.00000 0.00000 0.00005 0.00005 3.14041 A85 3.14118 -0.00000 0.00000 -0.00005 -0.00005 3.14113 D1 0.00518 -0.00002 0.00000 -0.00068 -0.00068 0.00450 D2 -3.12066 -0.00008 0.00000 -0.00478 -0.00478 -3.12544 D3 -0.00464 0.00002 0.00000 0.00127 0.00127 -0.00337 D4 3.13153 0.00002 0.00000 0.00114 0.00114 3.13266 D5 -2.86146 -0.00020 0.00000 -0.01263 -0.01263 -2.87409 D6 -0.78783 -0.00023 0.00000 -0.01163 -0.01163 -0.79945 D7 1.34193 -0.00017 0.00000 -0.01201 -0.01201 1.32992 D8 3.02397 -0.00003 0.00000 0.00000 0.00000 3.02397 D9 0.01760 -0.00003 0.00000 -0.00243 -0.00244 0.01516 D10 -1.02320 -0.00012 0.00000 -0.00423 -0.00423 -1.02743 D11 1.04487 0.00007 0.00000 -0.00225 -0.00225 1.04262 D12 3.11688 -0.00012 0.00000 -0.00433 -0.00433 3.11255 D13 1.95131 -0.00005 0.00000 -0.00101 -0.00101 1.95030 D14 -2.26381 0.00014 0.00000 0.00097 0.00097 -2.26284 D15 -0.19179 -0.00005 0.00000 -0.00111 -0.00111 -0.19291 D16 -0.02427 0.00006 0.00000 0.00273 0.00273 -0.02154 D17 3.11569 0.00007 0.00000 0.00311 0.00311 3.11880 D18 -3.01212 -0.00000 0.00000 -0.00026 -0.00026 -3.01238 D19 0.12784 0.00001 0.00000 0.00012 0.00011 0.12796 D20 -0.00415 0.00001 0.00000 -0.00012 -0.00012 -0.00427 D21 3.12111 0.00007 0.00000 0.00412 0.00412 3.12523 D22 0.00043 0.00001 0.00000 0.00116 0.00116 0.00159 D23 -3.13003 -0.00001 0.00000 -0.00066 -0.00067 -3.13069 D24 -0.00589 0.00003 0.00000 0.00153 0.00153 -0.00436 D25 3.12990 0.00003 0.00000 0.00126 0.00126 3.13116 D26 0.01905 -0.00003 0.00000 -0.00162 -0.00162 0.01743 D27 -3.12082 -0.00005 0.00000 -0.00202 -0.00202 -3.12284 D28 -0.00802 0.00001 0.00000 0.00001 0.00001 -0.00800 D29 3.13950 0.00000 0.00000 0.00029 0.00029 3.13979 D30 -0.88025 -0.00008 0.00000 -0.02542 -0.02542 -0.90567 D31 1.26625 0.00007 0.00000 -0.02111 -0.02111 1.24514 D32 -2.96697 0.00007 0.00000 -0.02185 -0.02185 -2.98882 D33 -2.93934 -0.00019 0.00000 -0.02759 -0.02759 -2.96693 D34 -0.79284 -0.00004 0.00000 -0.02328 -0.02328 -0.81613 D35 1.25712 -0.00004 0.00000 -0.02403 -0.02403 1.23310 D36 1.21219 -0.00020 0.00000 -0.02656 -0.02656 1.18563 D37 -2.92450 -0.00005 0.00000 -0.02226 -0.02226 -2.94675 D38 -0.87453 -0.00005 0.00000 -0.02300 -0.02300 -0.89753 D39 1.30163 -0.00014 0.00000 -0.00605 -0.00605 1.29559 D40 -0.77978 -0.00008 0.00000 -0.00576 -0.00576 -0.78554 D41 -2.87961 -0.00014 0.00000 -0.00638 -0.00638 -2.88599 D42 -2.93687 0.00007 0.00000 -0.00317 -0.00317 -2.94003 D43 1.26491 0.00012 0.00000 -0.00289 -0.00289 1.26203 D44 -0.83492 0.00006 0.00000 -0.00350 -0.00350 -0.83842 D45 -0.82251 -0.00002 0.00000 -0.00470 -0.00470 -0.82721 D46 -2.90391 0.00004 0.00000 -0.00442 -0.00442 -2.90833 D47 1.27944 -0.00002 0.00000 -0.00503 -0.00503 1.27441 D48 -2.99529 -0.00005 0.00000 -0.01917 -0.01917 -3.01446 D49 0.15525 -0.00005 0.00000 -0.01937 -0.01937 0.13588 D50 1.22993 -0.00018 0.00000 -0.02037 -0.02037 1.20956 D51 -1.90272 -0.00018 0.00000 -0.02057 -0.02057 -1.92329 D52 -0.89020 -0.00002 0.00000 -0.01894 -0.01894 -0.90914 D53 2.26034 -0.00002 0.00000 -0.01914 -0.01914 2.24120 D54 1.12913 0.00009 0.00000 0.00399 0.00399 1.13313 D55 -0.96825 0.00005 0.00000 0.00324 0.00324 -0.96501 D56 -3.06646 0.00014 0.00000 0.00473 0.00473 -3.06173 D57 -1.03077 -0.00009 0.00000 -0.00072 -0.00072 -1.03149 D58 -3.12815 -0.00014 0.00000 -0.00147 -0.00147 -3.12962 D59 1.05683 -0.00005 0.00000 0.00001 0.00001 1.05684 D60 -3.10784 0.00002 0.00000 0.00179 0.00179 -3.10605 D61 1.07797 -0.00002 0.00000 0.00104 0.00104 1.07901 D62 -1.02024 0.00006 0.00000 0.00252 0.00252 -1.01772 D63 1.88599 -0.00004 0.00000 0.00152 0.00152 1.88751 D64 -1.23808 -0.00009 0.00000 -0.00302 -0.00302 -1.24111 D65 -2.24182 0.00017 0.00000 0.00600 0.00600 -2.23583 D66 0.91729 0.00011 0.00000 0.00145 0.00145 0.91874 D67 -0.14401 -0.00002 0.00000 0.00218 0.00218 -0.14183 D68 3.01510 -0.00008 0.00000 -0.00236 -0.00236 3.01273 D69 0.01360 -0.00003 0.00000 -0.00148 -0.00148 0.01212 D70 -3.13686 -0.00001 0.00000 -0.00055 -0.00055 -3.13741 D71 -3.13659 -0.00003 0.00000 -0.00129 -0.00129 -3.13788 D72 -0.00387 -0.00001 0.00000 -0.00035 -0.00036 -0.00422 D73 3.13378 0.00001 0.00000 0.00064 0.00065 3.13443 D74 -0.00197 -0.00002 0.00000 -0.00106 -0.00106 -0.00302 D75 0.00058 0.00001 0.00000 0.00046 0.00046 0.00105 D76 -3.13517 -0.00003 0.00000 -0.00124 -0.00124 -3.13641 D77 3.13704 0.00003 0.00000 0.00118 0.00118 3.13822 D78 -0.00075 0.00001 0.00000 0.00053 0.00053 -0.00022 D79 0.00419 0.00001 0.00000 0.00026 0.00026 0.00445 D80 -3.13361 -0.00001 0.00000 -0.00039 -0.00039 -3.13399 D81 0.00212 -0.00001 0.00000 -0.00049 -0.00049 0.00163 D82 -3.14101 -0.00001 0.00000 -0.00034 -0.00034 -3.14136 D83 3.13772 0.00003 0.00000 0.00127 0.00127 3.13898 D84 -0.00542 0.00003 0.00000 0.00142 0.00142 -0.00401 D85 0.00346 -0.00003 0.00000 -0.00165 -0.00165 0.00182 D86 -3.13216 -0.00003 0.00000 -0.00149 -0.00149 -3.13365 D87 3.13284 0.00001 0.00000 0.00039 0.00038 3.13323 D88 -0.00278 0.00001 0.00000 0.00054 0.00054 -0.00224 D89 -3.01237 0.00000 0.00000 -0.00022 -0.00022 -3.01259 D90 0.13206 -0.00000 0.00000 -0.00039 -0.00039 0.13166 D91 0.14189 -0.00003 0.00000 -0.00232 -0.00232 0.13957 D92 -2.99688 -0.00003 0.00000 -0.00249 -0.00249 -2.99937 D93 3.14044 0.00001 0.00000 0.00046 0.00046 3.14091 D94 -0.00120 -0.00001 0.00000 -0.00028 -0.00028 -0.00148 D95 -0.00497 0.00003 0.00000 0.00111 0.00111 -0.00386 D96 3.13657 0.00001 0.00000 0.00038 0.00038 3.13695 D97 3.13973 -0.00001 0.00000 -0.00035 -0.00035 3.13937 D98 -0.00181 0.00001 0.00000 0.00039 0.00039 -0.00142 D99 -0.00035 -0.00001 0.00000 -0.00050 -0.00050 -0.00085 D100 3.14130 0.00001 0.00000 0.00025 0.00025 3.14154 D101 -3.13303 -0.00001 0.00000 -0.00041 -0.00041 -3.13344 D102 0.01935 -0.00003 0.00000 -0.00121 -0.00121 0.01813 D103 0.00573 -0.00001 0.00000 -0.00023 -0.00023 0.00551 D104 -3.12507 -0.00002 0.00000 -0.00103 -0.00103 -3.12611 D105 3.13400 0.00001 0.00000 0.00054 0.00054 3.13454 D106 -0.00453 0.00001 0.00000 0.00056 0.00056 -0.00396 D107 -0.00485 0.00001 0.00000 0.00038 0.00038 -0.00447 D108 3.13981 0.00001 0.00000 0.00040 0.00040 3.14021 D109 -0.00277 -0.00000 0.00000 -0.00006 -0.00006 -0.00283 D110 -3.13949 -0.00001 0.00000 -0.00029 -0.00029 -3.13977 D111 3.12816 0.00002 0.00000 0.00074 0.00074 3.12890 D112 -0.00856 0.00001 0.00000 0.00051 0.00051 -0.00804 D113 0.00101 -0.00001 0.00000 -0.00023 -0.00023 0.00079 D114 -3.13920 -0.00000 0.00000 0.00001 0.00001 -3.13919 D115 3.13947 -0.00001 0.00000 -0.00024 -0.00024 3.13923 D116 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D117 -0.00115 0.00000 0.00000 0.00021 0.00021 -0.00094 D118 -3.14076 -0.00000 0.00000 -0.00007 -0.00007 -3.14083 D119 3.13561 0.00001 0.00000 0.00043 0.00043 3.13604 D120 -0.00400 0.00000 0.00000 0.00014 0.00014 -0.00385 D121 0.00202 -0.00000 0.00000 -0.00007 -0.00007 0.00196 D122 -3.14156 0.00000 0.00000 0.00022 0.00022 -3.14134 D123 -3.14093 -0.00001 0.00000 -0.00030 -0.00031 -3.14124 D124 -0.00133 -0.00000 0.00000 -0.00002 -0.00002 -0.00135 Item Value Threshold Converged? Maximum Force 0.001549 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.124286 0.000006 NO RMS Displacement 0.029066 0.000004 NO Predicted change in Energy=-4.544354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738376 -1.651863 2.607717 2 9 0 -3.568992 -0.840816 1.757248 3 9 0 -6.926620 -0.934879 -1.492141 4 8 0 -0.775378 0.261425 -1.238184 5 7 0 -2.124081 1.986745 0.782362 6 7 0 1.544345 -1.066582 0.251836 7 7 0 -1.908735 2.718809 -0.331357 8 7 0 -3.719265 3.477638 0.771341 9 7 0 8.591626 0.917722 -1.730558 10 6 0 -1.493105 -0.206895 -0.125451 11 6 0 -0.879144 -1.575983 0.282507 12 6 0 -1.332698 0.805264 1.028634 13 6 0 -2.964373 -0.400004 -0.483963 14 6 0 -0.799580 -2.519388 -0.914533 15 6 0 0.477955 -1.408462 0.898829 16 6 0 -3.934618 -0.713220 0.459737 17 6 0 -3.397042 -0.276598 -1.801739 18 6 0 2.640639 -0.970316 1.076386 19 6 0 -5.268474 -0.896741 0.157113 20 6 0 -4.725864 -0.454643 -2.159204 21 6 0 -3.213788 2.443610 1.415361 22 6 0 2.389286 -1.252116 2.391467 23 6 0 -5.640204 -0.761780 -1.168774 24 6 0 3.928139 -0.577136 0.494453 25 6 0 -2.890617 3.600874 -0.289321 26 6 0 5.112327 -0.605426 1.237131 27 6 0 3.975529 -0.158838 -0.839212 28 6 0 6.311726 -0.221285 0.670037 29 6 0 5.170771 0.226315 -1.416079 30 6 0 6.347922 0.198562 -0.663538 31 6 0 7.585866 0.595371 -1.253127 32 1 0 -1.544812 -1.993555 1.039944 33 1 0 -0.282527 1.086846 1.085217 34 1 0 -1.643608 0.387612 1.980944 35 1 0 -0.107779 -2.115755 -1.649222 36 1 0 -1.778753 -2.637429 -1.375833 37 1 0 -0.444036 -3.498360 -0.598132 38 1 0 -0.988358 1.204155 -1.336244 39 1 0 -2.658549 -0.038361 -2.552570 40 1 0 -5.987669 -1.132418 0.925978 41 1 0 -5.055742 -0.357946 -3.182667 42 1 0 -3.588466 1.995922 2.320674 43 1 0 3.068833 -1.241383 3.226006 44 1 0 -3.003894 4.357333 -1.047460 45 1 0 5.101744 -0.938899 2.265451 46 1 0 3.058191 -0.140115 -1.408673 47 1 0 7.223740 -0.246956 1.248682 48 1 0 5.201351 0.550761 -2.446294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464808 0.000000 3 F 8.722102 4.673440 0.000000 4 O 4.554456 4.241677 6.271635 0.000000 5 N 4.976450 3.321637 6.064126 2.979654 0.000000 6 N 2.557795 5.335115 8.649627 3.060209 4.802252 7 N 5.894755 4.448557 6.314746 2.854045 1.350060 8 N 7.039504 4.432114 5.905995 4.800905 2.183459 9 N 9.332574 12.772543 15.630256 9.402868 11.058208 10 C 3.812827 2.873277 5.649857 1.404503 2.456484 11 C 2.833502 3.154459 6.335010 2.387328 3.806936 12 C 3.580549 2.870796 6.377645 2.396837 1.443203 13 C 4.983571 2.362817 4.123338 2.407911 2.829530 14 C 3.940070 4.198292 6.354913 2.799689 4.993896 15 C 1.745669 4.175749 7.795431 2.987673 4.279204 16 C 5.227976 1.354067 3.579251 3.716674 3.266794 17 C 6.199705 3.607534 3.603763 2.734992 3.663432 18 C 2.535367 6.248188 9.906111 4.306227 5.615445 19 C 6.531303 2.334909 2.339004 4.845215 4.311917 20 C 7.349475 4.101960 2.349239 4.119146 4.624117 21 C 5.814999 3.321222 5.801110 4.212965 1.340475 22 C 1.712328 6.006036 10.097977 5.047798 5.783591 23 C 7.465950 3.585773 1.337683 4.971750 4.870774 24 C 3.974357 7.607309 11.040848 5.082154 6.579191 25 C 7.010967 4.937332 6.189438 4.065279 2.083625 26 C 4.701595 8.700071 12.348834 6.445439 7.700116 27 C 4.958791 8.007902 10.949219 4.786117 6.666204 28 C 6.071523 9.959640 13.432722 7.355363 8.720715 29 C 6.274123 9.359072 12.153231 5.948914 7.819663 30 C 6.752199 10.260881 13.348585 7.146717 8.778557 31 C 8.175836 11.642845 14.594897 8.367924 10.018094 32 H 2.790629 2.437342 6.041201 3.296487 4.030471 33 H 3.295569 3.868896 7.407706 2.514441 2.071922 34 H 3.197835 2.294816 6.459220 3.336545 2.055403 35 H 4.364940 5.020906 6.922119 2.503123 5.177701 36 H 4.814141 4.031001 5.423351 3.070678 5.114690 37 H 3.883956 4.730295 7.028127 3.828241 5.900398 38 H 5.166554 4.517883 6.313693 0.971451 2.528005 39 H 6.385221 4.477429 4.488282 2.315991 3.938081 40 H 6.952536 2.574110 2.601529 5.813293 4.967607 41 H 8.293043 5.181346 2.586680 4.741956 5.460189 42 H 5.666594 2.892216 5.854094 4.856687 2.123890 43 H 2.445773 6.810170 11.057302 6.079916 6.584723 44 H 7.967142 5.933505 6.602501 4.666811 3.121219 45 H 4.434461 8.686169 12.601628 6.946711 7.935458 46 H 4.878352 7.377912 10.016739 3.858309 6.014991 47 H 6.773529 10.821015 14.429762 8.392190 9.622299 48 H 7.093147 9.824722 12.255823 6.104469 8.133156 6 7 8 9 10 6 N 0.000000 7 N 5.156847 0.000000 8 N 6.973192 2.251618 0.000000 9 N 7.584953 10.745197 12.820714 0.000000 10 C 3.179231 2.962244 4.397250 10.273408 0.000000 11 C 2.476637 4.458938 5.817588 9.998324 1.554921 12 C 3.519176 2.417240 3.592141 10.301359 1.543408 13 C 4.616737 3.296158 4.145088 11.697500 1.526581 14 C 2.994169 5.386004 6.879757 10.033662 2.539932 15 C 1.293318 4.923821 6.442583 8.840615 2.525468 16 C 5.494281 4.063109 4.207940 12.820458 2.561210 17 C 5.409117 3.653703 4.562769 12.048220 2.537671 18 C 1.375140 6.023968 7.766964 6.845281 4.372078 19 C 6.815594 4.959702 4.681080 14.105245 3.848265 20 C 6.745599 4.620393 5.006412 13.394874 3.827304 21 C 6.026198 2.197708 1.318894 12.312308 3.515683 22 C 2.307893 6.454069 7.893654 7.756823 4.743450 23 C 7.329992 5.171037 5.042491 14.341594 4.312175 24 C 2.445587 6.753838 8.660292 5.378976 5.469118 25 C 6.461183 1.320567 1.351610 11.879325 4.059433 26 C 3.730143 7.925025 9.740913 4.820028 6.756270 27 C 2.815145 6.569881 8.661853 4.823052 5.515226 28 C 4.859768 8.787658 10.691729 3.501162 7.845279 29 C 4.195771 7.583440 9.715382 3.504167 6.801517 30 C 5.051024 8.639119 10.684543 2.586490 7.869919 31 C 6.444143 9.772722 11.841111 1.159053 9.183844 32 H 3.320133 4.921309 5.893585 10.904063 2.133770 33 H 2.944357 2.704541 4.198282 9.311702 2.145922 34 H 3.907370 3.294163 3.914045 10.900288 2.193853 35 H 2.728424 5.324774 7.084349 9.213481 2.807980 36 H 4.019932 5.458674 6.765352 10.968578 2.748190 37 H 3.254174 6.392941 7.827331 10.120640 3.486791 38 H 3.754042 2.037418 4.131403 9.592373 1.926616 39 H 5.156186 3.619115 4.953357 11.320611 2.697697 40 H 7.562410 5.748961 5.140252 14.960485 4.707782 41 H 7.473896 5.244048 5.668514 13.783562 4.696995 42 H 6.324933 3.221386 2.147794 12.881368 3.902111 43 H 3.346686 7.287945 8.623967 7.728551 5.754451 44 H 7.196771 2.096888 2.143282 12.114192 4.895382 45 H 4.089747 8.322803 9.977392 5.620890 7.052962 46 H 2.430506 5.831330 7.985894 5.642830 4.729208 47 H 5.824175 9.731105 11.569348 3.479002 8.824581 48 H 4.823836 7.728307 9.924574 3.484380 7.125735 11 12 13 14 15 11 C 0.000000 12 C 2.536288 0.000000 13 C 2.513679 2.530411 0.000000 14 C 1.526187 3.887599 3.059985 0.000000 15 C 1.499878 2.862847 3.844310 2.480833 0.000000 16 C 3.179888 3.065848 1.389262 3.870313 4.488536 17 C 3.517427 3.666463 1.392468 3.544581 4.856931 18 C 3.658682 4.352284 5.846033 4.265968 2.213753 19 C 4.443345 4.375694 2.442664 4.873646 5.816652 20 C 4.692185 4.823199 2.431516 4.607395 6.110733 21 C 4.784459 2.524328 3.428670 5.990673 5.360431 22 C 3.903234 4.465791 6.136436 4.764922 2.430144 23 C 5.043494 5.083191 2.785663 5.156110 6.490381 24 C 4.914529 5.465601 6.963864 5.301784 3.571890 25 C 5.583266 3.461148 4.006288 6.497764 6.152432 26 C 6.144186 6.600899 8.260596 6.575983 4.715583 27 C 5.180194 5.709257 6.953172 5.327245 4.100655 28 C 7.327619 7.721374 9.349314 7.639556 5.957737 29 C 6.537198 6.971866 8.212289 6.590564 5.482137 30 C 7.501633 7.888184 9.333239 7.650949 6.283314 31 C 8.872956 9.208218 10.624967 8.951652 7.692117 32 H 1.091417 2.806868 2.622375 2.156815 2.110410 33 H 2.844460 1.088737 3.444611 4.155872 2.615269 34 H 2.706437 1.085354 2.905258 4.188893 2.982932 35 H 2.148938 4.147733 3.530122 1.086866 2.708489 36 H 2.164730 4.222862 2.684622 1.088813 3.431790 37 H 2.158790 4.685858 3.995615 1.088533 2.731050 38 H 3.218921 2.422876 2.684091 3.752100 3.737833 39 H 3.683507 3.910831 2.122133 3.506342 4.860760 40 H 5.167963 5.043204 3.415361 5.676922 6.471571 41 H 5.561925 5.740136 3.414469 5.284996 6.955860 42 H 4.924739 2.859287 3.741115 6.215503 5.490651 43 H 4.935856 5.328292 7.132416 5.808785 3.486591 44 H 6.441089 4.440749 4.790757 7.222602 7.011113 45 H 6.333164 6.780403 8.538847 6.887370 4.844334 46 H 4.519338 5.110197 6.098680 4.559332 3.686582 47 H 8.267802 8.623701 10.335527 8.614935 6.853985 48 H 6.995843 7.404978 8.451849 6.912545 6.110555 16 17 18 19 20 16 C 0.000000 17 C 2.365143 0.000000 18 C 6.609112 6.724466 0.000000 19 C 1.380012 2.779197 7.962697 0.000000 20 C 2.748051 1.387533 8.062278 2.419751 0.000000 21 C 3.376150 4.216972 6.785581 4.118600 4.843940 22 C 6.634286 7.212226 1.368220 7.984981 8.483509 23 C 2.358692 2.380719 8.582342 1.383608 1.382499 24 C 7.864011 7.682519 1.466592 9.208346 9.052550 25 C 4.501381 4.192692 7.304501 5.107058 4.828230 26 C 9.080924 9.041693 2.503643 10.440897 10.409026 27 C 8.035237 7.436069 2.471830 9.326776 8.805914 28 C 10.260302 10.018628 3.768693 11.611217 11.396818 29 C 9.343957 8.591221 3.747784 10.616686 9.947830 30 C 10.383820 9.822708 4.258821 11.696743 11.193409 31 C 11.720404 11.031118 5.686236 13.017266 12.389600 32 H 2.772557 3.801823 4.308868 3.980961 4.766748 33 H 4.119372 4.460235 3.574478 5.445701 5.713641 34 H 2.962200 4.221895 4.584427 4.256240 5.229772 35 H 4.589064 3.771606 4.036678 5.601930 4.934175 36 H 3.423398 2.893748 5.321999 4.190235 3.750158 37 H 4.589145 4.533063 4.325533 5.532993 5.480438 38 H 3.947445 2.865497 4.870188 4.996325 4.171070 39 H 3.340326 1.079757 6.489935 3.858873 2.145184 40 H 2.146655 3.858008 8.631142 1.078861 3.401453 41 H 3.827564 2.159830 8.817528 3.389643 1.079651 42 H 3.304899 4.711187 7.010604 3.983832 5.231466 43 H 7.548478 8.247216 2.208550 8.890870 9.506668 44 H 5.371071 4.711350 8.047070 5.846760 5.230322 45 H 9.217774 9.445106 2.733477 10.582452 10.788602 46 H 7.260770 6.468628 2.653131 8.506322 7.826476 47 H 11.195927 11.050202 4.643033 12.556638 12.427785 48 H 9.669984 8.662121 4.613046 10.885321 9.982127 21 22 23 24 25 21 C 0.000000 22 C 6.782743 0.000000 23 C 4.779097 8.797071 0.000000 24 C 7.808976 2.534231 9.713579 0.000000 25 C 2.085579 7.656076 5.231291 8.035266 0.000000 26 C 8.868629 3.027483 11.019517 1.398096 9.168977 27 C 7.971331 3.761477 9.640253 1.398529 7.847406 28 C 9.919304 4.405845 12.104627 2.416391 10.010614 29 C 9.123282 4.941642 10.858853 2.416568 8.811539 30 C 10.039340 5.206565 12.037137 2.792490 9.852226 31 C 11.276938 6.610652 13.295785 4.219926 10.941602 32 H 4.755508 4.225337 4.813309 5.679524 5.905571 33 H 3.246859 3.783598 6.099393 4.565912 3.874509 34 H 2.648108 4.372810 5.216762 5.846774 4.127249 35 H 6.310845 4.827874 5.715926 4.821962 6.501797 36 H 5.972190 5.786553 4.297876 6.349126 6.429088 37 H 6.858038 4.691591 5.900395 5.370587 7.515333 38 H 3.749682 5.597997 5.052981 5.540433 3.234022 39 H 4.713061 7.169194 3.365782 7.277300 4.291874 40 H 4.552131 8.505020 2.155479 9.940715 5.785563 41 H 5.690639 9.343390 2.135520 9.709757 5.360174 42 H 1.077219 6.803549 4.898039 8.151998 3.142441 43 H 7.505261 1.076269 9.766854 2.939560 8.445118 44 H 3.126000 8.507557 5.759355 8.647519 1.076958 45 H 9.017321 2.733388 11.278950 2.155146 9.540138 46 H 7.347688 4.015600 8.723880 2.137683 7.115916 47 H 10.780024 5.068358 13.099244 3.396891 10.930300 48 H 9.450387 5.878946 10.995187 3.397236 8.912669 26 27 28 29 30 26 C 0.000000 27 C 2.408931 0.000000 28 C 1.381201 2.782005 0.000000 29 C 2.781139 1.381927 2.419505 0.000000 30 C 2.405334 2.405586 1.398572 1.397416 0.000000 31 C 3.709675 3.711427 2.447227 2.448558 1.427438 32 H 6.803182 6.113230 8.062442 7.487251 8.366748 33 H 5.656087 4.835928 6.735559 6.060979 6.914481 34 H 6.868919 6.310831 8.085578 7.615875 8.419832 35 H 6.153180 4.599896 7.083645 5.779510 6.928470 36 H 7.644842 6.288334 8.687877 7.516551 8.636727 37 H 6.527666 5.544644 7.614972 6.787364 7.733188 38 H 6.864051 5.171554 7.703783 6.236780 7.435371 39 H 8.664290 6.852818 9.533336 7.915802 9.205492 40 H 11.116855 10.165091 12.335753 11.482256 12.508592 41 H 11.089882 9.332485 12.003388 10.394410 11.691845 42 H 9.145758 8.475960 10.278834 9.686025 10.529379 43 H 2.921633 4.303487 4.253227 5.302947 5.287194 44 H 9.783731 8.315739 10.521137 9.166589 10.242032 45 H 1.081092 3.393492 2.127058 3.862144 3.380201 46 H 3.381755 1.079883 3.861751 2.144137 3.390023 47 H 2.141658 3.862375 1.080397 3.397002 2.149914 48 H 3.861646 2.142168 3.397132 1.080528 2.148693 31 32 33 34 35 31 C 0.000000 32 H 9.763708 0.000000 33 H 8.223200 3.329306 0.000000 34 H 9.781900 2.562264 1.773075 0.000000 35 H 8.166962 3.051493 4.214777 4.669446 0.000000 36 H 9.907681 2.511032 4.708045 4.520741 1.771734 37 H 9.036978 2.481821 4.887111 4.815743 1.769027 38 H 8.596211 4.022594 2.524962 3.478482 3.448938 39 H 10.345927 4.239027 4.488326 4.665224 3.411456 40 H 13.855491 4.526978 6.123654 4.721686 6.493976 41 H 12.823501 5.729947 6.563980 6.233891 5.470255 42 H 11.815214 4.661836 3.644448 2.546478 6.691871 43 H 6.621169 5.160460 4.608171 5.139154 5.884151 44 H 11.240003 6.842511 4.759227 5.174969 7.116915 45 H 4.572225 6.840385 5.872561 6.880432 6.621841 46 H 4.589660 5.533407 4.345724 5.820216 3.739569 47 H 2.664526 8.943248 7.625601 8.920132 8.101939 48 H 2.666748 8.008627 6.544607 8.153559 5.994372 36 37 38 39 40 36 H 0.000000 37 H 1.768471 0.000000 38 H 3.922252 4.791110 0.000000 39 H 2.985617 4.549229 2.410982 0.000000 40 H 5.027760 6.217110 5.964087 4.937641 0.000000 41 H 4.381706 6.148971 4.732129 2.499137 4.283604 42 H 6.197352 6.970939 4.556370 5.362048 4.181849 43 H 6.828248 5.661998 6.576898 8.224483 9.344637 44 H 7.108833 8.274460 3.753441 4.659050 6.552461 45 H 7.967760 6.745859 7.392850 9.178586 11.171693 46 H 5.443683 4.919388 4.264606 5.830949 9.394831 47 H 9.677155 8.530952 8.730757 10.590216 13.244981 48 H 7.748052 7.188983 6.322312 7.882664 11.806756 41 42 43 44 45 41 H 0.000000 42 H 6.162820 0.000000 43 H 10.385580 7.457842 0.000000 44 H 5.568037 4.154794 9.299794 0.000000 45 H 11.540971 9.172566 2.268675 10.233612 0.000000 46 H 8.308454 7.915095 4.763734 7.556877 4.279410 47 H 13.055070 11.094299 4.707648 11.448854 2.452646 48 H 10.323563 10.103136 6.319367 9.152747 4.942625 46 47 48 46 H 0.000000 47 H 4.942141 0.000000 48 H 2.479335 4.287103 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867337 0.0629256 0.0607323 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.5066866735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.4668521075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.003496 -0.002504 -0.004313 Rot= 1.000000 0.000336 0.000073 -0.000191 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3474 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2461 996. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54899047 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008962 0.000004922 -0.000139996 2 9 0.000117941 0.000126806 -0.000232023 3 9 -0.000347712 -0.000055937 -0.000079998 4 8 0.000275957 -0.000250101 0.000139667 5 7 -0.000032581 0.000521277 -0.000278078 6 7 0.000337923 0.000123180 -0.000184917 7 7 0.000243676 -0.000351593 -0.000301839 8 7 -0.000566995 0.000511746 0.000195577 9 7 0.000044627 0.000014031 -0.000030541 10 6 -0.000129522 -0.000306108 0.000131926 11 6 -0.000103562 0.000240426 -0.000086984 12 6 0.000250099 -0.000251136 -0.000243941 13 6 -0.000073161 0.000107406 -0.000105216 14 6 0.000063523 0.000130977 0.000082039 15 6 -0.000123637 0.000151958 0.000243974 16 6 0.000195683 -0.000029868 0.000329163 17 6 0.000123266 0.000214135 0.000227535 18 6 -0.000145179 -0.000131639 -0.000203698 19 6 -0.000228766 -0.000035048 -0.000094863 20 6 -0.000277914 -0.000012967 -0.000026979 21 6 0.000231611 -0.000098622 -0.000616140 22 6 -0.000086332 0.000020223 0.000099935 23 6 0.000572955 0.000113076 0.000148555 24 6 -0.000135850 0.000040726 -0.000146858 25 6 0.000031449 -0.000604537 0.000790029 26 6 -0.000057967 -0.000014678 0.000021870 27 6 -0.000074152 -0.000153357 0.000377037 28 6 0.000126529 0.000058250 -0.000121880 29 6 0.000147986 0.000065546 -0.000121083 30 6 -0.000077993 -0.000046276 0.000115712 31 6 0.000004399 0.000000290 0.000000713 32 1 -0.000031052 0.000052938 -0.000102027 33 1 -0.000008444 0.000000075 0.000030452 34 1 -0.000186949 -0.000106960 0.000179748 35 1 0.000036919 0.000019131 -0.000126453 36 1 0.000055803 -0.000005493 0.000026641 37 1 0.000059589 -0.000000541 -0.000022363 38 1 0.000034077 0.000026573 0.000166513 39 1 -0.000123548 -0.000149319 -0.000087163 40 1 0.000030908 -0.000013549 -0.000007997 41 1 0.000054001 0.000003845 0.000024079 42 1 -0.000066950 0.000103006 -0.000015984 43 1 -0.000075771 0.000010687 0.000012137 44 1 -0.000010591 -0.000048690 0.000073961 45 1 0.000008785 0.000017256 -0.000033909 46 1 -0.000034450 0.000008882 -0.000040577 47 1 -0.000026841 -0.000003298 -0.000015421 48 1 -0.000012828 -0.000017654 0.000049666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790029 RMS 0.000189908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863556 RMS 0.000161573 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= -2.37D-05 DEPred=-4.54D-05 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 5.0454D-01 2.7867D-01 Trust test= 5.22D-01 RLast= 9.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00278 0.00414 0.00441 0.00784 Eigenvalues --- 0.01129 0.01207 0.01295 0.01456 0.01651 Eigenvalues --- 0.01720 0.01720 0.01738 0.01790 0.01843 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02237 Eigenvalues --- 0.02257 0.02262 0.02282 0.02286 0.02293 Eigenvalues --- 0.02313 0.02318 0.02331 0.02340 0.02411 Eigenvalues --- 0.02516 0.02567 0.02598 0.03913 0.04446 Eigenvalues --- 0.04792 0.04918 0.05464 0.05667 0.05774 Eigenvalues --- 0.05836 0.06402 0.07057 0.09196 0.12608 Eigenvalues --- 0.14880 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 0.16040 0.16721 Eigenvalues --- 0.16777 0.17408 0.18075 0.21502 0.22017 Eigenvalues --- 0.22366 0.22433 0.23197 0.23623 0.23713 Eigenvalues --- 0.23869 0.24069 0.24533 0.24633 0.24770 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26738 0.28049 0.29689 0.29779 Eigenvalues --- 0.30184 0.30772 0.32763 0.33463 0.34566 Eigenvalues --- 0.34936 0.34946 0.34973 0.35184 0.35516 Eigenvalues --- 0.35818 0.35925 0.35938 0.35994 0.36016 Eigenvalues --- 0.36052 0.36145 0.36243 0.36327 0.36424 Eigenvalues --- 0.36505 0.39115 0.41314 0.42139 0.42875 Eigenvalues --- 0.43402 0.43730 0.45105 0.45997 0.46241 Eigenvalues --- 0.47311 0.47376 0.47661 0.47980 0.48113 Eigenvalues --- 0.48345 0.48818 0.48885 0.49761 0.52261 Eigenvalues --- 0.53073 0.53740 0.55674 0.56879 0.59598 Eigenvalues --- 0.61797 0.65906 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.71217300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55852 0.44148 Iteration 1 RMS(Cart)= 0.02239375 RMS(Int)= 0.00006455 Iteration 2 RMS(Cart)= 0.00015976 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29884 -0.00018 0.00049 -0.00119 -0.00070 3.29813 R2 3.23583 -0.00014 0.00051 -0.00112 -0.00061 3.23522 R3 2.55882 -0.00020 0.00045 -0.00099 -0.00054 2.55827 R4 2.52785 0.00036 -0.00084 0.00180 0.00096 2.52882 R5 2.65413 -0.00016 -0.00097 0.00135 0.00037 2.65450 R6 1.83578 0.00000 0.00003 -0.00005 -0.00002 1.83576 R7 2.55124 -0.00044 -0.00051 0.00028 -0.00023 2.55102 R8 2.72726 0.00015 -0.00032 0.00079 0.00047 2.72773 R9 2.53313 0.00003 0.00078 -0.00124 -0.00046 2.53267 R10 2.44402 0.00017 -0.00065 0.00123 0.00058 2.44460 R11 2.59864 -0.00022 -0.00059 0.00067 0.00008 2.59871 R12 2.49551 0.00014 0.00026 -0.00026 -0.00001 2.49550 R13 2.49235 -0.00016 -0.00113 0.00166 0.00053 2.49288 R14 2.55417 -0.00013 -0.00058 0.00078 0.00020 2.55437 R15 2.19029 0.00005 -0.00017 0.00031 0.00014 2.19043 R16 2.93838 -0.00064 -0.00041 -0.00096 -0.00137 2.93700 R17 2.91662 -0.00038 -0.00040 -0.00027 -0.00067 2.91595 R18 2.88482 -0.00010 -0.00007 -0.00012 -0.00019 2.88464 R19 2.88408 -0.00005 -0.00017 0.00016 -0.00001 2.88406 R20 2.83436 -0.00020 -0.00037 0.00018 -0.00019 2.83417 R21 2.06248 -0.00007 0.00033 -0.00069 -0.00035 2.06213 R22 2.05742 -0.00001 0.00012 -0.00020 -0.00009 2.05733 R23 2.05102 0.00025 0.00022 0.00013 0.00035 2.05137 R24 2.62532 -0.00015 -0.00014 0.00001 -0.00013 2.62520 R25 2.63138 -0.00008 -0.00026 0.00031 0.00005 2.63144 R26 2.05388 0.00011 0.00001 0.00021 0.00022 2.05410 R27 2.05756 -0.00006 0.00005 -0.00021 -0.00016 2.05740 R28 2.05703 0.00001 0.00008 -0.00010 -0.00002 2.05701 R29 2.60785 0.00006 -0.00004 0.00016 0.00011 2.60796 R30 2.62206 0.00013 -0.00009 0.00034 0.00025 2.62231 R31 2.04044 -0.00006 0.00007 -0.00023 -0.00016 2.04029 R32 2.58556 0.00012 0.00007 0.00005 0.00012 2.58568 R33 2.77146 -0.00011 -0.00016 0.00006 -0.00011 2.77135 R34 2.61464 -0.00011 -0.00003 -0.00011 -0.00014 2.61450 R35 2.03875 -0.00002 -0.00007 0.00008 0.00000 2.03876 R36 2.61254 -0.00007 -0.00004 -0.00003 -0.00007 2.61248 R37 2.04025 -0.00004 -0.00005 0.00001 -0.00004 2.04020 R38 2.03565 -0.00004 0.00004 -0.00013 -0.00009 2.03556 R39 2.03385 -0.00004 -0.00012 0.00012 0.00000 2.03386 R40 2.64202 0.00003 -0.00043 0.00074 0.00031 2.64233 R41 2.64284 -0.00027 -0.00055 0.00048 -0.00006 2.64277 R42 2.03516 -0.00008 -0.00013 0.00005 -0.00008 2.03508 R43 2.61009 0.00011 0.00007 0.00004 0.00012 2.61021 R44 2.04297 -0.00004 0.00022 -0.00042 -0.00021 2.04276 R45 2.61146 0.00013 0.00016 -0.00007 0.00009 2.61155 R46 2.04068 0.00005 0.00024 -0.00029 -0.00005 2.04063 R47 2.64292 -0.00011 -0.00040 0.00050 0.00010 2.64302 R48 2.04166 -0.00003 0.00005 -0.00014 -0.00009 2.04157 R49 2.64073 -0.00004 -0.00026 0.00037 0.00011 2.64084 R50 2.04190 -0.00005 0.00003 -0.00015 -0.00012 2.04178 R51 2.69747 0.00006 0.00039 -0.00055 -0.00015 2.69731 A1 1.55845 -0.00006 -0.00062 0.00084 0.00022 1.55867 A2 1.86661 -0.00020 -0.00034 -0.00032 -0.00066 1.86596 A3 2.09118 0.00004 -0.00035 0.00059 0.00025 2.09143 A4 1.91178 0.00009 -0.00031 0.00062 0.00031 1.91208 A5 2.27078 -0.00014 0.00049 -0.00129 -0.00080 2.26998 A6 1.95615 -0.00019 0.00023 -0.00089 -0.00066 1.95549 A7 1.78988 -0.00047 -0.00102 0.00032 -0.00071 1.78917 A8 1.79231 -0.00069 -0.00131 0.00012 -0.00119 1.79112 A9 1.87515 -0.00032 -0.00097 0.00060 -0.00037 1.87478 A10 1.89720 0.00006 -0.00047 0.00058 0.00011 1.89731 A11 1.92690 0.00040 0.00072 0.00186 0.00258 1.92947 A12 1.91792 0.00016 0.00030 -0.00086 -0.00057 1.91736 A13 1.90793 0.00025 0.00037 0.00063 0.00100 1.90893 A14 1.93770 -0.00053 0.00002 -0.00271 -0.00269 1.93501 A15 1.93807 0.00013 -0.00073 0.00155 0.00082 1.93889 A16 1.94629 -0.00015 -0.00092 0.00046 -0.00046 1.94583 A17 1.85264 -0.00004 0.00043 -0.00093 -0.00049 1.85215 A18 1.92215 -0.00002 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1.98647 A37 2.11960 -0.00022 0.00015 -0.00086 -0.00070 2.11889 A38 2.17731 0.00006 -0.00049 0.00096 0.00047 2.17778 A39 2.07553 -0.00028 0.00010 -0.00093 -0.00083 2.07470 A40 2.04720 0.00022 -0.00008 0.00074 0.00066 2.04786 A41 2.16042 0.00006 -0.00002 0.00018 0.00016 2.16059 A42 2.12941 -0.00011 -0.00004 -0.00026 -0.00030 2.12911 A43 2.05455 0.00021 -0.00082 0.00217 0.00135 2.05590 A44 2.09922 -0.00010 0.00086 -0.00191 -0.00106 2.09816 A45 1.99923 0.00008 -0.00020 0.00053 0.00033 1.99956 A46 2.07227 -0.00016 -0.00095 0.00111 0.00017 2.07244 A47 2.21164 0.00008 0.00113 -0.00163 -0.00050 2.21114 A48 2.04525 -0.00010 0.00031 -0.00083 -0.00052 2.04473 A49 2.11425 0.00003 0.00011 -0.00010 0.00002 2.11427 A50 2.12368 0.00007 -0.00042 0.00093 0.00051 2.12418 A51 2.06841 0.00000 0.00037 -0.00057 -0.00019 2.06821 A52 2.12391 -0.00005 0.00029 -0.00068 -0.00039 2.12351 A53 2.09087 0.00004 -0.00066 0.00125 0.00059 2.09146 A54 1.92643 0.00038 0.00102 -0.00053 0.00049 1.92691 A55 2.13882 -0.00007 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0.00001 0.00011 0.00011 0.00022 3.13945 D116 -0.00075 0.00000 0.00000 0.00005 0.00005 -0.00070 D117 -0.00094 0.00000 -0.00009 0.00026 0.00016 -0.00077 D118 -3.14083 0.00001 0.00003 0.00031 0.00034 -3.14049 D119 3.13604 -0.00000 -0.00019 0.00021 0.00002 3.13606 D120 -0.00385 0.00000 -0.00006 0.00026 0.00019 -0.00366 D121 0.00196 -0.00000 0.00003 -0.00015 -0.00012 0.00184 D122 -3.14134 -0.00001 -0.00010 -0.00020 -0.00029 3.14155 D123 -3.14124 0.00000 0.00013 -0.00009 0.00004 -3.14119 D124 -0.00135 -0.00000 0.00001 -0.00014 -0.00013 -0.00148 Item Value Threshold Converged? Maximum Force 0.000864 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.108084 0.000006 NO RMS Displacement 0.022404 0.000004 NO Predicted change in Energy=-1.861822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.727043 -1.650365 2.592082 2 9 0 -3.541533 -0.833672 1.764167 3 9 0 -6.947730 -0.925718 -1.434946 4 8 0 -0.785824 0.257868 -1.265118 5 7 0 -2.119472 1.982862 0.766556 6 7 0 1.546985 -1.063657 0.241252 7 7 0 -1.918608 2.713373 -0.350737 8 7 0 -3.719164 3.469535 0.771669 9 7 0 8.608874 0.911150 -1.697333 10 6 0 -1.493881 -0.209186 -0.145431 11 6 0 -0.876273 -1.577105 0.258154 12 6 0 -1.322556 0.803433 1.006206 13 6 0 -2.969486 -0.400616 -0.486158 14 6 0 -0.786498 -2.514809 -0.942628 15 6 0 0.476787 -1.406281 0.882154 16 6 0 -3.926590 -0.709144 0.472290 17 6 0 -3.420953 -0.277713 -1.797691 18 6 0 2.638009 -0.967481 1.072839 19 6 0 -5.265349 -0.889589 0.189864 20 6 0 -4.755555 -0.452538 -2.135171 21 6 0 -3.203994 2.436512 1.410171 22 6 0 2.378468 -1.248469 2.386567 23 6 0 -5.655743 -0.755592 -1.130669 24 6 0 3.929455 -0.575121 0.499298 25 6 0 -2.901945 3.593226 -0.297906 26 6 0 5.108436 -0.602330 1.250556 27 6 0 3.986625 -0.159810 -0.834883 28 6 0 6.312111 -0.220131 0.691108 29 6 0 5.186016 0.223401 -1.404499 30 6 0 6.357637 0.196502 -0.643243 31 6 0 7.599863 0.590905 -1.225198 32 1 0 -1.543695 -2.000749 1.010389 33 1 0 -0.272569 1.087379 1.052594 34 1 0 -1.623961 0.386007 1.961878 35 1 0 -0.095446 -2.104097 -1.674263 36 1 0 -1.763400 -2.637797 -1.407246 37 1 0 -0.425233 -3.492597 -0.629100 38 1 0 -0.999383 1.200638 -1.361424 39 1 0 -2.693690 -0.043906 -2.560658 40 1 0 -5.973669 -1.121934 0.969763 41 1 0 -5.099820 -0.356807 -3.153952 42 1 0 -3.567431 1.989023 2.320096 43 1 0 3.052401 -1.237338 3.225644 44 1 0 -3.025416 4.348507 -1.055570 45 1 0 5.090554 -0.933298 2.279468 46 1 0 3.073760 -0.141778 -1.411460 47 1 0 7.219759 -0.245150 1.276518 48 1 0 5.223684 0.545273 -2.435219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424158 0.000000 3 F 8.697368 4.673861 0.000000 4 O 4.561591 4.238154 6.276847 0.000000 5 N 4.963419 3.309131 6.051325 2.980254 0.000000 6 N 2.557916 5.316500 8.659611 3.075318 4.795845 7 N 5.890829 4.437142 6.301632 2.854609 1.349939 8 N 7.021114 4.419751 5.883115 4.802894 2.183859 9 N 9.331865 12.753775 15.666872 9.427298 11.059689 10 C 3.808343 2.868697 5.649844 1.404700 2.455230 11 C 2.832527 3.150298 6.336678 2.386559 3.804916 12 C 3.568891 2.859803 6.371167 2.396796 1.443454 13 C 4.970087 2.361935 4.123391 2.410137 2.823612 14 C 3.941097 4.212265 6.381878 2.791368 4.992712 15 C 1.745297 4.153639 7.792518 2.995722 4.270856 16 C 5.199588 1.353781 3.579349 3.717271 3.255636 17 C 6.193557 3.607001 3.604116 2.741238 3.657788 18 C 2.534999 6.219531 9.908437 4.323211 5.606421 19 C 6.500630 2.335187 2.339171 4.847656 4.298848 20 C 7.337615 4.101701 2.349436 4.125582 4.615206 21 C 5.792454 3.306561 5.780557 4.213217 1.340234 22 C 1.712006 5.967064 10.083953 5.061285 5.770390 23 C 7.443081 3.585534 1.338192 4.976071 4.858375 24 C 3.973832 7.581715 11.053387 5.103028 6.572992 25 C 7.001202 4.925306 6.171070 4.066703 2.082934 26 C 4.700498 8.668292 12.355875 6.466132 7.691562 27 C 4.958903 7.992641 10.977560 4.809972 6.666338 28 C 6.070606 9.930870 13.447726 7.378075 8.714956 29 C 6.274241 9.344942 12.188076 5.973566 7.821722 30 C 6.751432 10.239650 13.376060 7.170741 8.777243 31 C 8.174997 11.623098 14.627939 8.392393 10.018487 32 H 2.789404 2.433435 6.028180 3.294488 4.032385 33 H 3.296133 3.857835 7.402580 2.514619 2.072379 34 H 3.173513 2.281181 6.449927 3.336524 2.055304 35 H 4.368531 5.031132 6.956985 2.494574 5.172766 36 H 4.813726 4.058877 5.459786 3.059532 5.118857 37 H 3.885560 4.744358 7.055582 3.821064 5.899064 38 H 5.170975 4.513342 6.317407 0.971440 2.528789 39 H 6.390059 4.477351 4.487948 2.325821 3.938003 40 H 6.914528 2.574774 2.601907 5.814833 4.953371 41 H 8.285079 5.181076 2.587164 4.749324 5.452239 42 H 5.635745 2.877036 5.832880 4.856747 2.123702 43 H 2.445257 6.766005 11.037248 6.093813 6.570013 44 H 7.960703 5.922185 6.583763 4.668298 3.120442 45 H 4.433074 8.648028 12.598302 6.965256 7.923217 46 H 4.879679 7.370578 10.052134 3.882979 6.018929 47 H 6.772052 10.788399 14.440670 8.414410 9.614849 48 H 7.093262 9.816585 12.300719 6.129105 8.138793 6 7 8 9 10 6 N 0.000000 7 N 5.160110 0.000000 8 N 6.968752 2.252461 0.000000 9 N 7.584739 10.765185 12.830504 0.000000 10 C 3.182218 2.960387 4.396128 10.282472 0.000000 11 C 2.477114 4.457063 5.815007 9.999168 1.554196 12 C 3.507912 2.417528 3.592609 10.293398 1.543054 13 C 4.622473 3.289318 4.137900 11.715209 1.526483 14 C 2.992082 5.381997 6.881259 10.028948 2.540042 15 C 1.293627 4.922345 6.433646 8.840537 2.524381 16 C 5.489907 4.052528 4.194522 12.824605 2.559220 17 C 5.427283 3.646547 4.553285 12.088847 2.539343 18 C 1.375180 6.028102 7.758316 6.845023 4.373981 19 C 6.814751 4.947147 4.661668 14.117303 3.846991 20 C 6.763347 4.610365 4.990639 13.440957 3.828420 21 C 6.015759 2.197650 1.319175 12.309637 3.513416 22 C 2.308224 6.453983 7.877093 7.756298 4.741963 23 C 7.338689 5.158313 5.022044 14.372837 4.311653 24 C 2.445694 6.762883 8.656489 5.378769 5.473770 25 C 6.462989 1.320562 1.351717 11.901718 4.057613 26 C 3.730342 7.933308 9.733240 4.820139 6.759729 27 C 2.815466 6.584934 8.667892 4.822444 5.523923 28 C 4.860075 8.799751 10.688621 3.501367 7.850696 29 C 4.196136 7.601714 9.724985 3.503529 6.811271 30 C 5.051010 8.655427 10.689090 2.586484 7.877737 31 C 6.444019 9.791365 11.848813 1.159126 9.192509 32 H 3.319942 4.920992 5.891830 10.903466 2.132627 33 H 2.931895 2.706037 4.199120 9.299097 2.146613 34 H 3.888055 3.294182 3.913391 10.880097 2.193609 35 H 2.729340 5.318237 7.083734 9.211810 2.807782 36 H 4.019218 5.456677 6.772901 10.966461 2.750086 37 H 3.247600 6.389187 7.828373 10.106889 3.486651 38 H 3.765580 2.038340 4.134633 9.618485 1.926336 39 H 5.184006 3.617608 4.949774 11.375651 2.701885 40 H 7.556081 5.735575 5.118947 14.963202 4.705876 41 H 7.497137 5.234895 5.653105 13.844051 4.698488 42 H 6.308541 3.221281 2.147689 12.867166 3.900071 43 H 3.347094 7.287630 8.604112 7.728266 5.752384 44 H 7.202786 2.096540 2.143054 12.148415 4.893518 45 H 4.090012 8.327336 9.963410 5.620989 7.054024 46 H 2.431535 5.848141 7.996966 5.641619 4.740330 47 H 5.824267 9.742205 11.563468 3.480009 8.828972 48 H 4.823927 7.749713 9.940320 3.483943 7.137087 11 12 13 14 15 11 C 0.000000 12 C 2.534899 0.000000 13 C 2.513895 2.527699 0.000000 14 C 1.526180 3.885363 3.073047 0.000000 15 C 1.499776 2.852343 3.841931 2.480837 0.000000 16 C 3.178623 3.058423 1.389194 3.888778 4.477021 17 C 3.519988 3.665240 1.392496 3.560349 4.862880 18 C 3.658624 4.338969 5.847718 4.264221 2.213547 19 C 4.443121 4.367878 2.442762 4.897345 5.806751 20 C 4.694836 4.819875 2.431456 4.629096 6.114840 21 C 4.780643 2.523874 3.420578 5.991288 5.347336 22 C 3.902754 4.451211 6.129603 4.764890 2.429930 23 C 5.044507 5.076742 2.785207 5.180710 6.487123 24 C 4.914992 5.453530 6.971152 5.299221 3.571880 25 C 5.580759 3.460942 3.998847 6.496066 6.148450 26 C 6.144249 6.587377 8.264968 6.574031 4.715319 27 C 5.181817 5.701302 6.969008 5.323564 4.101325 28 C 7.328144 7.709417 9.357701 7.637073 5.957723 29 C 6.538928 6.964872 8.230733 6.586504 5.482835 30 C 7.502510 7.878732 9.347537 7.647189 6.283323 31 C 8.873865 9.199668 10.641449 8.947421 7.692067 32 H 1.091230 2.812891 2.613993 2.156822 2.110019 33 H 2.845184 1.088692 3.443145 4.149794 2.609392 34 H 2.704722 1.085540 2.902085 4.189538 2.965002 35 H 2.149802 4.140585 3.545919 1.086980 2.711026 36 H 2.164629 4.226247 2.703336 1.088730 3.431679 37 H 2.158649 4.683513 4.006745 1.088523 2.729513 38 H 3.217770 2.422372 2.685407 3.745030 3.742826 39 H 3.687737 3.914142 2.122935 3.515788 4.874520 40 H 5.166916 5.034006 3.415424 5.701236 6.457314 41 H 5.565064 5.737664 3.414288 5.305815 6.963482 42 H 4.920489 2.858565 3.734030 6.217995 5.472793 43 H 4.935172 5.313276 7.123251 5.808922 3.486299 44 H 6.438755 4.440519 4.783464 7.220154 7.009835 45 H 6.332711 6.765014 8.537956 6.886423 4.843867 46 H 4.522227 5.105500 6.119151 4.555510 3.688347 47 H 8.267823 8.610676 10.341756 8.612555 6.853570 48 H 6.997730 7.400223 8.474761 6.907547 6.111183 16 17 18 19 20 16 C 0.000000 17 C 2.365293 0.000000 18 C 6.597072 6.739936 0.000000 19 C 1.380072 2.779669 7.952910 0.000000 20 C 2.748069 1.387666 8.075969 2.420061 0.000000 21 C 3.361089 4.207667 6.769782 4.098936 4.829431 22 C 6.611285 7.216902 1.368282 7.961297 8.483744 23 C 2.358305 2.380666 8.584094 1.383535 1.382464 24 C 7.857234 7.706692 1.466536 9.205382 9.076610 25 C 4.489264 4.183646 7.305483 5.091093 4.814522 26 C 9.069113 9.063535 2.503583 10.431827 10.429952 27 C 8.039244 7.470817 2.471943 9.337114 8.843198 28 C 10.252707 10.046391 3.768723 11.607626 11.425195 29 C 9.350485 8.630506 3.748032 10.630699 9.991276 30 C 10.384119 9.857913 4.258571 11.703310 11.231657 31 C 11.723084 11.069807 5.685907 13.027200 12.432745 32 H 2.763328 3.791868 4.307922 3.969716 4.754740 33 H 4.112921 4.460933 3.562910 5.438801 5.712298 34 H 2.953021 4.219486 4.559243 4.245808 5.224543 35 H 4.607737 3.796038 4.038595 5.628312 4.965550 36 H 3.454237 2.910314 5.321013 4.227368 3.776006 37 H 4.606536 4.547024 4.319289 5.556355 5.501082 38 H 3.946937 2.870514 4.884363 4.997400 4.176182 39 H 3.340861 1.079674 6.517845 3.859272 2.144599 40 H 2.146720 3.858480 8.613680 1.078863 3.401840 41 H 3.827563 2.159698 8.838138 3.390039 1.079628 42 H 3.289908 4.702735 6.985989 3.963234 5.217497 43 H 7.521055 8.249793 2.208871 8.861256 9.503601 44 H 5.359693 4.702032 8.053834 5.831471 5.216220 45 H 9.199186 9.460379 2.733514 10.564709 10.801205 46 H 7.271542 6.507608 2.653942 8.524330 7.868831 47 H 11.184952 11.075945 4.642809 12.548866 12.453544 48 H 9.682700 8.707095 4.613091 10.907323 10.033487 21 22 23 24 25 21 C 0.000000 22 C 6.759905 0.000000 23 C 4.759881 8.784215 0.000000 24 C 7.796519 2.533918 9.724473 0.000000 25 C 2.084886 7.650567 5.214319 8.042305 0.000000 26 C 8.851923 3.026672 11.025483 1.398258 9.174237 27 C 7.967820 3.761527 9.665284 1.398496 7.862952 28 C 9.906112 4.405179 12.117554 2.416580 10.020911 29 C 9.122088 4.941751 10.889314 2.416821 8.831499 30 C 10.032893 5.205908 12.060902 2.792288 9.868984 31 C 11.272744 6.609925 13.324154 4.219644 10.961832 32 H 4.754545 4.224116 4.800363 5.678820 5.903307 33 H 3.246732 3.776728 6.094403 4.552697 3.875143 34 H 2.646782 4.344112 5.207914 5.822657 4.126272 35 H 6.308243 4.831428 5.747248 4.823066 6.498483 36 H 5.980114 5.786046 4.332381 6.348081 6.430597 37 H 6.858168 4.689467 5.924610 5.361739 7.513500 38 H 3.750924 5.608516 5.055865 5.559591 3.236555 39 H 4.709603 7.186989 3.365282 7.315160 4.288607 40 H 4.530739 8.472399 2.155713 9.929361 5.768467 41 H 5.676971 9.349717 2.135826 9.742776 5.347001 42 H 1.077171 6.770487 4.878703 8.129787 3.141700 43 H 7.479010 1.076271 9.748914 2.939510 8.438246 44 H 3.125300 8.507434 5.742481 8.661984 1.076917 45 H 8.995044 2.732437 11.275793 2.155330 9.540037 46 H 7.349787 4.016616 8.755561 2.137988 7.134375 47 H 10.764004 5.067243 13.108533 3.396918 10.938959 48 H 9.454605 5.878978 11.034312 3.397308 8.937783 26 27 28 29 30 26 C 0.000000 27 C 2.409012 0.000000 28 C 1.381264 2.782116 0.000000 29 C 2.781576 1.381974 2.419996 0.000000 30 C 2.405225 2.405282 1.398624 1.397472 0.000000 31 C 3.709497 3.710984 2.447103 2.448237 1.427357 32 H 6.801772 6.113798 8.061403 7.487826 8.366209 33 H 5.643539 4.822736 6.722966 6.048133 6.901388 34 H 6.841634 6.292730 8.059993 7.598336 8.398123 35 H 6.155507 4.598708 7.085273 5.777877 6.928062 36 H 7.643898 6.287353 8.686891 7.515374 8.635288 37 H 6.519834 5.533019 7.605510 6.774658 7.721203 38 H 6.883211 5.195030 7.725893 6.262269 7.459880 39 H 8.701170 6.900605 9.576507 7.968559 9.255312 40 H 11.097833 10.168082 12.321984 11.488499 12.506046 41 H 11.120632 9.379785 12.043061 10.449672 11.742364 42 H 9.117549 8.463754 10.253746 9.675374 10.511968 43 H 2.920872 4.303687 4.252563 5.303234 5.286660 44 H 9.797375 8.339205 10.541003 9.195970 10.268926 45 H 1.080981 3.393542 2.126898 3.862470 3.379969 46 H 3.382062 1.079855 3.861845 2.143601 3.389459 47 H 2.141479 3.862441 1.080350 3.397573 2.150301 48 H 3.862021 2.142086 3.397710 1.080465 2.149108 31 32 33 34 35 31 C 0.000000 32 H 9.763153 0.000000 33 H 8.210360 3.339772 0.000000 34 H 9.761063 2.570676 1.773409 0.000000 35 H 8.165934 3.052124 4.201505 4.664600 0.000000 36 H 9.905975 2.509793 4.706414 4.529220 1.771498 37 H 9.023994 2.482839 4.881350 4.815982 1.768914 38 H 8.621911 4.021275 2.523603 3.478226 3.440383 39 H 10.399215 4.231323 4.494132 4.667170 3.432339 40 H 13.856134 4.516485 6.114774 4.709367 6.519895 41 H 12.880224 5.717543 6.563768 6.229373 5.503294 42 H 11.799673 4.661451 3.643574 2.544614 6.690532 43 H 6.620564 5.158900 4.602378 5.108886 5.888065 44 H 11.271419 6.839352 4.759988 5.174020 7.113621 45 H 4.571926 6.838368 5.861011 6.850265 6.625509 46 H 4.588804 5.535523 4.333626 5.807456 3.736795 47 H 2.664967 8.941536 7.613196 8.892662 8.104013 48 H 2.666919 8.009485 6.532038 8.139414 5.990940 36 37 38 39 40 36 H 0.000000 37 H 1.768300 0.000000 38 H 3.914001 4.784600 0.000000 39 H 2.987318 4.557443 2.420274 0.000000 40 H 5.066990 6.241920 5.964252 4.938044 0.000000 41 H 4.402907 6.169264 4.738393 2.497872 4.284164 42 H 6.209274 6.972756 4.557413 5.358917 4.158297 43 H 6.827657 5.660317 6.588010 8.241550 9.304422 44 H 7.108081 8.271986 3.755987 4.654957 6.536046 45 H 7.967049 6.740451 7.409259 9.209359 11.143067 46 H 5.443184 4.907446 4.288949 5.881643 9.406748 47 H 9.675975 8.521923 8.752333 10.632069 13.226087 48 H 7.746483 7.174727 6.348945 7.940257 11.821768 41 42 43 44 45 41 H 0.000000 42 H 6.149499 0.000000 43 H 10.389095 7.419676 0.000000 44 H 5.553948 4.154043 9.298942 0.000000 45 H 11.562790 9.137960 2.267544 10.241529 0.000000 46 H 8.360020 7.910135 4.764813 7.582168 4.279826 47 H 13.092499 11.065443 4.706421 11.467517 2.452135 48 H 10.387736 10.098571 6.319615 9.187800 4.942890 46 47 48 46 H 0.000000 47 H 4.942187 0.000000 48 H 2.478365 4.287899 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891694 0.0628518 0.0606399 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.4749777909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3119.4351162967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.001116 0.000115 0.003304 Rot= 1.000000 0.000256 -0.000103 0.000153 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3547 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3338 2930. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54900231 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000101166 0.000018255 -0.000021100 2 9 -0.000094053 -0.000059554 0.000056389 3 9 0.000013839 -0.000008944 0.000012734 4 8 -0.000119295 -0.000185292 0.000145333 5 7 0.000053394 0.000205730 -0.000190122 6 7 0.000086514 0.000059113 0.000032448 7 7 0.000221157 -0.000138893 -0.000018589 8 7 -0.000196294 0.000061476 0.000047071 9 7 -0.000095217 -0.000025577 0.000066628 10 6 0.000000485 -0.000167873 0.000093557 11 6 0.000064140 0.000093315 -0.000134987 12 6 -0.000016703 0.000139167 -0.000076680 13 6 0.000106570 0.000034606 -0.000434690 14 6 0.000051868 0.000140196 0.000029418 15 6 0.000176688 -0.000190117 0.000027083 16 6 -0.000088037 -0.000032213 0.000019388 17 6 0.000169834 0.000005122 0.000288073 18 6 -0.000082048 0.000079386 -0.000175823 19 6 -0.000035399 -0.000013495 -0.000037991 20 6 -0.000104928 -0.000024924 0.000045493 21 6 0.000138553 0.000334133 -0.000269667 22 6 0.000001499 -0.000079714 0.000029662 23 6 0.000054785 0.000037292 -0.000020505 24 6 -0.000022647 0.000031546 -0.000146148 25 6 -0.000140304 -0.000306963 0.000424849 26 6 -0.000076026 0.000045517 -0.000141349 27 6 -0.000068987 -0.000108110 0.000262143 28 6 -0.000096256 0.000030136 -0.000167070 29 6 0.000123145 -0.000021347 0.000157034 30 6 0.000027874 -0.000018470 0.000107873 31 6 0.000216680 0.000062044 -0.000138825 32 1 0.000020633 -0.000046984 0.000021933 33 1 -0.000004203 -0.000004325 -0.000020601 34 1 -0.000006205 0.000024156 0.000012090 35 1 -0.000017094 0.000020862 0.000044811 36 1 -0.000091130 0.000040555 -0.000019520 37 1 0.000010456 -0.000021026 0.000007643 38 1 0.000007904 0.000012519 0.000077677 39 1 0.000061967 -0.000018850 -0.000029545 40 1 0.000005921 -0.000002104 -0.000037321 41 1 -0.000002040 0.000005114 0.000038903 42 1 -0.000052521 0.000010604 -0.000004228 43 1 -0.000042169 0.000010150 -0.000031644 44 1 -0.000013994 -0.000006818 0.000042900 45 1 -0.000019033 -0.000014666 0.000032116 46 1 -0.000094391 -0.000026832 0.000019373 47 1 0.000025808 0.000020108 -0.000054057 48 1 0.000040425 0.000001989 0.000027842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434690 RMS 0.000110253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361468 RMS 0.000093234 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-05 DEPred=-1.86D-05 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 5.0454D-01 1.6648D-01 Trust test= 6.36D-01 RLast= 5.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00321 0.00386 0.00443 0.00773 Eigenvalues --- 0.01126 0.01191 0.01316 0.01466 0.01662 Eigenvalues --- 0.01720 0.01723 0.01735 0.01791 0.01839 Eigenvalues --- 0.02029 0.02113 0.02121 0.02182 0.02189 Eigenvalues --- 0.02203 0.02224 0.02225 0.02227 0.02234 Eigenvalues --- 0.02257 0.02261 0.02282 0.02285 0.02293 Eigenvalues --- 0.02314 0.02319 0.02331 0.02353 0.02409 Eigenvalues --- 0.02521 0.02578 0.02597 0.03998 0.04454 Eigenvalues --- 0.04792 0.05424 0.05509 0.05679 0.05766 Eigenvalues --- 0.05864 0.06427 0.07551 0.09119 0.12631 Eigenvalues --- 0.14546 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16102 0.16721 Eigenvalues --- 0.17041 0.17253 0.18447 0.21865 0.22082 Eigenvalues --- 0.22275 0.22432 0.23237 0.23637 0.23834 Eigenvalues --- 0.23874 0.24259 0.24627 0.24686 0.24903 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26544 0.27183 0.28197 0.29576 0.29756 Eigenvalues --- 0.30034 0.30724 0.32590 0.33476 0.34561 Eigenvalues --- 0.34938 0.34972 0.34998 0.35201 0.35501 Eigenvalues --- 0.35820 0.35920 0.35937 0.36000 0.36037 Eigenvalues --- 0.36063 0.36148 0.36216 0.36326 0.36407 Eigenvalues --- 0.36489 0.39032 0.41380 0.42146 0.42873 Eigenvalues --- 0.43458 0.43874 0.45200 0.45959 0.46548 Eigenvalues --- 0.47295 0.47402 0.47929 0.47993 0.48329 Eigenvalues --- 0.48361 0.48824 0.48982 0.50189 0.52154 Eigenvalues --- 0.53073 0.53664 0.55579 0.56936 0.60392 Eigenvalues --- 0.62097 0.65742 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.14575204D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82004 0.34640 -0.16644 Iteration 1 RMS(Cart)= 0.01148232 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29813 -0.00009 -0.00006 -0.00028 -0.00033 3.29780 R2 3.23522 0.00003 -0.00008 0.00001 -0.00008 3.23515 R3 2.55827 0.00003 -0.00007 -0.00002 -0.00009 2.55818 R4 2.52882 -0.00002 0.00014 0.00007 0.00021 2.52903 R5 2.65450 -0.00029 0.00030 -0.00060 -0.00030 2.65420 R6 1.83576 0.00000 -0.00001 0.00001 -0.00000 1.83575 R7 2.55102 -0.00027 0.00023 -0.00056 -0.00033 2.55069 R8 2.72773 0.00013 0.00004 0.00027 0.00030 2.72804 R9 2.53267 0.00009 -0.00021 0.00020 -0.00001 2.53266 R10 2.44460 -0.00004 0.00014 -0.00004 0.00010 2.44470 R11 2.59871 -0.00021 0.00021 -0.00045 -0.00024 2.59847 R12 2.49550 0.00014 -0.00010 0.00023 0.00014 2.49564 R13 2.49288 -0.00025 0.00033 -0.00045 -0.00012 2.49276 R14 2.55437 -0.00017 0.00018 -0.00033 -0.00015 2.55422 R15 2.19043 -0.00012 0.00004 -0.00006 -0.00002 2.19041 R16 2.93700 -0.00011 0.00040 -0.00098 -0.00058 2.93643 R17 2.91595 0.00016 0.00027 -0.00011 0.00016 2.91611 R18 2.88464 -0.00005 0.00006 -0.00021 -0.00015 2.88448 R19 2.88406 -0.00017 0.00007 -0.00041 -0.00034 2.88372 R20 2.83417 -0.00006 0.00017 -0.00034 -0.00016 2.83400 R21 2.06213 0.00002 -0.00006 0.00002 -0.00005 2.06208 R22 2.05733 -0.00001 -0.00003 -0.00000 -0.00003 2.05730 R23 2.05137 0.00000 -0.00015 0.00024 0.00009 2.05146 R24 2.62520 0.00023 0.00008 0.00018 0.00026 2.62546 R25 2.63144 -0.00029 0.00009 -0.00044 -0.00035 2.63108 R26 2.05410 -0.00004 -0.00004 0.00004 -0.00001 2.05409 R27 2.05740 0.00008 0.00001 0.00010 0.00011 2.05751 R28 2.05701 0.00003 -0.00003 0.00007 0.00004 2.05705 R29 2.60796 0.00001 -0.00000 0.00005 0.00005 2.60801 R30 2.62231 0.00006 -0.00001 0.00014 0.00012 2.62243 R31 2.04029 0.00006 0.00000 0.00006 0.00006 2.04035 R32 2.58568 0.00008 -0.00005 0.00017 0.00012 2.58580 R33 2.77135 -0.00005 0.00008 -0.00019 -0.00011 2.77125 R34 2.61450 -0.00010 0.00003 -0.00019 -0.00015 2.61435 R35 2.03876 -0.00003 0.00003 -0.00008 -0.00005 2.03871 R36 2.61248 -0.00011 0.00003 -0.00019 -0.00016 2.61232 R37 2.04020 -0.00004 0.00003 -0.00010 -0.00007 2.04013 R38 2.03556 0.00001 0.00000 -0.00001 -0.00001 2.03555 R39 2.03386 -0.00005 0.00004 -0.00012 -0.00008 2.03378 R40 2.64233 -0.00009 0.00011 -0.00015 -0.00005 2.64228 R41 2.64277 -0.00031 0.00022 -0.00063 -0.00041 2.64236 R42 2.03508 -0.00003 0.00006 -0.00013 -0.00007 2.03501 R43 2.61021 0.00007 -0.00005 0.00016 0.00011 2.61032 R44 2.04276 0.00003 -0.00004 0.00005 0.00001 2.04277 R45 2.61155 0.00016 -0.00007 0.00029 0.00021 2.61177 R46 2.04063 0.00007 -0.00008 0.00018 0.00010 2.04073 R47 2.64302 -0.00020 0.00013 -0.00038 -0.00024 2.64278 R48 2.04157 -0.00001 -0.00000 -0.00003 -0.00004 2.04153 R49 2.64084 -0.00009 0.00008 -0.00017 -0.00009 2.64076 R50 2.04178 -0.00002 0.00001 -0.00008 -0.00007 2.04171 R51 2.69731 0.00015 -0.00012 0.00029 0.00017 2.69749 A1 1.55867 -0.00011 0.00019 -0.00036 -0.00016 1.55851 A2 1.86596 -0.00010 0.00025 -0.00079 -0.00054 1.86541 A3 2.09143 0.00004 0.00009 0.00007 0.00015 2.09158 A4 1.91208 -0.00001 0.00006 -0.00003 0.00003 1.91212 A5 2.26998 -0.00003 -0.00004 -0.00024 -0.00028 2.26970 A6 1.95549 -0.00002 0.00003 -0.00028 -0.00025 1.95524 A7 1.78917 -0.00023 0.00051 -0.00122 -0.00071 1.78846 A8 1.79112 -0.00030 0.00071 -0.00181 -0.00110 1.79001 A9 1.87478 -0.00011 0.00043 -0.00164 -0.00120 1.87358 A10 1.89731 -0.00012 0.00016 -0.00092 -0.00077 1.89654 A11 1.92947 -0.00003 -0.00073 0.00029 -0.00044 1.92903 A12 1.91736 0.00026 -0.00001 0.00155 0.00154 1.91890 A13 1.90893 -0.00009 -0.00032 0.00073 0.00041 1.90934 A14 1.93501 0.00009 0.00048 -0.00006 0.00042 1.93543 A15 1.93889 -0.00022 0.00013 -0.00098 -0.00086 1.93803 A16 1.94583 0.00015 0.00043 -0.00022 0.00021 1.94604 A17 1.85215 0.00006 -0.00007 0.00054 0.00046 1.85261 A18 1.92225 -0.00001 0.00019 -0.00055 -0.00036 1.92189 A19 1.91752 0.00005 -0.00057 0.00067 0.00010 1.91762 A20 1.88515 -0.00001 -0.00014 0.00065 0.00051 1.88566 A21 1.92943 0.00010 0.00028 -0.00033 -0.00005 1.92938 A22 1.90332 -0.00003 -0.00031 0.00018 -0.00014 1.90318 A23 1.88291 -0.00005 0.00003 -0.00017 -0.00015 1.88276 A24 1.88603 -0.00007 0.00012 -0.00018 -0.00005 1.88598 A25 1.95398 0.00003 0.00006 0.00024 0.00030 1.95427 A26 1.90770 0.00002 -0.00020 0.00028 0.00009 1.90778 A27 2.14106 0.00036 0.00032 -0.00012 0.00021 2.14126 A28 2.10897 -0.00033 -0.00031 0.00009 -0.00022 2.10876 A29 2.03314 -0.00003 -0.00002 0.00003 0.00001 2.03315 A30 1.91221 -0.00005 0.00028 -0.00024 0.00004 1.91225 A31 1.93092 -0.00006 -0.00001 -0.00025 -0.00026 1.93066 A32 1.92283 0.00002 -0.00011 0.00019 0.00008 1.92291 A33 1.90275 0.00004 -0.00006 0.00002 -0.00005 1.90271 A34 1.89894 0.00002 -0.00002 0.00006 0.00004 1.89898 A35 1.89572 0.00003 -0.00009 0.00024 0.00015 1.89588 A36 1.98647 0.00012 -0.00017 0.00049 0.00032 1.98679 A37 2.11889 0.00003 0.00007 -0.00017 -0.00010 2.11879 A38 2.17778 -0.00015 0.00010 -0.00033 -0.00023 2.17755 A39 2.07470 0.00017 0.00011 0.00008 0.00019 2.07489 A40 2.04786 -0.00012 -0.00009 -0.00006 -0.00015 2.04772 A41 2.16059 -0.00005 -0.00002 -0.00002 -0.00004 2.16054 A42 2.12911 0.00004 0.00007 -0.00006 0.00001 2.12912 A43 2.05590 -0.00004 0.00007 0.00012 0.00019 2.05609 A44 2.09816 0.00001 -0.00013 -0.00007 -0.00020 2.09796 A45 1.99956 -0.00002 0.00001 0.00001 0.00002 1.99958 A46 2.07244 -0.00008 0.00033 -0.00047 -0.00014 2.07229 A47 2.21114 0.00010 -0.00034 0.00046 0.00013 2.21127 A48 2.04473 0.00001 -0.00002 -0.00005 -0.00008 2.04465 A49 2.11427 0.00001 -0.00005 0.00010 0.00005 2.11432 A50 2.12418 -0.00003 0.00007 -0.00005 0.00002 2.12421 A51 2.06821 0.00003 -0.00011 0.00009 -0.00001 2.06820 A52 2.12351 0.00000 -0.00004 -0.00002 -0.00006 2.12346 A53 2.09146 -0.00003 0.00014 -0.00007 0.00007 2.09153 A54 1.92691 0.00022 -0.00047 0.00115 0.00068 1.92759 A55 2.13894 -0.00006 0.00007 -0.00014 -0.00007 2.13887 A56 2.21732 -0.00016 0.00040 -0.00101 -0.00061 2.21672 A57 1.92457 0.00003 -0.00007 0.00014 0.00007 1.92464 A58 2.10931 -0.00003 0.00002 -0.00019 -0.00017 2.10913 A59 2.24930 -0.00001 0.00005 0.00005 0.00010 2.24940 A60 2.06819 -0.00002 -0.00003 -0.00007 -0.00010 2.06810 A61 2.08440 0.00002 -0.00007 0.00005 -0.00002 2.08438 A62 2.13059 -0.00000 0.00010 0.00002 0.00012 2.13071 A63 2.12608 0.00011 -0.00034 0.00056 0.00023 2.12630 A64 2.08123 -0.00006 0.00029 -0.00036 -0.00007 2.08116 A65 2.07588 -0.00006 0.00005 -0.00020 -0.00016 2.07573 A66 2.00521 0.00032 -0.00080 0.00190 0.00111 2.00632 A67 2.12293 -0.00013 0.00033 -0.00079 -0.00045 2.12248 A68 2.15503 -0.00019 0.00046 -0.00112 -0.00065 2.15438 A69 2.10804 0.00005 -0.00004 0.00016 0.00012 2.10817 A70 2.09834 -0.00005 0.00008 -0.00016 -0.00008 2.09826 A71 2.07676 -0.00001 -0.00004 0.00000 -0.00004 2.07672 A72 2.10720 -0.00001 0.00006 -0.00002 0.00004 2.10724 A73 2.07121 -0.00007 0.00024 -0.00036 -0.00012 2.07109 A74 2.10478 0.00008 -0.00030 0.00037 0.00008 2.10486 A75 2.09117 0.00006 -0.00012 0.00019 0.00007 2.09124 A76 2.10162 0.00004 -0.00013 0.00022 0.00009 2.10171 A77 2.09038 -0.00009 0.00025 -0.00042 -0.00017 2.09022 A78 2.09181 0.00011 -0.00021 0.00037 0.00016 2.09196 A79 2.10141 -0.00001 -0.00003 0.00001 -0.00001 2.10139 A80 2.08997 -0.00010 0.00024 -0.00038 -0.00014 2.08983 A81 2.09226 -0.00015 0.00026 -0.00049 -0.00023 2.09202 A82 2.09395 0.00008 -0.00010 0.00026 0.00016 2.09411 A83 2.09697 0.00007 -0.00016 0.00024 0.00007 2.09705 A84 3.14115 -0.00004 -0.00012 -0.00094 -0.00106 3.14009 A85 3.14153 -0.00001 -0.00008 -0.00029 -0.00037 3.14116 D1 0.00550 -0.00001 -0.00029 -0.00009 -0.00038 0.00512 D2 -3.12681 0.00002 -0.00055 0.00103 0.00048 -3.12633 D3 -0.00498 0.00001 0.00050 -0.00038 0.00012 -0.00487 D4 3.13243 -0.00000 0.00023 -0.00019 0.00004 3.13247 D5 -2.87318 -0.00010 -0.00227 0.00296 0.00069 -2.87248 D6 -0.79936 0.00009 -0.00195 0.00339 0.00144 -0.79792 D7 1.32839 0.00010 -0.00172 0.00290 0.00118 1.32956 D8 3.02449 -0.00005 -0.00009 -0.00095 -0.00104 3.02345 D9 0.01744 -0.00004 -0.00082 0.00045 -0.00037 0.01707 D10 -1.02644 0.00006 -0.00088 0.00274 0.00186 -1.02458 D11 1.04472 0.00002 -0.00075 0.00243 0.00168 1.04640 D12 3.11492 -0.00000 -0.00115 0.00277 0.00162 3.11654 D13 1.94924 0.00005 0.00002 0.00105 0.00107 1.95031 D14 -2.26278 0.00001 0.00015 0.00074 0.00089 -2.26189 D15 -0.19258 -0.00001 -0.00024 0.00108 0.00083 -0.19175 D16 -0.02411 0.00004 0.00092 -0.00052 0.00040 -0.02371 D17 3.11855 -0.00001 0.00056 -0.00086 -0.00030 3.11825 D18 -3.01308 0.00004 0.00008 0.00103 0.00111 -3.01196 D19 0.12959 -0.00001 -0.00027 0.00069 0.00041 0.13000 D20 -0.00434 0.00001 -0.00001 0.00054 0.00053 -0.00381 D21 3.12760 -0.00002 0.00026 -0.00062 -0.00036 3.12724 D22 0.00036 -0.00000 0.00041 -0.00086 -0.00045 -0.00009 D23 -3.13187 -0.00002 0.00010 -0.00093 -0.00083 -3.13270 D24 -0.00569 0.00002 0.00049 -0.00028 0.00021 -0.00548 D25 3.13063 0.00001 0.00030 -0.00028 0.00002 3.13065 D26 0.01903 -0.00003 -0.00056 0.00030 -0.00026 0.01877 D27 -3.12369 0.00002 -0.00018 0.00066 0.00048 -3.12322 D28 -0.00813 0.00001 0.00002 0.00000 0.00003 -0.00810 D29 3.13884 0.00002 0.00022 0.00000 0.00022 3.13906 D30 -0.89015 -0.00000 -0.00702 -0.00080 -0.00783 -0.89798 D31 1.26106 -0.00007 -0.00638 -0.00238 -0.00876 1.25230 D32 -2.97371 0.00002 -0.00636 -0.00140 -0.00776 -2.98147 D33 -2.95102 0.00006 -0.00746 0.00039 -0.00706 -2.95809 D34 -0.79982 -0.00001 -0.00681 -0.00118 -0.00799 -0.80781 D35 1.24860 0.00009 -0.00679 -0.00020 -0.00699 1.24161 D36 1.20459 -0.00016 -0.00783 -0.00100 -0.00883 1.19575 D37 -2.92739 -0.00023 -0.00719 -0.00258 -0.00976 -2.93716 D38 -0.87897 -0.00013 -0.00717 -0.00159 -0.00876 -0.88773 D39 1.29876 -0.00002 -0.00158 0.00122 -0.00035 1.29840 D40 -0.78289 -0.00000 -0.00144 0.00131 -0.00012 -0.78301 D41 -2.88462 0.00000 -0.00131 0.00093 -0.00038 -2.88500 D42 -2.93756 -0.00007 -0.00097 -0.00040 -0.00137 -2.93894 D43 1.26398 -0.00006 -0.00083 -0.00031 -0.00114 1.26283 D44 -0.83775 -0.00005 -0.00070 -0.00069 -0.00140 -0.83915 D45 -0.82561 0.00004 -0.00107 0.00150 0.00044 -0.82518 D46 -2.90726 0.00006 -0.00093 0.00159 0.00067 -2.90659 D47 1.27419 0.00007 -0.00080 0.00121 0.00041 1.27461 D48 -3.01179 -0.00007 -0.00367 0.00003 -0.00364 -3.01543 D49 0.13571 -0.00005 -0.00319 -0.00044 -0.00363 0.13208 D50 1.21054 0.00014 -0.00357 0.00141 -0.00216 1.20838 D51 -1.92515 0.00016 -0.00309 0.00094 -0.00215 -1.92729 D52 -0.90638 -0.00018 -0.00365 -0.00098 -0.00462 -0.91100 D53 2.24112 -0.00016 -0.00317 -0.00144 -0.00461 2.23650 D54 1.12989 0.00001 0.00125 -0.00178 -0.00053 1.12936 D55 -0.96839 0.00003 0.00115 -0.00148 -0.00033 -0.96872 D56 -3.06478 0.00002 0.00134 -0.00174 -0.00040 -3.06519 D57 -1.03478 -0.00001 0.00047 -0.00042 0.00005 -1.03473 D58 -3.13306 0.00001 0.00038 -0.00012 0.00025 -3.13281 D59 1.05373 -0.00000 0.00056 -0.00038 0.00018 1.05391 D60 -3.10926 -0.00002 0.00088 -0.00129 -0.00042 -3.10968 D61 1.07564 0.00001 0.00078 -0.00100 -0.00022 1.07542 D62 -1.02075 -0.00001 0.00097 -0.00126 -0.00029 -1.02104 D63 1.88257 0.00009 0.00114 -0.00268 -0.00154 1.88103 D64 -1.24869 0.00013 0.00086 -0.00144 -0.00058 -1.24926 D65 -2.23996 -0.00010 0.00174 -0.00449 -0.00275 -2.24271 D66 0.91197 -0.00006 0.00146 -0.00325 -0.00179 0.91018 D67 -0.14579 -0.00006 0.00107 -0.00360 -0.00253 -0.14831 D68 3.00614 -0.00002 0.00079 -0.00236 -0.00157 3.00458 D69 0.01115 -0.00001 -0.00007 -0.00037 -0.00044 0.01071 D70 -3.13939 0.00001 0.00026 -0.00043 -0.00017 -3.13956 D71 -3.13611 -0.00003 -0.00053 0.00008 -0.00045 -3.13656 D72 -0.00346 -0.00001 -0.00020 0.00002 -0.00018 -0.00364 D73 3.13654 0.00000 -0.00027 0.00072 0.00044 3.13698 D74 0.00048 0.00001 -0.00081 0.00175 0.00094 0.00142 D75 0.00050 0.00002 0.00018 0.00028 0.00045 0.00095 D76 -3.13556 0.00002 -0.00036 0.00131 0.00095 -3.13461 D77 3.13669 0.00002 0.00047 -0.00042 0.00005 3.13675 D78 -0.00152 0.00001 0.00032 -0.00031 0.00002 -0.00151 D79 0.00392 -0.00001 0.00014 -0.00036 -0.00022 0.00370 D80 -3.13430 -0.00001 -0.00001 -0.00025 -0.00026 -3.13456 D81 0.00176 -0.00001 -0.00010 -0.00021 -0.00032 0.00145 D82 -3.14071 -0.00001 -0.00017 0.00015 -0.00003 -3.14074 D83 3.13769 -0.00002 0.00044 -0.00127 -0.00082 3.13687 D84 -0.00478 -0.00001 0.00038 -0.00091 -0.00053 -0.00532 D85 0.00377 -0.00001 -0.00063 0.00078 0.00015 0.00393 D86 -3.13321 0.00001 -0.00033 0.00057 0.00024 -3.13297 D87 3.13513 0.00000 -0.00028 0.00085 0.00057 3.13570 D88 -0.00186 0.00002 0.00002 0.00064 0.00066 -0.00120 D89 -3.01384 -0.00001 0.00019 -0.00119 -0.00100 -3.01485 D90 0.12952 -0.00002 0.00032 -0.00184 -0.00152 0.12800 D91 0.13837 -0.00003 -0.00017 -0.00127 -0.00144 0.13693 D92 -3.00145 -0.00003 -0.00004 -0.00191 -0.00195 -3.00341 D93 3.14096 -0.00000 0.00007 -0.00015 -0.00009 3.14087 D94 -0.00142 0.00001 -0.00006 0.00043 0.00037 -0.00105 D95 -0.00403 -0.00000 0.00022 -0.00026 -0.00005 -0.00408 D96 3.13678 0.00002 0.00009 0.00032 0.00041 3.13719 D97 3.13951 0.00001 -0.00008 0.00043 0.00034 3.13986 D98 -0.00129 -0.00001 0.00004 -0.00016 -0.00011 -0.00141 D99 -0.00122 0.00001 -0.00002 0.00008 0.00006 -0.00116 D100 3.14117 -0.00001 0.00011 -0.00051 -0.00040 3.14077 D101 -3.13444 -0.00001 0.00011 -0.00067 -0.00056 -3.13500 D102 0.01708 -0.00001 -0.00001 -0.00047 -0.00048 0.01660 D103 0.00539 -0.00000 -0.00002 -0.00003 -0.00005 0.00534 D104 -3.12627 0.00000 -0.00014 0.00017 0.00003 -3.12624 D105 3.13556 0.00001 -0.00009 0.00062 0.00053 3.13609 D106 -0.00319 0.00000 -0.00004 0.00037 0.00033 -0.00287 D107 -0.00431 0.00000 0.00003 -0.00001 0.00003 -0.00429 D108 3.14012 -0.00001 0.00008 -0.00026 -0.00017 3.13994 D109 -0.00288 0.00000 -0.00000 0.00001 0.00001 -0.00287 D110 -3.13968 0.00000 -0.00007 0.00016 0.00009 -3.13959 D111 3.12891 -0.00000 0.00012 -0.00019 -0.00007 3.12884 D112 -0.00789 -0.00000 0.00006 -0.00004 0.00001 -0.00788 D113 0.00074 0.00000 -0.00003 0.00007 0.00004 0.00078 D114 -3.13940 -0.00000 0.00004 -0.00015 -0.00011 -3.13952 D115 3.13945 0.00001 -0.00008 0.00032 0.00024 3.13969 D116 -0.00070 0.00000 -0.00001 0.00010 0.00009 -0.00061 D117 -0.00077 0.00000 0.00001 0.00005 0.00006 -0.00072 D118 -3.14049 0.00000 -0.00007 0.00027 0.00020 -3.14029 D119 3.13606 -0.00000 0.00007 -0.00009 -0.00003 3.13603 D120 -0.00366 0.00000 -0.00001 0.00013 0.00011 -0.00355 D121 0.00184 -0.00000 0.00001 -0.00009 -0.00008 0.00176 D122 3.14155 -0.00001 0.00009 -0.00031 -0.00022 3.14133 D123 -3.14119 0.00000 -0.00006 0.00013 0.00007 -3.14112 D124 -0.00148 -0.00000 0.00002 -0.00009 -0.00007 -0.00155 Item Value Threshold Converged? Maximum Force 0.000361 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.049393 0.000006 NO RMS Displacement 0.011479 0.000004 NO Predicted change in Energy=-5.723462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732523 -1.643409 2.599228 2 9 0 -3.551908 -0.846114 1.759439 3 9 0 -6.937893 -0.928606 -1.461083 4 8 0 -0.779781 0.263337 -1.249174 5 7 0 -2.127940 1.984259 0.775015 6 7 0 1.547786 -1.062022 0.245293 7 7 0 -1.923055 2.714558 -0.341475 8 7 0 -3.731157 3.467809 0.772308 9 7 0 8.607799 0.898508 -1.714596 10 6 0 -1.493714 -0.206478 -0.134581 11 6 0 -0.875575 -1.573854 0.268855 12 6 0 -1.330702 0.805692 1.018770 13 6 0 -2.966705 -0.399699 -0.485106 14 6 0 -0.788215 -2.511313 -0.932069 15 6 0 0.478957 -1.403027 0.889443 16 6 0 -3.929085 -0.715374 0.465903 17 6 0 -3.410256 -0.271228 -1.798606 18 6 0 2.640577 -0.964920 1.074235 19 6 0 -5.265680 -0.897337 0.174232 20 6 0 -4.742465 -0.446978 -2.145205 21 6 0 -3.216297 2.436247 1.413288 22 6 0 2.383685 -1.242945 2.389181 23 6 0 -5.648106 -0.757071 -1.147896 24 6 0 3.931039 -0.575222 0.496821 25 6 0 -2.908799 3.592084 -0.293152 26 6 0 5.111651 -0.600494 1.245534 27 6 0 3.985759 -0.165063 -0.838828 28 6 0 6.314506 -0.221432 0.682062 29 6 0 5.184351 0.215018 -1.412485 30 6 0 6.357649 0.190045 -0.653834 31 6 0 7.599030 0.580993 -1.240132 32 1 0 -1.541533 -1.997442 1.022381 33 1 0 -0.281457 1.091220 1.071428 34 1 0 -1.637197 0.387492 1.972537 35 1 0 -0.098887 -2.100392 -1.665205 36 1 0 -1.766233 -2.634176 -1.394498 37 1 0 -0.426135 -3.489125 -0.619483 38 1 0 -0.993833 1.206107 -1.344353 39 1 0 -2.678814 -0.032717 -2.556146 40 1 0 -5.978279 -1.135542 0.948410 41 1 0 -5.080555 -0.346863 -3.165591 42 1 0 -3.583355 1.988265 2.321508 43 1 0 3.059307 -1.230378 3.226823 44 1 0 -3.030277 4.346811 -1.051638 45 1 0 5.095728 -0.927575 2.275726 46 1 0 3.071627 -0.148653 -1.413543 47 1 0 7.223420 -0.245023 1.265528 48 1 0 5.220091 0.532844 -2.444490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438162 0.000000 3 F 8.708178 4.673699 0.000000 4 O 4.553344 4.238787 6.275984 0.000000 5 N 4.966888 3.317799 6.051493 2.979336 0.000000 6 N 2.558061 5.324109 8.656573 3.067177 4.803269 7 N 5.889967 4.443578 6.298791 2.852977 1.349764 8 N 7.027563 4.429051 5.882147 4.802672 2.184316 9 N 9.332223 12.766014 15.654749 9.420548 11.073983 10 C 3.807180 2.869253 5.649793 1.404543 2.455389 11 C 2.832218 3.148683 6.337249 2.385133 3.805888 12 C 3.571112 2.865451 6.371660 2.396087 1.443615 13 C 4.974356 2.362146 4.123422 2.409574 2.823949 14 C 3.941568 4.201797 6.372076 2.792724 4.991910 15 C 1.745120 4.161120 7.794851 2.989125 4.275828 16 C 5.209886 1.353732 3.579339 3.717187 3.260014 17 C 6.195680 3.606972 3.604204 2.739896 3.654461 18 C 2.535077 6.231411 9.908392 4.313432 5.614797 19 C 6.512732 2.335063 2.339130 4.847322 4.302319 20 C 7.342791 4.101583 2.349445 4.124352 4.612411 21 C 5.800279 3.317582 5.782259 4.212701 1.340226 22 C 1.711965 5.982083 10.090350 5.051141 5.777122 23 C 7.452447 3.585328 1.338305 4.975146 4.858400 24 C 3.973870 7.593555 11.049523 5.093477 6.583279 25 C 7.002533 4.931969 6.167196 4.065372 2.082264 26 C 4.700736 8.682263 12.354147 6.455908 7.701559 27 C 4.958758 8.001953 10.967971 4.802321 6.678427 28 C 6.070920 9.944702 13.443186 7.368418 8.726317 29 C 6.274261 9.354642 12.176166 5.966563 7.834856 30 C 6.751741 10.251675 13.366917 7.162591 8.790110 31 C 8.175424 11.635183 14.616766 8.384836 10.032144 32 H 2.789825 2.431135 6.035785 3.294139 4.032246 33 H 3.292495 3.862962 7.402801 2.513745 2.072409 34 H 3.183217 2.287644 6.451298 3.336164 2.055372 35 H 4.368691 5.022425 6.941667 2.494777 5.172630 36 H 4.814068 4.041425 5.446050 3.064276 5.115423 37 H 3.887063 4.734473 7.047520 3.821327 5.899042 38 H 5.162546 4.515405 6.316841 0.971439 2.526546 39 H 6.388226 4.477519 4.487932 2.324252 3.932974 40 H 6.929502 2.574648 2.601795 5.814689 4.958663 41 H 8.288911 5.180920 2.587175 4.747804 5.447976 42 H 5.647388 2.889743 5.836870 4.856457 2.123650 43 H 2.445075 6.782997 11.045883 6.083118 6.576685 44 H 7.960542 5.927961 6.577776 4.666746 3.119700 45 H 4.433354 8.663417 12.600467 6.954480 7.931726 46 H 4.879347 7.377363 10.039974 3.876867 6.031135 47 H 6.772443 10.803377 14.437607 8.404368 9.625915 48 H 7.093196 9.824588 12.284930 6.123715 8.152630 6 7 8 9 10 6 N 0.000000 7 N 5.162711 0.000000 8 N 6.975984 2.253250 0.000000 9 N 7.584763 10.774154 12.846628 0.000000 10 C 3.182292 2.959660 4.396474 10.283871 0.000000 11 C 2.476935 4.456478 5.816029 9.999052 1.553890 12 C 3.517430 2.417626 3.593020 10.307944 1.543140 13 C 4.620907 3.287617 4.138006 11.711794 1.526402 14 C 2.990573 5.380185 6.878642 10.026182 2.538894 15 C 1.293680 4.923345 6.439241 8.840597 2.524239 16 C 5.492262 4.054682 4.199058 12.827028 2.559412 17 C 5.420798 3.640043 4.548954 12.075140 2.538958 18 C 1.375051 6.030716 7.767834 6.845268 4.373652 19 C 6.815826 4.948220 4.665508 14.116166 3.847126 20 C 6.757219 4.604109 4.985999 13.424802 3.828163 21 C 6.024830 2.197526 1.319112 12.327106 3.513856 22 C 2.308185 6.454945 7.886494 7.756701 4.741082 23 C 7.335859 5.155437 5.021105 14.362901 4.311489 24 C 2.445432 6.767260 8.667828 5.379065 5.473809 25 C 6.466202 1.320635 1.351637 11.912509 4.056683 26 C 3.730231 7.936955 9.745271 4.820004 6.759498 27 C 2.814883 6.591939 8.680111 4.823008 5.524700 28 C 4.859936 8.804833 10.702056 3.501061 7.850823 29 C 4.195672 7.609861 9.738596 3.504059 6.812286 30 C 5.050830 8.662609 10.703347 2.586564 7.878499 31 C 6.443876 9.799479 11.864096 1.159115 9.193495 32 H 3.320056 4.920224 5.892874 10.903510 2.132699 33 H 2.943651 2.706726 4.199772 9.317615 2.146636 34 H 3.902380 3.294177 3.913257 10.900276 2.193931 35 H 2.727589 5.316351 7.080940 9.208813 2.806289 36 H 4.017873 5.453659 6.766845 10.963707 2.748704 37 H 3.245771 6.387780 7.826825 10.102602 3.485775 38 H 3.759150 2.035839 4.133823 9.613690 1.925831 39 H 5.174135 3.608803 4.943654 11.356189 2.701598 40 H 7.559195 5.738633 5.125565 14.966050 4.706098 41 H 7.488690 5.226636 5.646206 13.821265 4.698101 42 H 6.320089 3.221114 2.147305 12.888054 3.900752 43 H 3.347023 7.288292 8.614408 7.728877 5.751296 44 H 7.203899 2.096312 2.142581 12.156279 4.892286 45 H 4.090065 8.329357 9.974647 5.620667 7.053389 46 H 2.430652 5.856121 8.008409 5.642374 4.741458 47 H 5.824191 9.746773 11.577183 3.479269 8.828942 48 H 4.823314 7.759323 9.954228 3.484684 7.138449 11 12 13 14 15 11 C 0.000000 12 C 2.536091 0.000000 13 C 2.513945 2.528066 0.000000 14 C 1.526000 3.886205 3.066677 0.000000 15 C 1.499690 2.858327 3.842998 2.480308 0.000000 16 C 3.178009 3.061192 1.389332 3.878761 4.481415 17 C 3.520772 3.663593 1.392309 3.555835 4.861332 18 C 3.658246 4.348471 5.847446 4.263003 2.213297 19 C 4.442932 4.370081 2.442879 4.886359 5.811032 20 C 4.695782 4.818718 2.431355 4.622691 6.114439 21 C 4.782219 2.523850 3.421810 5.989543 5.354375 22 C 3.902315 4.457759 6.131823 4.764494 2.429574 23 C 5.044935 5.077071 2.785125 5.171314 6.489138 24 C 4.914547 5.464913 6.969495 5.297314 3.571594 25 C 5.580033 3.460564 3.996815 6.492807 6.150329 26 C 6.143957 6.597931 8.264095 6.572793 4.715158 27 C 5.181141 5.714700 6.965410 5.320189 4.100870 28 C 7.327827 7.721241 9.356010 7.635288 5.957584 29 C 6.538323 6.978955 8.226640 6.582949 5.482488 30 C 7.502148 7.892235 9.344509 7.644483 6.283200 31 C 8.873519 9.213753 10.637978 8.944448 7.692000 32 H 1.091206 2.811055 2.618476 2.156716 2.110304 33 H 2.846001 1.088676 3.443283 4.153198 2.613927 34 H 2.707301 1.085588 2.902975 4.190533 2.976097 35 H 2.149668 4.143237 3.536858 1.086976 2.710433 36 H 2.164323 4.224482 2.694627 1.088786 3.431180 37 H 2.158565 4.684824 4.002138 1.088544 2.729076 38 H 3.216304 2.420364 2.684984 3.745860 3.737182 39 H 3.688821 3.911567 2.122914 3.515029 4.870456 40 H 5.166382 5.037193 3.415555 5.689087 6.463043 41 H 5.566217 5.735735 3.414111 5.300721 6.961821 42 H 4.922820 2.858330 3.736269 6.216492 5.482157 43 H 4.934658 5.319141 7.126097 5.808666 3.485880 44 H 6.437447 4.440120 4.780623 7.216302 7.010218 45 H 6.332588 6.773711 8.538364 6.886142 4.843801 46 H 4.521290 5.119319 6.114447 4.551083 3.687701 47 H 8.267580 8.621943 10.340566 8.611144 6.853481 48 H 6.996968 7.414952 8.469501 6.903192 6.110733 16 17 18 19 20 16 C 0.000000 17 C 2.365259 0.000000 18 C 6.602484 6.734018 0.000000 19 C 1.380097 2.779694 7.957604 0.000000 20 C 2.748001 1.387731 8.071082 2.419993 0.000000 21 C 3.367243 4.205271 6.781288 4.104634 4.827530 22 C 6.620301 7.214676 1.368347 7.971087 8.483880 23 C 2.358203 2.380638 8.583900 1.383455 1.382378 24 C 7.861434 7.697793 1.466480 9.208010 9.067878 25 C 4.491252 4.176485 7.309692 5.091978 4.806917 26 C 9.075017 9.055281 2.503669 10.436705 10.422297 27 C 8.040518 7.458786 2.471659 9.335504 8.829949 28 C 10.257771 10.036294 3.768863 11.611005 11.414942 29 C 9.351400 8.617006 3.747908 10.628177 9.975810 30 C 10.387035 9.845570 4.258732 11.703413 11.217955 31 C 11.725552 11.056336 5.686159 13.026383 12.417261 32 H 2.766545 3.798672 4.307997 3.974777 4.762720 33 H 4.115293 4.459008 3.572954 5.440754 5.710812 34 H 2.956182 4.218906 4.575512 4.248597 5.224445 35 H 4.596772 3.785340 4.037139 5.614856 4.952473 36 H 3.438142 2.906826 5.319871 4.209946 3.768998 37 H 4.598088 4.544246 4.317987 5.546940 5.496652 38 H 3.947761 2.868443 4.875640 4.997925 4.174481 39 H 3.340954 1.079704 6.507272 3.859327 2.144560 40 H 2.146754 3.858481 8.621463 1.078838 3.401736 41 H 3.827457 2.159691 8.830288 3.389942 1.079590 42 H 3.297342 4.702192 7.001023 3.970858 5.217803 43 H 7.531635 8.248039 2.208944 8.873254 9.504738 44 H 5.360644 4.693467 8.055583 5.831027 5.206524 45 H 9.206940 9.454244 2.733632 10.572415 10.796557 46 H 7.270726 6.494467 2.653514 8.520108 7.853939 47 H 11.191024 11.066376 4.642984 12.553648 12.444127 48 H 9.681728 8.691754 4.612876 10.902042 10.015096 21 22 23 24 25 21 C 0.000000 22 C 6.771161 0.000000 23 C 4.761370 8.789576 0.000000 24 C 7.809819 2.534006 9.721018 0.000000 25 C 2.083855 7.653940 5.210522 8.048222 0.000000 26 C 8.865927 3.026957 11.023856 1.398233 9.180026 27 C 7.981757 3.761451 9.656985 1.398278 7.870759 28 C 9.921399 4.405576 12.113618 2.416691 10.028125 29 C 9.137271 4.941867 10.879204 2.416758 8.840619 30 C 10.048824 5.206323 12.053186 2.792504 9.877804 31 C 11.289548 6.610483 13.314862 4.219953 10.971687 32 H 4.755549 4.224304 4.807553 5.678730 5.902783 33 H 3.246421 3.779918 6.094466 4.566434 3.875477 34 H 2.646454 4.358830 5.209081 5.840360 4.125497 35 H 6.306857 4.830778 5.732883 4.820871 6.494799 36 H 5.974574 5.785635 4.318943 6.346281 6.425319 37 H 6.857638 4.689613 5.917121 5.359284 7.510901 38 H 3.749289 5.598639 5.055188 5.551344 3.234965 39 H 4.705430 7.179819 3.365197 7.301032 4.279394 40 H 4.538980 8.485859 2.155633 9.935415 5.771796 41 H 5.673384 9.347370 2.135761 9.730068 5.336921 42 H 1.077165 6.786079 4.882298 8.146598 3.140654 43 H 7.491079 1.076228 9.756087 2.939737 8.441839 44 H 3.124214 8.508560 5.736891 8.665106 1.076880 45 H 9.008266 2.732674 11.277421 2.155262 9.544574 46 H 7.362789 4.016397 8.744969 2.137765 7.142400 47 H 10.779552 5.067690 13.105839 3.397016 10.945992 48 H 9.469849 5.879031 11.021014 3.397172 8.947964 26 27 28 29 30 26 C 0.000000 27 C 2.408692 0.000000 28 C 1.381322 2.781967 0.000000 29 C 2.781261 1.382087 2.419683 0.000000 30 C 2.405216 2.405449 1.398497 1.397427 0.000000 31 C 3.709650 3.711249 2.447185 2.448330 1.427449 32 H 6.801921 6.113320 8.061475 7.487394 8.366115 33 H 5.654894 4.841122 6.736571 6.067339 6.918553 34 H 6.859416 6.310841 8.078718 7.617193 8.417504 35 H 6.154007 4.594860 7.083203 5.773871 6.925015 36 H 7.642704 6.284163 8.685147 7.511914 8.632628 37 H 6.518401 5.528319 7.603162 6.769570 7.717331 38 H 6.873737 5.189606 7.717256 6.257544 7.453421 39 H 8.687145 6.883548 9.560408 7.949760 9.237211 40 H 11.106805 10.169470 12.329603 11.489219 12.509976 41 H 11.108709 9.361887 12.027783 10.428680 11.723041 42 H 9.135783 8.480332 10.273179 9.693285 10.531373 43 H 2.921365 4.303803 4.253246 5.303598 5.287358 44 H 9.800195 8.344284 10.545119 9.202285 10.274732 45 H 1.080985 3.393213 2.126928 3.862159 3.379918 46 H 3.381797 1.079910 3.861751 2.143796 3.389663 47 H 2.141572 3.862273 1.080331 3.397234 2.150069 48 H 3.861670 2.142149 3.397352 1.080428 2.148952 31 32 33 34 35 31 C 0.000000 32 H 9.763053 0.000000 33 H 8.228348 3.336171 0.000000 34 H 9.780929 2.569019 1.773488 0.000000 35 H 8.162625 3.052039 4.208192 4.667882 0.000000 36 H 9.902995 2.509427 4.707858 4.525930 1.771511 37 H 9.019664 2.482932 4.884637 4.818028 1.768956 38 H 8.616202 4.020465 2.521245 3.476464 3.440466 39 H 10.379914 4.237854 4.491086 4.665887 3.424190 40 H 13.859276 4.520294 6.117793 4.713116 6.506087 41 H 12.858467 5.726097 6.561384 6.228671 5.490267 42 H 11.819959 4.662899 3.642790 2.543971 6.689732 43 H 6.621467 5.159039 4.603938 5.123269 5.887533 44 H 11.278258 6.838675 4.760493 5.173250 7.108863 45 H 4.572040 6.838767 5.868559 6.866848 6.624987 46 H 4.589100 5.534708 4.353796 5.824603 3.731592 47 H 2.664905 8.941729 7.625379 8.911255 8.102332 48 H 2.666861 8.008815 6.552900 8.158042 5.986046 36 37 38 39 40 36 H 0.000000 37 H 1.768460 0.000000 38 H 3.917511 4.784655 0.000000 39 H 2.991624 4.557628 2.417083 0.000000 40 H 5.047420 6.230887 5.965298 4.938077 0.000000 41 H 4.399238 6.166044 4.736023 2.497693 4.284031 42 H 6.203031 6.972752 4.555867 5.356684 4.168840 43 H 6.827378 5.660770 6.577237 8.234267 9.320844 44 H 7.102784 8.268628 3.754572 4.644065 6.538127 45 H 7.966777 6.740530 7.398670 9.197350 11.155208 46 H 5.439033 4.901390 4.285805 5.864005 9.404976 47 H 9.674589 8.520162 8.743027 10.616238 13.235500 48 H 7.742172 7.168455 6.346372 7.919914 11.819424 41 42 43 44 45 41 H 0.000000 42 H 6.148388 0.000000 43 H 10.387536 7.436681 0.000000 44 H 5.541030 4.152920 9.300178 0.000000 45 H 11.554301 9.155911 2.267881 10.243166 0.000000 46 H 8.340685 7.925011 4.764795 7.587714 4.279533 47 H 13.077958 11.085534 4.707169 11.471378 2.452234 48 H 10.363261 10.116010 6.319947 9.195377 4.942543 46 47 48 46 H 0.000000 47 H 4.942074 0.000000 48 H 2.478546 4.287498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2886571 0.0628144 0.0606479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2089165823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3119.1690593981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000457 -0.000791 -0.001627 Rot= 1.000000 0.000058 0.000025 -0.000022 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1742. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54900820 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000070323 0.000029354 -0.000016632 2 9 0.000026974 -0.000009817 0.000035005 3 9 0.000079315 0.000012916 0.000025407 4 8 -0.000077147 -0.000010879 0.000009932 5 7 0.000062107 -0.000015128 0.000042759 6 7 0.000017516 -0.000073545 0.000115082 7 7 -0.000054591 0.000039746 0.000069676 8 7 0.000148378 -0.000123361 -0.000067437 9 7 -0.000093941 -0.000026192 0.000018087 10 6 0.000081676 -0.000104240 -0.000014045 11 6 0.000012552 0.000046900 -0.000039968 12 6 -0.000083147 0.000025643 0.000000098 13 6 -0.000020799 0.000009962 -0.000135482 14 6 0.000004566 0.000013169 -0.000055737 15 6 0.000045713 0.000025936 -0.000032491 16 6 -0.000019079 -0.000007487 0.000010486 17 6 0.000065755 0.000023733 0.000115191 18 6 -0.000051415 0.000069056 -0.000049968 19 6 0.000022282 -0.000000142 -0.000003817 20 6 -0.000035628 -0.000024835 0.000050268 21 6 0.000002496 0.000044400 0.000009686 22 6 0.000047976 -0.000045672 0.000015082 23 6 -0.000087600 0.000000333 -0.000082523 24 6 0.000031120 -0.000013430 -0.000031566 25 6 -0.000103903 0.000100870 -0.000039911 26 6 -0.000011365 0.000047455 -0.000098866 27 6 -0.000021042 -0.000029784 0.000042989 28 6 -0.000108025 -0.000010498 -0.000049036 29 6 0.000035874 -0.000037527 0.000147391 30 6 0.000005145 0.000009504 -0.000041662 31 6 0.000172465 0.000051647 -0.000016982 32 1 0.000005417 -0.000062210 0.000019459 33 1 0.000020370 -0.000022704 -0.000000896 34 1 -0.000047397 -0.000011612 0.000038441 35 1 -0.000006439 0.000017392 0.000040281 36 1 -0.000019963 -0.000003382 -0.000006366 37 1 0.000012748 -0.000008541 -0.000010535 38 1 0.000027088 0.000032848 -0.000050276 39 1 0.000038121 -0.000004019 0.000003764 40 1 0.000000074 -0.000001127 -0.000022840 41 1 -0.000013046 0.000006279 0.000017009 42 1 -0.000024545 0.000014615 0.000028164 43 1 -0.000004536 0.000002219 -0.000017037 44 1 -0.000004253 0.000019265 -0.000002105 45 1 -0.000010370 -0.000008400 0.000033163 46 1 -0.000048438 -0.000010017 0.000023658 47 1 0.000025432 0.000012251 -0.000024541 48 1 0.000025833 0.000009054 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172465 RMS 0.000049854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143702 RMS 0.000034763 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= -5.90D-06 DEPred=-5.72D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3267D-02 Trust test= 1.03D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00334 0.00346 0.00438 0.00739 Eigenvalues --- 0.01116 0.01177 0.01312 0.01466 0.01665 Eigenvalues --- 0.01720 0.01726 0.01757 0.01794 0.01843 Eigenvalues --- 0.02024 0.02110 0.02121 0.02180 0.02189 Eigenvalues --- 0.02199 0.02222 0.02225 0.02227 0.02232 Eigenvalues --- 0.02257 0.02261 0.02282 0.02286 0.02294 Eigenvalues --- 0.02314 0.02317 0.02330 0.02348 0.02427 Eigenvalues --- 0.02520 0.02577 0.02598 0.03982 0.04476 Eigenvalues --- 0.04798 0.05457 0.05596 0.05675 0.05776 Eigenvalues --- 0.05918 0.06416 0.07494 0.09166 0.12632 Eigenvalues --- 0.15298 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16021 0.16204 0.16671 Eigenvalues --- 0.16953 0.17277 0.18434 0.21990 0.22089 Eigenvalues --- 0.22415 0.22801 0.23275 0.23648 0.23824 Eigenvalues --- 0.24018 0.24264 0.24638 0.24884 0.24977 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25005 Eigenvalues --- 0.26787 0.27263 0.29033 0.29653 0.29944 Eigenvalues --- 0.30605 0.31748 0.32954 0.33711 0.34592 Eigenvalues --- 0.34944 0.34972 0.34976 0.35232 0.35479 Eigenvalues --- 0.35837 0.35930 0.35943 0.35983 0.36036 Eigenvalues --- 0.36045 0.36142 0.36217 0.36336 0.36457 Eigenvalues --- 0.36551 0.38900 0.41296 0.42135 0.42876 Eigenvalues --- 0.43457 0.43928 0.45301 0.46077 0.46444 Eigenvalues --- 0.47171 0.47352 0.47910 0.48005 0.48053 Eigenvalues --- 0.48415 0.48840 0.48885 0.49612 0.52602 Eigenvalues --- 0.53107 0.53777 0.55477 0.57051 0.60537 Eigenvalues --- 0.62241 0.66096 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.78507043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76965 -0.47803 -0.18291 -0.10871 Iteration 1 RMS(Cart)= 0.01062327 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00005711 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29780 -0.00002 -0.00058 0.00006 -0.00052 3.29728 R2 3.23515 0.00007 -0.00036 0.00036 -0.00001 3.23514 R3 2.55818 0.00004 -0.00034 0.00019 -0.00015 2.55803 R4 2.52903 -0.00008 0.00065 -0.00035 0.00030 2.52933 R5 2.65420 0.00001 0.00012 -0.00006 0.00006 2.65426 R6 1.83575 0.00003 -0.00002 0.00007 0.00005 1.83581 R7 2.55069 0.00006 -0.00020 0.00014 -0.00006 2.55063 R8 2.72804 0.00005 0.00045 0.00005 0.00051 2.72854 R9 2.53266 -0.00000 -0.00034 0.00012 -0.00022 2.53244 R10 2.44470 -0.00009 0.00041 -0.00029 0.00012 2.44482 R11 2.59847 -0.00009 -0.00002 -0.00026 -0.00028 2.59819 R12 2.49564 0.00002 0.00004 0.00005 0.00009 2.49573 R13 2.49276 -0.00003 0.00034 -0.00022 0.00012 2.49288 R14 2.55422 -0.00009 0.00009 -0.00027 -0.00019 2.55404 R15 2.19041 -0.00010 0.00007 -0.00011 -0.00005 2.19036 R16 2.93643 -0.00001 -0.00074 0.00008 -0.00066 2.93576 R17 2.91611 0.00009 0.00003 0.00034 0.00037 2.91648 R18 2.88448 -0.00006 -0.00015 -0.00021 -0.00036 2.88412 R19 2.88372 0.00001 -0.00022 0.00005 -0.00018 2.88355 R20 2.83400 -0.00001 -0.00009 -0.00003 -0.00012 2.83388 R21 2.06208 0.00004 -0.00022 0.00019 -0.00003 2.06204 R22 2.05730 0.00001 -0.00008 0.00007 -0.00001 2.05729 R23 2.05146 0.00005 0.00012 0.00016 0.00027 2.05174 R24 2.62546 0.00001 0.00020 -0.00001 0.00019 2.62565 R25 2.63108 -0.00014 -0.00019 -0.00036 -0.00055 2.63053 R26 2.05409 -0.00003 0.00005 -0.00010 -0.00005 2.05404 R27 2.05751 0.00002 0.00002 0.00007 0.00010 2.05760 R28 2.05705 0.00001 0.00001 0.00004 0.00005 2.05710 R29 2.60801 -0.00000 0.00008 -0.00002 0.00006 2.60807 R30 2.62243 0.00004 0.00019 0.00005 0.00024 2.62267 R31 2.04035 0.00002 -0.00002 0.00008 0.00006 2.04041 R32 2.58580 0.00001 0.00011 0.00002 0.00013 2.58594 R33 2.77125 -0.00000 -0.00007 0.00000 -0.00007 2.77117 R34 2.61435 0.00000 -0.00015 0.00003 -0.00012 2.61423 R35 2.03871 -0.00002 -0.00002 -0.00005 -0.00007 2.03864 R36 2.61232 -0.00005 -0.00013 -0.00010 -0.00023 2.61208 R37 2.04013 -0.00001 -0.00006 -0.00003 -0.00009 2.04004 R38 2.03555 0.00002 -0.00004 0.00008 0.00004 2.03559 R39 2.03378 -0.00002 -0.00003 -0.00005 -0.00008 2.03369 R40 2.64228 -0.00006 0.00016 -0.00021 -0.00005 2.64223 R41 2.64236 -0.00010 -0.00020 -0.00027 -0.00047 2.64189 R42 2.03501 0.00002 -0.00004 0.00006 0.00001 2.03502 R43 2.61032 -0.00000 0.00010 -0.00001 0.00009 2.61041 R44 2.04277 0.00003 -0.00011 0.00015 0.00004 2.04281 R45 2.61177 0.00004 0.00015 0.00009 0.00025 2.61201 R46 2.04073 0.00003 0.00001 0.00011 0.00012 2.04085 R47 2.64278 -0.00007 -0.00006 -0.00019 -0.00025 2.64252 R48 2.04153 0.00001 -0.00007 0.00004 -0.00003 2.04150 R49 2.64076 -0.00006 0.00003 -0.00018 -0.00015 2.64060 R50 2.04171 0.00000 -0.00009 0.00003 -0.00006 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Maximum Force 0.000144 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.054518 0.000006 NO RMS Displacement 0.010621 0.000004 NO Predicted change in Energy=-2.374475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732107 -1.633219 2.601381 2 9 0 -3.553022 -0.873009 1.756459 3 9 0 -6.936601 -0.936969 -1.467126 4 8 0 -0.781988 0.269949 -1.240366 5 7 0 -2.130720 1.986187 0.779442 6 7 0 1.548659 -1.060129 0.245947 7 7 0 -1.915003 2.716889 -0.334704 8 7 0 -3.729229 3.475019 0.765900 9 7 0 8.608863 0.883878 -1.726011 10 6 0 -1.496823 -0.205836 -0.128849 11 6 0 -0.874610 -1.572228 0.270283 12 6 0 -1.340250 0.803729 1.027933 13 6 0 -2.968265 -0.402350 -0.483191 14 6 0 -0.784481 -2.505027 -0.933940 15 6 0 0.479574 -1.399133 0.890852 16 6 0 -3.930045 -0.731088 0.464140 17 6 0 -3.411101 -0.262871 -1.795502 18 6 0 2.640880 -0.959968 1.075028 19 6 0 -5.265714 -0.915556 0.169659 20 6 0 -4.742531 -0.440224 -2.144770 21 6 0 -3.222027 2.441529 1.410003 22 6 0 2.383389 -1.233516 2.390869 23 6 0 -5.647558 -0.763507 -1.151269 24 6 0 3.931703 -0.573496 0.496350 25 6 0 -2.898526 3.597324 -0.293170 26 6 0 5.111858 -0.593275 1.245900 27 6 0 3.987432 -0.172775 -0.841859 28 6 0 6.315160 -0.218308 0.680533 29 6 0 5.186551 0.203206 -1.417424 30 6 0 6.359422 0.183571 -0.658106 31 6 0 7.601347 0.570059 -1.246513 32 1 0 -1.538929 -2.000670 1.022484 33 1 0 -0.290460 1.085243 1.090361 34 1 0 -1.656947 0.385176 1.978371 35 1 0 -0.097716 -2.088543 -1.666304 36 1 0 -1.762519 -2.630320 -1.395794 37 1 0 -0.417824 -3.482415 -0.625304 38 1 0 -0.998865 1.212325 -1.333325 39 1 0 -2.680066 -0.014986 -2.550468 40 1 0 -5.977941 -1.164391 0.940778 41 1 0 -5.080208 -0.331431 -3.164353 42 1 0 -3.597519 1.994454 2.315243 43 1 0 3.058430 -1.218080 3.228874 44 1 0 -3.011896 4.353116 -1.051861 45 1 0 5.095275 -0.912878 2.278447 46 1 0 3.073626 -0.160537 -1.417313 47 1 0 7.223714 -0.237735 1.264690 48 1 0 5.222992 0.513631 -2.451621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433299 0.000000 3 F 8.708995 4.673778 0.000000 4 O 4.546818 4.238625 6.275932 0.000000 5 N 4.961385 3.339537 6.057095 2.973916 0.000000 6 N 2.557979 5.323890 8.657334 3.067597 4.806504 7 N 5.878029 4.465808 6.312646 2.844550 1.349733 8 N 7.026137 4.462915 5.894003 4.794143 2.184499 9 N 9.333027 12.772067 15.653880 9.423420 11.082916 10 C 3.802592 2.868355 5.649489 1.404575 2.455968 11 C 2.831832 3.141897 6.337971 2.384167 3.807804 12 C 3.564985 2.870289 6.369811 2.396197 1.443882 13 C 4.972160 2.362096 4.123304 2.409378 2.828574 14 C 3.944437 4.191247 6.371160 2.791845 4.991898 15 C 1.744843 4.157873 7.795723 2.986547 4.276264 16 C 5.207427 1.353653 3.579323 3.717213 3.274227 17 C 6.194885 3.606777 3.604357 2.739399 3.650749 18 C 2.535042 6.231880 9.909148 4.311586 5.615636 19 C 6.511694 2.335179 2.339100 4.847410 4.315105 20 C 7.343081 4.101442 2.349446 4.124099 4.610861 21 C 5.801562 3.348993 5.787070 4.206424 1.340110 22 C 1.711961 5.981088 10.091298 5.046374 5.774112 23 C 7.452443 3.585242 1.338464 4.974911 4.863807 24 C 3.973863 7.595965 11.050221 5.093768 6.586736 25 C 6.994177 4.961172 6.184176 4.055656 2.082255 26 C 4.701174 8.684415 12.354918 6.454773 7.702346 27 C 4.958421 8.006249 10.968566 4.806473 6.687414 28 C 6.071418 9.948229 13.443886 7.368701 8.729403 29 C 6.274179 9.360123 12.176751 5.971538 7.845234 30 C 6.752160 10.256853 13.367661 7.165629 8.797641 31 C 8.176013 11.641316 14.617515 8.388708 10.041068 32 H 2.790257 2.422170 6.038583 3.293807 4.037860 33 H 3.273967 3.862997 7.402788 2.517657 2.072420 34 H 3.188987 2.286345 6.441604 3.337529 2.055512 35 H 4.371391 5.013179 6.938021 2.492416 5.168965 36 H 4.816095 4.028740 5.444598 3.065478 5.116577 37 H 3.892732 4.723480 7.048576 3.819837 5.900248 38 H 5.155123 4.518750 6.316176 0.971468 2.518679 39 H 6.387734 4.477485 4.487958 2.323845 3.923617 40 H 6.928358 2.574971 2.601682 5.814864 4.975267 41 H 8.289834 5.180734 2.587170 4.747429 5.442826 42 H 5.655753 2.921740 5.835154 4.852163 2.123736 43 H 2.444968 6.782210 11.046813 6.077594 6.572239 44 H 7.949839 5.957505 6.600056 4.656208 3.119695 45 H 4.434007 8.664127 12.601426 6.951500 7.928846 46 H 4.878668 7.381931 10.040417 3.883605 6.043126 47 H 6.773114 10.806638 14.438360 8.403827 9.627394 48 H 7.092943 9.831029 12.285324 6.130768 8.166105 6 7 8 9 10 6 N 0.000000 7 N 5.157516 0.000000 8 N 6.978110 2.253332 0.000000 9 N 7.583816 10.772531 12.851153 0.000000 10 C 3.185161 2.959657 4.396920 10.288989 0.000000 11 C 2.476908 4.454767 5.819724 9.997695 1.553539 12 C 3.525800 2.418119 3.593281 10.323540 1.543334 13 C 4.622437 3.295612 4.144066 11.714473 1.526210 14 C 2.987208 5.376391 6.879096 10.017333 2.538087 15 C 1.293743 4.917074 6.441039 8.839992 2.523865 16 C 5.492911 4.072724 4.221696 12.830786 2.558924 17 C 5.422394 3.640221 4.542445 12.074742 2.538788 18 C 1.374901 6.021851 7.768073 6.845612 4.374771 19 C 6.816333 4.967525 4.689717 14.118619 3.846732 20 C 6.758616 4.608537 4.982761 13.423425 3.827989 21 C 6.031258 2.197302 1.319176 12.338185 3.514673 22 C 2.308144 6.442874 7.885108 7.758130 4.739320 23 C 7.336603 5.168356 5.031961 14.362791 4.311026 24 C 2.445079 6.760271 8.669084 5.379466 5.476764 25 C 6.462196 1.320685 1.351538 11.909485 4.056575 26 C 3.730180 7.926681 9.744036 4.821128 6.761265 27 C 2.813953 6.591365 8.685513 4.822434 5.530509 28 C 4.859738 8.796685 10.702229 3.502476 7.853810 29 C 4.194886 7.610713 9.744886 3.502965 6.818741 30 C 5.050499 8.659585 10.707115 2.586665 7.883676 31 C 6.443600 9.798020 11.868890 1.159090 9.199342 32 H 3.319763 4.923287 5.903086 10.901951 2.132785 33 H 2.949240 2.707807 4.200171 9.336512 2.146781 34 H 3.919962 3.294510 3.913000 10.925109 2.194381 35 H 2.724866 5.307341 7.075078 9.200183 2.804614 36 H 4.015559 5.453605 6.768754 10.955555 2.748430 37 H 3.239384 6.384150 7.829862 10.087475 3.485209 38 H 3.761386 2.024911 4.120852 9.621357 1.926111 39 H 5.176329 3.599732 4.927390 11.354630 2.701986 40 H 7.559324 5.761827 5.158626 14.969370 4.705672 41 H 7.490196 5.226633 5.635699 13.817977 4.697948 42 H 6.332109 3.221024 2.147065 12.905846 3.902279 43 H 3.346970 7.274483 8.611837 7.731522 5.748850 44 H 7.196262 2.096361 2.142400 12.146281 4.891977 45 H 4.090382 8.315514 9.970622 5.622217 7.053421 46 H 2.429243 5.859867 8.016391 5.641360 4.748810 47 H 5.824123 9.736735 11.575849 3.481515 8.831236 48 H 4.822273 7.764449 9.963158 3.482486 7.146245 11 12 13 14 15 11 C 0.000000 12 C 2.536932 0.000000 13 C 2.513907 2.527559 0.000000 14 C 1.525907 3.886605 3.064856 0.000000 15 C 1.499627 2.860621 3.843067 2.480061 0.000000 16 C 3.175024 3.062770 1.389433 3.872475 4.480302 17 C 3.523588 3.660306 1.392019 3.559310 4.862606 18 C 3.658025 4.354566 5.848204 4.261016 2.213150 19 C 4.441074 4.370565 2.442922 4.881168 5.810533 20 C 4.698375 4.815493 2.431110 4.625547 6.115954 21 C 4.787439 2.523776 3.425817 5.992004 5.359295 22 C 3.902073 4.457966 6.131172 4.765134 2.429402 23 C 5.045382 5.075239 2.784848 5.170072 6.489686 24 C 4.914185 5.474744 6.971252 5.293291 3.571345 25 C 5.580142 3.460883 4.004793 6.489875 6.146385 26 C 6.143938 6.605212 8.265264 6.570640 4.715244 27 C 5.180229 5.730085 6.968720 5.312159 4.100159 28 C 7.327632 7.731142 9.357890 7.631547 5.957571 29 C 6.537445 6.995679 8.230462 6.574306 5.481903 30 C 7.501731 7.906471 9.347708 7.638063 6.283060 31 C 8.873100 9.229294 10.641661 8.937336 7.691924 32 H 1.091187 2.811433 2.620055 2.156656 2.110338 33 H 2.841815 1.088672 3.443783 4.151132 2.608617 34 H 2.713124 1.085733 2.898110 4.194762 2.988507 35 H 2.149538 4.143434 3.533137 1.086951 2.710645 36 H 2.164198 4.224388 2.692679 1.088837 3.430970 37 H 2.158598 4.685627 4.001469 1.088568 2.728391 38 H 3.215701 2.420544 2.684853 3.744887 3.735299 39 H 3.693415 3.907730 2.122909 3.522317 4.872563 40 H 5.163321 5.038777 3.415633 5.681893 6.461973 41 H 5.569862 5.731591 3.413790 5.305897 6.963897 42 H 4.931259 2.858366 3.737896 6.222195 5.492541 43 H 4.934317 5.317917 7.125019 5.809752 3.485631 44 H 6.436284 4.440506 4.789545 7.211755 7.003775 45 H 6.333008 6.776910 8.538616 6.886647 4.844230 46 H 4.519891 5.137250 6.118456 4.540404 3.686578 47 H 8.267561 8.630306 10.342080 8.608471 6.853614 48 H 6.995736 7.434218 8.474104 6.892415 6.109895 16 17 18 19 20 16 C 0.000000 17 C 2.365272 0.000000 18 C 6.603228 6.734416 0.000000 19 C 1.380131 2.779828 7.958385 0.000000 20 C 2.747935 1.387858 8.071678 2.419967 0.000000 21 C 3.385475 4.198189 6.786462 4.121302 4.822120 22 C 6.619983 7.214151 1.368418 7.971427 8.484108 23 C 2.358061 2.380633 8.584475 1.383393 1.382255 24 C 7.863393 7.698432 1.466442 9.209572 9.068386 25 C 4.513613 4.173828 7.302459 5.117019 4.809425 26 C 9.076681 9.055392 2.503876 10.438207 10.422526 27 C 8.043866 7.460284 2.471301 9.337858 8.830706 28 C 10.260311 10.036577 3.769087 11.613087 11.415083 29 C 9.355506 8.618572 3.747763 10.631100 9.976458 30 C 10.390821 9.846629 4.258990 11.706283 11.218408 31 C 11.729975 11.057539 5.686543 13.029730 12.417684 32 H 2.764240 3.803423 4.307740 3.974130 4.767553 33 H 4.115554 4.459150 3.574336 5.440960 5.710872 34 H 2.950578 4.211786 4.593120 4.241054 5.215592 35 H 4.590013 3.785273 4.035900 5.608463 4.951787 36 H 3.429957 2.912457 5.318360 4.202789 3.773322 37 H 4.592645 4.549125 4.313877 5.542813 5.501528 38 H 3.949626 2.865082 4.875117 4.999284 4.171858 39 H 3.341124 1.079737 6.507663 3.859493 2.144570 40 H 2.146815 3.858579 8.622290 1.078801 3.401655 41 H 3.827344 2.159716 8.830777 3.389875 1.079543 42 H 3.311455 4.693452 7.013156 3.981779 5.208687 43 H 7.531248 8.246915 2.209078 8.873651 9.504531 44 H 5.384271 4.692515 8.044028 5.859241 5.212068 45 H 9.207668 9.453994 2.733952 10.573414 10.796791 46 H 7.274393 6.496552 2.652946 8.522507 7.854918 47 H 11.193328 11.066376 4.643270 12.555649 12.444132 48 H 9.686541 8.693734 4.612597 10.905349 10.015771 21 22 23 24 25 21 C 0.000000 22 C 6.774123 0.000000 23 C 4.766086 8.789981 0.000000 24 C 7.816712 2.534187 9.721780 0.000000 25 C 2.083582 7.644588 5.225932 8.041836 0.000000 26 C 8.870772 3.027442 11.024538 1.398206 9.170393 27 C 7.992606 3.761470 9.658040 1.398029 7.869633 28 C 9.927980 4.406214 12.114428 2.416805 10.019938 29 C 9.149241 4.942164 10.880409 2.416700 8.840388 30 C 10.058808 5.207036 12.054367 2.792801 9.874032 31 C 11.300659 6.611393 13.316192 4.220376 10.969072 32 H 4.766143 4.224403 4.810053 5.678156 5.909060 33 H 3.245884 3.770602 6.094365 4.575033 3.876431 34 H 2.645960 4.372029 5.199913 5.860755 4.125447 35 H 6.304485 4.831936 5.729025 4.817536 6.485301 36 H 5.977149 5.786055 4.317211 6.343098 6.425718 37 H 6.862881 4.690591 5.917704 5.351476 7.509122 38 H 3.738882 5.593872 5.054444 5.554041 3.221624 39 H 4.691856 7.179151 3.365122 7.301406 4.265197 40 H 4.562663 8.486424 2.155579 9.937189 5.803392 41 H 5.662763 9.347703 2.135669 9.730051 5.332781 42 H 1.077187 6.796821 4.881160 8.160387 3.140319 43 H 7.493007 1.076183 9.756358 2.940201 8.430791 44 H 3.123955 8.495408 5.756425 8.653441 1.076887 45 H 9.010202 2.733088 11.278020 2.155215 9.531841 46 H 7.375616 4.016213 8.746051 2.137508 7.145056 47 H 10.784853 5.068392 13.106599 3.397118 10.935920 48 H 9.484053 5.879250 11.022290 3.397029 8.951377 26 27 28 29 30 26 C 0.000000 27 C 2.408296 0.000000 28 C 1.381367 2.781738 0.000000 29 C 2.780873 1.382217 2.419267 0.000000 30 C 2.405232 2.405637 1.398363 1.397347 0.000000 31 C 3.709854 3.711594 2.447305 2.448476 1.427576 32 H 6.801738 6.112089 8.061046 7.486140 8.365360 33 H 5.659210 4.859675 6.745474 6.088072 6.934774 34 H 6.878270 6.334352 8.099572 7.641858 8.441198 35 H 6.152757 4.586754 7.080282 5.765200 6.919075 36 H 7.641018 6.277603 8.682040 7.504592 8.627172 37 H 6.513518 5.514244 7.595569 6.754278 7.705297 38 H 6.874120 5.198384 7.719928 6.267756 7.460472 39 H 8.686824 6.884749 9.560063 7.950790 9.237576 40 H 11.108687 10.172008 12.332199 11.492490 12.513352 41 H 11.108425 9.361691 12.027068 10.428036 11.722272 42 H 9.148392 8.496802 10.287361 9.710883 10.548022 43 H 2.922180 4.304251 4.254395 5.304436 5.288647 44 H 9.784777 8.337768 10.530578 9.196191 10.264588 45 H 1.081007 3.392842 2.126941 3.861792 3.379883 46 H 3.381472 1.079972 3.861585 2.144006 3.389877 47 H 2.141657 3.862031 1.080318 3.396792 2.149800 48 H 3.861249 2.142218 3.396903 1.080395 2.148746 31 32 33 34 35 31 C 0.000000 32 H 9.762256 0.000000 33 H 8.246637 3.329586 0.000000 34 H 9.805614 2.572918 1.773681 0.000000 35 H 8.155977 3.051950 4.208239 4.672702 0.000000 36 H 9.896802 2.508889 4.706733 4.526516 1.771515 37 H 9.006417 2.483476 4.880905 4.824190 1.768907 38 H 8.624598 4.020553 2.528288 3.476288 3.437830 39 H 10.380272 4.243952 4.491810 4.660180 3.427816 40 H 13.863247 4.517839 6.118061 4.706246 6.498306 41 H 12.857397 5.732070 6.561345 6.219313 5.491523 42 H 11.837635 4.676540 3.641928 2.543438 6.691203 43 H 6.623038 5.159100 4.592777 5.135072 5.889120 44 H 11.268999 6.844205 4.761756 5.173272 7.096827 45 H 4.572181 6.839108 5.866019 6.882404 6.626493 46 H 4.589467 5.533025 4.376925 5.848657 3.719760 47 H 2.664822 8.941505 7.631741 8.931041 8.100589 48 H 2.666841 8.007165 6.578034 8.183819 5.974778 36 37 38 39 40 36 H 0.000000 37 H 1.768595 0.000000 38 H 3.918289 4.783251 0.000000 39 H 3.002522 4.565859 2.411258 0.000000 40 H 5.037688 6.224207 5.967539 4.938209 0.000000 41 H 4.406785 6.173597 4.732147 2.497534 4.283905 42 H 6.207057 6.982361 4.547173 5.343661 4.187346 43 H 6.828142 5.662706 6.571314 8.232774 9.321710 44 H 7.102648 8.264787 3.741134 4.629929 6.573501 45 H 7.967371 6.740071 7.395940 9.196769 11.156556 46 H 5.430339 4.883889 4.298486 5.866021 9.407400 47 H 9.672384 8.514289 8.744321 10.615550 13.238100 48 H 7.732824 7.150009 6.360052 7.921335 11.823072 41 42 43 44 45 41 H 0.000000 42 H 6.134663 0.000000 43 H 10.387345 7.446928 0.000000 44 H 5.539451 4.152546 9.285030 0.000000 45 H 11.554334 9.166166 2.268303 10.224865 0.000000 46 H 8.340646 7.942300 4.765048 7.585525 4.279221 47 H 13.077144 11.098892 4.708363 11.454695 2.452299 48 H 10.362339 10.134951 6.320773 9.193169 4.942143 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.478724 4.287003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883049 0.0627882 0.0606388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.7645932388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.7247502136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000419 -0.001608 -0.000645 Rot= 1.000000 0.000302 -0.000061 -0.000006 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2234 2066. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2605 2154. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54900941 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029740 -0.000017741 0.000073823 2 9 -0.000003679 -0.000090127 0.000028669 3 9 0.000180155 0.000029551 0.000045953 4 8 -0.000066642 -0.000198182 0.000076262 5 7 0.000081410 -0.000283169 0.000079616 6 7 -0.000134643 -0.000115943 0.000128216 7 7 -0.000242670 0.000179414 0.000016277 8 7 0.000291339 -0.000177382 -0.000037830 9 7 0.000003373 -0.000008820 0.000109548 10 6 0.000110803 0.000166368 -0.000230186 11 6 0.000023977 -0.000055394 0.000114298 12 6 0.000053576 0.000040466 -0.000000353 13 6 -0.000050734 0.000033310 0.000149355 14 6 -0.000029940 -0.000041003 -0.000114587 15 6 0.000035799 0.000055844 -0.000145853 16 6 -0.000038099 0.000039945 -0.000016510 17 6 -0.000088676 0.000021276 -0.000109999 18 6 0.000025299 0.000012553 0.000067417 19 6 0.000124284 0.000016482 0.000063787 20 6 0.000085715 -0.000003025 0.000040858 21 6 -0.000225368 -0.000067157 0.000018201 22 6 0.000047189 0.000027172 -0.000036214 23 6 -0.000290083 -0.000035628 -0.000139527 24 6 0.000077250 -0.000044881 0.000087265 25 6 -0.000084081 0.000218349 -0.000101357 26 6 0.000043064 0.000028083 -0.000019930 27 6 0.000045662 0.000056840 -0.000201200 28 6 -0.000122656 -0.000045232 0.000072852 29 6 -0.000062238 -0.000030726 0.000080327 30 6 0.000091002 0.000032351 0.000009992 31 6 -0.000071977 0.000013384 -0.000192292 32 1 0.000038668 -0.000057988 -0.000001525 33 1 0.000008679 0.000030313 -0.000004040 34 1 -0.000026111 -0.000015956 -0.000031603 35 1 -0.000003450 0.000001529 0.000039348 36 1 0.000014388 -0.000007717 0.000004365 37 1 -0.000008506 0.000011004 -0.000002567 38 1 0.000143566 0.000153205 -0.000023598 39 1 0.000022161 0.000003304 0.000035942 40 1 -0.000016285 -0.000006344 -0.000004085 41 1 -0.000029871 0.000004523 -0.000010916 42 1 0.000001852 0.000103023 0.000066381 43 1 0.000029797 -0.000004671 -0.000002866 44 1 0.000007728 0.000006722 -0.000014792 45 1 -0.000003882 -0.000000754 0.000025192 46 1 0.000014707 0.000004737 0.000025504 47 1 0.000018722 0.000002492 0.000009945 48 1 0.000009165 0.000015599 -0.000027564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291339 RMS 0.000089716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242699 RMS 0.000057847 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-06 DEPred=-2.37D-06 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 5.0454D-01 1.2262D-01 Trust test= 5.07D-01 RLast= 4.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00069 0.00337 0.00428 0.00526 0.00697 Eigenvalues --- 0.01103 0.01177 0.01313 0.01468 0.01683 Eigenvalues --- 0.01719 0.01734 0.01789 0.01839 0.02012 Eigenvalues --- 0.02103 0.02121 0.02157 0.02177 0.02188 Eigenvalues --- 0.02194 0.02225 0.02225 0.02227 0.02240 Eigenvalues --- 0.02257 0.02261 0.02284 0.02288 0.02312 Eigenvalues --- 0.02315 0.02329 0.02347 0.02430 0.02468 Eigenvalues --- 0.02535 0.02593 0.03057 0.03994 0.04758 Eigenvalues --- 0.04818 0.05454 0.05676 0.05729 0.05816 Eigenvalues --- 0.05935 0.06460 0.07629 0.09181 0.12668 Eigenvalues --- 0.15030 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16025 0.16030 0.16455 0.16715 Eigenvalues --- 0.16846 0.17279 0.18452 0.21998 0.22165 Eigenvalues --- 0.22417 0.22962 0.23310 0.23633 0.23828 Eigenvalues --- 0.24020 0.24272 0.24721 0.24889 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25058 0.25090 Eigenvalues --- 0.26814 0.27850 0.28969 0.29863 0.30058 Eigenvalues --- 0.30624 0.32262 0.33308 0.34564 0.34874 Eigenvalues --- 0.34958 0.34972 0.35077 0.35362 0.35632 Eigenvalues --- 0.35857 0.35935 0.35963 0.36021 0.36041 Eigenvalues --- 0.36072 0.36144 0.36313 0.36350 0.36461 Eigenvalues --- 0.37862 0.38805 0.41330 0.42154 0.42898 Eigenvalues --- 0.43474 0.43928 0.45604 0.46086 0.46446 Eigenvalues --- 0.47126 0.47329 0.47995 0.48056 0.48353 Eigenvalues --- 0.48610 0.48834 0.49428 0.50652 0.52866 Eigenvalues --- 0.53587 0.54395 0.56268 0.58592 0.61558 Eigenvalues --- 0.63087 0.68666 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.30317626D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83758 1.18975 -0.49461 -0.42361 -0.10911 Iteration 1 RMS(Cart)= 0.00722213 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29728 0.00009 -0.00075 0.00047 -0.00028 3.29700 R2 3.23514 0.00008 -0.00053 0.00045 -0.00008 3.23506 R3 2.55803 0.00004 -0.00047 0.00032 -0.00015 2.55789 R4 2.52933 -0.00019 0.00089 -0.00064 0.00025 2.52958 R5 2.65426 -0.00002 0.00012 -0.00003 0.00010 2.65436 R6 1.83581 0.00012 -0.00003 0.00008 0.00005 1.83586 R7 2.55063 0.00022 -0.00033 0.00036 0.00003 2.55066 R8 2.72854 0.00008 0.00056 -0.00024 0.00032 2.72886 R9 2.53244 0.00012 -0.00041 0.00027 -0.00015 2.53229 R10 2.44482 -0.00014 0.00056 -0.00042 0.00013 2.44495 R11 2.59819 0.00005 -0.00002 -0.00003 -0.00005 2.59814 R12 2.49573 -0.00004 0.00006 -0.00004 0.00001 2.49575 R13 2.49288 -0.00005 0.00042 -0.00025 0.00017 2.49305 R14 2.55404 -0.00011 0.00013 -0.00017 -0.00005 2.55399 R15 2.19036 -0.00004 0.00010 -0.00010 0.00001 2.19037 R16 2.93576 0.00021 -0.00111 0.00085 -0.00026 2.93550 R17 2.91648 -0.00001 -0.00015 0.00025 0.00010 2.91658 R18 2.88412 0.00008 -0.00018 0.00008 -0.00010 2.88402 R19 2.88355 0.00007 -0.00029 0.00024 -0.00005 2.88350 R20 2.83388 0.00004 -0.00016 0.00013 -0.00003 2.83386 R21 2.06204 -0.00000 -0.00031 0.00023 -0.00009 2.06196 R22 2.05729 0.00002 -0.00010 0.00009 -0.00002 2.05727 R23 2.05174 -0.00002 0.00018 -0.00007 0.00011 2.05185 R24 2.62565 0.00002 0.00020 -0.00010 0.00011 2.62575 R25 2.63053 0.00008 -0.00018 0.00002 -0.00016 2.63037 R26 2.05404 -0.00003 0.00011 -0.00012 -0.00001 2.05403 R27 2.05760 -0.00001 -0.00000 0.00002 0.00002 2.05762 R28 2.05710 -0.00001 0.00000 0.00000 0.00000 2.05710 R29 2.60807 -0.00003 0.00011 -0.00008 0.00003 2.60810 R30 2.62267 -0.00002 0.00024 -0.00012 0.00012 2.62279 R31 2.04041 -0.00001 -0.00005 0.00005 -0.00000 2.04041 R32 2.58594 -0.00005 0.00015 -0.00010 0.00005 2.58599 R33 2.77117 0.00005 -0.00011 0.00010 -0.00001 2.77117 R34 2.61423 0.00008 -0.00020 0.00016 -0.00004 2.61419 R35 2.03864 0.00001 -0.00002 0.00000 -0.00002 2.03862 R36 2.61208 0.00001 -0.00015 0.00006 -0.00010 2.61199 R37 2.04004 0.00002 -0.00007 0.00004 -0.00003 2.04001 R38 2.03559 0.00001 -0.00008 0.00008 0.00000 2.03559 R39 2.03369 0.00002 -0.00004 0.00002 -0.00002 2.03367 R40 2.64223 -0.00002 0.00023 -0.00019 0.00004 2.64227 R41 2.64189 0.00013 -0.00024 0.00013 -0.00011 2.64178 R42 2.03502 0.00002 -0.00008 0.00009 0.00001 2.03503 R43 2.61041 -0.00007 0.00014 -0.00012 0.00002 2.61043 R44 2.04281 0.00002 -0.00016 0.00015 -0.00002 2.04279 R45 2.61201 -0.00008 0.00019 -0.00012 0.00007 2.61208 R46 2.04085 -0.00003 0.00000 0.00001 0.00001 2.04086 R47 2.64252 0.00008 -0.00006 0.00002 -0.00004 2.64249 R48 2.04150 0.00002 -0.00009 0.00008 -0.00002 2.04149 R49 2.64060 -0.00001 0.00006 -0.00009 -0.00003 2.64057 R50 2.04165 0.00003 -0.00013 0.00010 -0.00003 2.04162 R51 2.69773 -0.00002 -0.00004 0.00007 0.00004 2.69776 A1 1.55853 0.00001 0.00010 -0.00002 0.00008 1.55860 A2 1.86576 0.00021 -0.00088 0.00111 0.00023 1.86599 A3 2.09199 0.00020 0.00031 0.00005 0.00035 2.09234 A4 1.91198 -0.00018 0.00030 -0.00037 -0.00008 1.91190 A5 2.26934 -0.00002 -0.00077 0.00047 -0.00031 2.26903 A6 1.95514 0.00010 -0.00065 0.00055 -0.00009 1.95505 A7 1.78843 0.00018 -0.00084 0.00090 0.00006 1.78849 A8 1.78972 0.00024 -0.00139 0.00129 -0.00010 1.78962 A9 1.87278 -0.00006 -0.00106 0.00068 -0.00039 1.87239 A10 1.89645 0.00004 -0.00060 0.00059 -0.00000 1.89645 A11 1.92896 0.00009 0.00075 -0.00045 0.00030 1.92926 A12 1.91999 0.00007 0.00103 -0.00054 0.00049 1.92048 A13 1.90979 0.00001 0.00079 -0.00055 0.00024 1.91004 A14 1.93484 -0.00014 -0.00091 0.00029 -0.00063 1.93421 A15 1.93753 -0.00002 -0.00018 0.00005 -0.00013 1.93740 A16 1.94600 0.00003 0.00021 -0.00009 0.00012 1.94612 A17 1.85314 0.00001 0.00002 0.00015 0.00017 1.85331 A18 1.92176 0.00001 -0.00015 0.00014 -0.00001 1.92174 A19 1.91767 -0.00001 -0.00015 0.00002 -0.00013 1.91754 A20 1.88580 -0.00002 0.00027 -0.00028 -0.00001 1.88579 A21 1.92962 0.00002 -0.00080 0.00073 -0.00006 1.92956 A22 1.90288 0.00006 -0.00005 0.00011 0.00006 1.90294 A23 1.88249 -0.00008 -0.00049 0.00007 -0.00043 1.88206 A24 1.88595 -0.00000 0.00093 -0.00062 0.00032 1.88626 A25 1.95451 -0.00001 0.00024 -0.00023 0.00001 1.95452 A26 1.90790 0.00002 0.00016 -0.00006 0.00011 1.90801 A27 2.14068 0.00003 -0.00120 0.00076 -0.00045 2.14024 A28 2.10911 -0.00002 0.00109 -0.00074 0.00035 2.10946 A29 2.03339 -0.00002 0.00012 -0.00002 0.00010 2.03348 A30 1.91221 -0.00003 0.00093 -0.00074 0.00019 1.91240 A31 1.93054 0.00002 -0.00029 0.00023 -0.00006 1.93049 A32 1.92305 -0.00001 -0.00012 0.00011 -0.00001 1.92304 A33 1.90268 0.00002 -0.00035 0.00029 -0.00006 1.90262 A34 1.89890 0.00001 -0.00016 0.00009 -0.00007 1.89884 A35 1.89599 -0.00001 -0.00002 0.00003 0.00001 1.89600 A36 1.98694 -0.00006 0.00037 -0.00033 0.00004 1.98697 A37 2.11869 0.00006 -0.00050 0.00041 -0.00009 2.11860 A38 2.17751 -0.00000 0.00014 -0.00009 0.00005 2.17756 A39 2.07479 0.00004 -0.00025 0.00019 -0.00007 2.07473 A40 2.04794 -0.00003 0.00019 -0.00008 0.00010 2.04804 A41 2.16043 -0.00001 0.00007 -0.00010 -0.00003 2.16039 A42 2.12897 0.00001 -0.00012 0.00006 -0.00006 2.12891 A43 2.05646 -0.00005 0.00106 -0.00075 0.00031 2.05676 A44 2.09774 0.00003 -0.00095 0.00070 -0.00025 2.09749 A45 1.99962 -0.00003 0.00024 -0.00019 0.00005 1.99967 A46 2.07203 0.00000 0.00022 -0.00021 0.00000 2.07203 A47 2.21151 0.00002 -0.00046 0.00041 -0.00005 2.21146 A48 2.04449 0.00004 -0.00041 0.00029 -0.00011 2.04438 A49 2.11443 -0.00001 0.00002 0.00001 0.00003 2.11446 A50 2.12426 -0.00004 0.00039 -0.00031 0.00008 2.12435 A51 2.06819 0.00001 -0.00021 0.00016 -0.00005 2.06813 A52 2.12337 0.00002 -0.00033 0.00025 -0.00008 2.12329 A53 2.09163 -0.00003 0.00053 -0.00040 0.00013 2.09176 A54 1.92789 -0.00006 0.00066 -0.00055 0.00011 1.92800 A55 2.13918 0.00010 0.00001 0.00022 0.00022 2.13940 A56 2.21612 -0.00004 -0.00066 0.00033 -0.00033 2.21578 A57 1.92454 -0.00002 -0.00006 -0.00001 -0.00007 1.92446 A58 2.10903 0.00004 -0.00037 0.00029 -0.00007 2.10896 A59 2.24961 -0.00001 0.00043 -0.00028 0.00015 2.24975 A60 2.06794 0.00002 -0.00028 0.00018 -0.00010 2.06783 A61 2.08434 0.00002 -0.00026 0.00020 -0.00006 2.08428 A62 2.13091 -0.00004 0.00054 -0.00038 0.00016 2.13107 A63 2.12668 -0.00001 -0.00019 0.00022 0.00003 2.12671 A64 2.08100 -0.00000 0.00032 -0.00027 0.00005 2.08105 A65 2.07550 0.00001 -0.00012 0.00005 -0.00008 2.07543 A66 2.00649 -0.00019 0.00127 -0.00126 0.00001 2.00650 A67 2.12248 0.00008 -0.00060 0.00060 -0.00000 2.12247 A68 2.15420 0.00011 -0.00067 0.00066 -0.00001 2.15419 A69 2.10831 -0.00002 0.00007 -0.00004 0.00003 2.10834 A70 2.09819 0.00001 0.00012 -0.00009 0.00003 2.09821 A71 2.07665 0.00001 -0.00019 0.00013 -0.00006 2.07659 A72 2.10731 -0.00002 0.00030 -0.00021 0.00008 2.10739 A73 2.07095 -0.00000 0.00043 -0.00036 0.00008 2.07103 A74 2.10493 0.00002 -0.00073 0.00057 -0.00016 2.10476 A75 2.09138 0.00002 -0.00022 0.00021 -0.00001 2.09137 A76 2.10181 -0.00001 -0.00022 0.00017 -0.00004 2.10176 A77 2.08999 -0.00001 0.00043 -0.00038 0.00005 2.09004 A78 2.09217 0.00001 -0.00038 0.00034 -0.00004 2.09213 A79 2.10136 0.00000 -0.00011 0.00007 -0.00003 2.10133 A80 2.08966 -0.00001 0.00049 -0.00041 0.00007 2.08973 A81 2.09170 -0.00001 0.00035 -0.00035 0.00001 2.09170 A82 2.09429 0.00004 -0.00002 0.00009 0.00007 2.09436 A83 2.09719 -0.00004 -0.00033 0.00026 -0.00007 2.09712 A84 3.14324 -0.00021 -0.00120 -0.00017 -0.00137 3.14187 A85 3.14195 -0.00003 -0.00030 0.00020 -0.00010 3.14186 D1 0.00483 0.00002 0.00011 -0.00002 0.00009 0.00492 D2 -3.12629 0.00001 -0.00076 0.00055 -0.00021 -3.12650 D3 -0.00459 -0.00001 -0.00064 0.00050 -0.00014 -0.00473 D4 3.13265 0.00000 0.00001 0.00007 0.00008 3.13274 D5 -2.87289 0.00007 -0.00011 0.00053 0.00042 -2.87247 D6 -0.79752 0.00013 0.00019 0.00059 0.00079 -0.79674 D7 1.32913 0.00004 -0.00085 0.00104 0.00019 1.32932 D8 3.02203 0.00002 -0.00056 0.00026 -0.00031 3.02172 D9 0.01630 0.00002 0.00069 -0.00072 -0.00003 0.01627 D10 -1.02254 -0.00001 0.00164 -0.00060 0.00104 -1.02150 D11 1.04836 0.00004 0.00228 -0.00085 0.00143 1.04979 D12 3.11833 0.00005 0.00217 -0.00082 0.00134 3.11967 D13 1.95160 -0.00001 0.00022 0.00052 0.00073 1.95233 D14 -2.26069 0.00004 0.00085 0.00027 0.00112 -2.25957 D15 -0.19072 0.00005 0.00074 0.00030 0.00104 -0.18968 D16 -0.02284 -0.00002 -0.00080 0.00078 -0.00002 -0.02286 D17 3.11865 0.00007 -0.00016 0.00078 0.00061 3.11926 D18 -3.01044 -0.00005 0.00050 -0.00027 0.00023 -3.01021 D19 0.13105 0.00004 0.00113 -0.00028 0.00086 0.13191 D20 -0.00360 -0.00001 0.00046 -0.00047 -0.00001 -0.00361 D21 3.12712 -0.00001 0.00136 -0.00107 0.00030 3.12741 D22 -0.00008 0.00000 -0.00099 0.00089 -0.00011 -0.00019 D23 -3.13391 0.00000 -0.00136 0.00073 -0.00063 -3.13454 D24 -0.00504 -0.00000 -0.00040 0.00047 0.00007 -0.00497 D25 3.13067 -0.00001 -0.00012 0.00009 -0.00003 3.13064 D26 0.01822 0.00002 0.00050 -0.00044 0.00006 0.01828 D27 -3.12326 -0.00007 -0.00018 -0.00043 -0.00061 -3.12387 D28 -0.00805 -0.00001 -0.00004 -0.00004 -0.00008 -0.00813 D29 3.13955 -0.00001 -0.00033 0.00035 0.00003 3.13957 D30 -0.89980 -0.00002 -0.00225 0.00091 -0.00135 -0.90115 D31 1.24991 -0.00001 -0.00243 0.00106 -0.00137 1.24853 D32 -2.98339 -0.00001 -0.00199 0.00077 -0.00122 -2.98462 D33 -2.95994 -0.00007 -0.00149 0.00010 -0.00139 -2.96133 D34 -0.81023 -0.00005 -0.00167 0.00026 -0.00142 -0.81164 D35 1.23966 -0.00005 -0.00123 -0.00004 -0.00127 1.23839 D36 1.19363 0.00006 -0.00153 0.00045 -0.00108 1.19255 D37 -2.93984 0.00007 -0.00171 0.00061 -0.00110 -2.94095 D38 -0.88996 0.00007 -0.00126 0.00031 -0.00095 -0.89091 D39 1.28824 0.00014 0.00232 -0.00020 0.00212 1.29036 D40 -0.79292 0.00006 0.00227 -0.00038 0.00189 -0.79103 D41 -2.89518 0.00005 0.00130 0.00024 0.00154 -2.89364 D42 -2.94949 0.00012 0.00127 0.00066 0.00193 -2.94756 D43 1.25253 0.00004 0.00122 0.00048 0.00170 1.25423 D44 -0.84974 0.00003 0.00026 0.00110 0.00135 -0.84838 D45 -0.83482 0.00009 0.00235 -0.00020 0.00215 -0.83267 D46 -2.91598 0.00001 0.00230 -0.00038 0.00192 -2.91407 D47 1.26494 -0.00000 0.00133 0.00024 0.00157 1.26651 D48 -3.02147 -0.00006 -0.00343 -0.00164 -0.00507 -3.02654 D49 0.12517 -0.00006 -0.00481 -0.00083 -0.00564 0.11953 D50 1.20308 -0.00004 -0.00306 -0.00187 -0.00492 1.19816 D51 -1.93346 -0.00004 -0.00444 -0.00105 -0.00549 -1.93895 D52 -0.91760 -0.00004 -0.00428 -0.00101 -0.00529 -0.92289 D53 2.22905 -0.00004 -0.00566 -0.00020 -0.00586 2.22319 D54 1.12772 0.00002 -0.00157 0.00095 -0.00061 1.12710 D55 -0.97024 0.00001 -0.00154 0.00092 -0.00062 -0.97086 D56 -3.06687 0.00001 -0.00125 0.00067 -0.00059 -3.06745 D57 -1.03588 -0.00001 -0.00159 0.00093 -0.00066 -1.03654 D58 -3.13383 -0.00002 -0.00157 0.00090 -0.00067 -3.13450 D59 1.05273 -0.00002 -0.00128 0.00064 -0.00064 1.05209 D60 -3.11095 0.00002 -0.00174 0.00118 -0.00056 -3.11151 D61 1.07429 0.00001 -0.00172 0.00115 -0.00057 1.07372 D62 -1.02234 0.00001 -0.00143 0.00089 -0.00054 -1.02288 D63 1.87373 -0.00002 -0.00286 -0.00076 -0.00363 1.87011 D64 -1.25620 -0.00003 -0.00384 -0.00012 -0.00395 -1.26016 D65 -2.25078 -0.00002 -0.00306 -0.00066 -0.00372 -2.25450 D66 0.90247 -0.00003 -0.00403 -0.00001 -0.00405 0.89842 D67 -0.15632 -0.00004 -0.00317 -0.00073 -0.00389 -0.16021 D68 2.99693 -0.00005 -0.00414 -0.00008 -0.00422 2.99271 D69 0.00972 -0.00005 -0.00097 0.00002 -0.00095 0.00877 D70 -3.14035 -0.00001 -0.00116 0.00059 -0.00057 -3.14091 D71 -3.13672 -0.00005 0.00036 -0.00076 -0.00040 -3.13712 D72 -0.00360 -0.00001 0.00017 -0.00020 -0.00002 -0.00362 D73 3.13808 0.00001 0.00147 -0.00074 0.00074 3.13881 D74 0.00318 0.00000 0.00243 -0.00141 0.00102 0.00420 D75 0.00123 0.00001 0.00018 0.00003 0.00021 0.00144 D76 -3.13366 0.00000 0.00114 -0.00065 0.00049 -3.13318 D77 3.13655 0.00004 -0.00060 0.00077 0.00018 3.13673 D78 -0.00165 0.00003 -0.00060 0.00071 0.00011 -0.00154 D79 0.00331 0.00000 -0.00041 0.00021 -0.00020 0.00311 D80 -3.13489 -0.00001 -0.00041 0.00015 -0.00026 -3.13516 D81 0.00120 -0.00000 -0.00027 0.00011 -0.00016 0.00104 D82 -3.14085 -0.00001 0.00030 -0.00035 -0.00005 -3.14090 D83 3.13595 0.00001 -0.00125 0.00079 -0.00045 3.13550 D84 -0.00611 0.00000 -0.00068 0.00034 -0.00034 -0.00645 D85 0.00370 0.00001 0.00106 -0.00089 0.00017 0.00387 D86 -3.13309 -0.00001 0.00034 -0.00041 -0.00008 -3.13317 D87 3.13680 0.00001 0.00146 -0.00072 0.00075 3.13755 D88 0.00000 -0.00000 0.00074 -0.00024 0.00050 0.00050 D89 -3.01712 -0.00002 -0.00136 0.00011 -0.00125 -3.01837 D90 0.12511 -0.00001 -0.00228 0.00072 -0.00155 0.12356 D91 0.13328 -0.00002 -0.00178 -0.00007 -0.00185 0.13144 D92 -3.00767 -0.00001 -0.00270 0.00055 -0.00215 -3.00982 D93 3.14104 0.00000 -0.00004 0.00012 0.00009 3.14112 D94 -0.00062 0.00001 0.00031 -0.00006 0.00025 -0.00037 D95 -0.00396 0.00001 -0.00004 0.00019 0.00015 -0.00382 D96 3.13757 0.00002 0.00031 -0.00000 0.00031 3.13788 D97 3.13999 -0.00000 0.00037 -0.00028 0.00009 3.14008 D98 -0.00154 -0.00001 0.00002 -0.00009 -0.00007 -0.00161 D99 -0.00114 0.00000 -0.00019 0.00017 -0.00002 -0.00116 D100 3.14051 -0.00000 -0.00054 0.00036 -0.00018 3.14033 D101 -3.13590 0.00000 -0.00101 0.00055 -0.00046 -3.13636 D102 0.01572 -0.00000 -0.00105 0.00054 -0.00051 0.01521 D103 0.00506 -0.00000 -0.00009 -0.00007 -0.00016 0.00490 D104 -3.12651 -0.00001 -0.00013 -0.00008 -0.00020 -3.12671 D105 3.13692 -0.00000 0.00101 -0.00056 0.00044 3.13737 D106 -0.00225 0.00000 0.00071 -0.00037 0.00034 -0.00191 D107 -0.00405 0.00000 0.00011 0.00003 0.00015 -0.00390 D108 3.13996 0.00001 -0.00019 0.00023 0.00004 3.14000 D109 -0.00276 0.00000 -0.00004 0.00009 0.00004 -0.00272 D110 -3.13947 -0.00000 0.00010 -0.00005 0.00005 -3.13943 D111 3.12892 0.00000 -0.00000 0.00009 0.00009 3.12901 D112 -0.00778 0.00000 0.00014 -0.00004 0.00009 -0.00769 D113 0.00076 -0.00000 -0.00000 -0.00002 -0.00002 0.00074 D114 -3.13967 0.00000 -0.00020 0.00012 -0.00009 -3.13976 D115 3.13989 -0.00000 0.00031 -0.00022 0.00008 3.13998 D116 -0.00054 -0.00000 0.00011 -0.00009 0.00002 -0.00052 D117 -0.00060 0.00000 0.00015 -0.00007 0.00008 -0.00052 D118 -3.14010 -0.00000 0.00034 -0.00022 0.00012 -3.13997 D119 3.13614 0.00000 0.00001 0.00007 0.00008 3.13622 D120 -0.00335 0.00000 0.00020 -0.00008 0.00012 -0.00323 D121 0.00160 -0.00000 -0.00013 0.00003 -0.00009 0.00151 D122 3.14109 -0.00000 -0.00032 0.00019 -0.00013 3.14095 D123 -3.14114 -0.00000 0.00007 -0.00010 -0.00003 -3.14117 D124 -0.00165 -0.00000 -0.00012 0.00005 -0.00007 -0.00172 Item Value Threshold Converged? Maximum Force 0.000243 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.030823 0.000006 NO RMS Displacement 0.007221 0.000004 NO Predicted change in Energy=-3.268030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732637 -1.623384 2.602722 2 9 0 -3.550658 -0.886259 1.753111 3 9 0 -6.934982 -0.937816 -1.469971 4 8 0 -0.780911 0.274090 -1.238267 5 7 0 -2.137646 1.986574 0.781346 6 7 0 1.550721 -1.058187 0.245961 7 7 0 -1.925271 2.718089 -0.332930 8 7 0 -3.741206 3.470111 0.769034 9 7 0 8.615342 0.868069 -1.728538 10 6 0 -1.496678 -0.203136 -0.127903 11 6 0 -0.872948 -1.568762 0.270946 12 6 0 -1.343372 0.806376 1.029433 13 6 0 -2.967486 -0.401162 -0.483803 14 6 0 -0.781841 -2.501088 -0.933539 15 6 0 0.481059 -1.394401 0.891514 16 6 0 -3.928414 -0.737288 0.461881 17 6 0 -3.410756 -0.255068 -1.795156 18 6 0 2.642588 -0.956318 1.075259 19 6 0 -5.263782 -0.922770 0.166597 20 6 0 -4.741994 -0.432906 -2.145162 21 6 0 -3.229949 2.438218 1.412674 22 6 0 2.384267 -1.225481 2.391869 23 6 0 -5.646089 -0.763651 -1.153342 24 6 0 3.934168 -0.573412 0.495911 25 6 0 -2.911746 3.595191 -0.290654 26 6 0 5.113693 -0.590449 1.246562 27 6 0 3.991456 -0.179355 -0.844149 28 6 0 6.317841 -0.219446 0.680354 29 6 0 5.191424 0.192644 -1.420622 30 6 0 6.363625 0.175646 -0.660233 31 6 0 7.606411 0.557893 -1.249638 32 1 0 -1.536696 -1.998290 1.022965 33 1 0 -0.294517 1.091175 1.092514 34 1 0 -1.659397 0.386541 1.979595 35 1 0 -0.096098 -2.083471 -1.666207 36 1 0 -1.759909 -2.627799 -1.394962 37 1 0 -0.413506 -3.477972 -0.625299 38 1 0 -0.998419 1.216369 -1.331025 39 1 0 -2.680489 -0.001833 -2.549087 40 1 0 -5.975327 -1.177698 0.936343 41 1 0 -5.080016 -0.318906 -3.164046 42 1 0 -3.603147 1.990373 2.318484 43 1 0 3.058829 -1.208047 3.230208 44 1 0 -3.028207 4.350639 -1.049224 45 1 0 5.095972 -0.904745 2.280709 46 1 0 3.078218 -0.169125 -1.420555 47 1 0 7.225841 -0.236792 1.265421 48 1 0 5.228964 0.497839 -2.456319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428522 0.000000 3 F 8.709145 4.673816 0.000000 4 O 4.543614 4.238661 6.276544 0.000000 5 N 4.958602 3.345759 6.052678 2.975260 0.000000 6 N 2.557935 5.322136 8.658295 3.068289 4.812615 7 N 5.876301 4.470433 6.305212 2.846459 1.349751 8 N 7.022917 4.470198 5.885844 4.796577 2.184590 9 N 9.332964 12.775411 15.656969 9.427765 11.098529 10 C 3.800429 2.867700 5.649429 1.404627 2.456095 11 C 2.831619 3.135723 6.338545 2.383757 3.807938 12 C 3.562132 2.874167 6.368306 2.396279 1.444052 13 C 4.971054 2.362031 4.123293 2.409625 2.826751 14 C 3.945777 4.182357 6.371242 2.791858 4.991808 15 C 1.744695 4.153950 7.796329 2.985363 4.277937 16 C 5.205167 1.353576 3.579345 3.717548 3.275414 17 C 6.195266 3.606684 3.604450 2.739748 3.644740 18 C 2.534963 6.230626 9.910015 4.311224 5.621178 19 C 6.510193 2.335199 2.339121 4.847912 4.314502 20 C 7.343788 4.101383 2.349472 4.124619 4.604450 21 C 5.797837 3.357216 5.782258 4.208174 1.340031 22 C 1.711920 5.978831 10.091827 5.044299 5.775707 23 C 7.452201 3.585154 1.338594 4.975347 4.859622 24 C 3.973777 7.596121 11.051512 5.094860 6.595600 25 C 6.991901 4.966748 6.174574 4.058096 2.082322 26 C 4.701040 8.684185 12.356002 6.455087 7.709695 27 C 4.958431 8.008056 10.970595 4.810034 6.700700 28 C 6.071331 9.949007 13.445344 7.370004 8.739107 29 C 6.274237 9.362725 12.179085 5.975673 7.860161 30 C 6.752142 10.258893 13.369683 7.168557 8.810745 31 C 8.176027 11.643980 14.619775 8.392130 10.055480 32 H 2.790350 2.413663 6.039937 3.293644 4.037161 33 H 3.271789 3.866405 7.401277 2.517289 2.072605 34 H 3.185893 2.290892 6.440903 3.337516 2.055390 35 H 4.372898 5.005900 6.936957 2.492026 5.169498 36 H 4.816961 4.018720 5.444543 3.066586 5.115803 37 H 3.895287 4.713336 7.049505 3.819514 5.900219 38 H 5.151225 4.521821 6.316850 0.971496 2.520549 39 H 6.389053 4.477534 4.487903 2.324388 3.916660 40 H 6.926199 2.575085 2.601697 5.815374 4.976388 41 H 8.291213 5.180662 2.587246 4.747903 5.434970 42 H 5.651464 2.932134 5.833335 4.853979 2.123793 43 H 2.444875 6.780169 11.047215 6.075162 6.573119 44 H 7.947931 5.962478 6.588450 4.658791 3.119758 45 H 4.433828 8.662731 12.602085 6.950582 7.933035 46 H 4.878871 7.384337 10.042784 3.888772 6.058106 47 H 6.772940 10.807062 14.439623 8.404613 9.636005 48 H 7.092986 9.834469 12.288026 6.136147 8.183260 6 7 8 9 10 6 N 0.000000 7 N 5.165065 0.000000 8 N 6.984524 2.253326 0.000000 9 N 7.584061 10.792351 12.872170 0.000000 10 C 3.187088 2.959609 4.397174 10.293808 0.000000 11 C 2.476990 4.455238 5.819384 9.998186 1.553401 12 C 3.530750 2.418530 3.593452 10.333741 1.543387 13 C 4.623682 3.292218 4.141859 11.718457 1.526157 14 C 2.985637 5.376613 6.878358 10.014505 2.537839 15 C 1.293814 4.919579 6.442514 8.840250 2.523839 16 C 5.492770 4.072338 4.222748 12.834366 2.558614 17 C 5.424704 3.631037 4.534449 12.078614 2.538922 18 C 1.374877 6.029064 7.774309 6.845689 4.375889 19 C 6.816311 4.964981 4.688131 14.121925 3.846515 20 C 6.760674 4.598574 4.972691 13.427008 3.828081 21 C 6.036628 2.197190 1.319264 12.354899 3.514876 22 C 2.308183 6.445805 7.886926 7.758029 4.738795 23 C 7.337497 5.161402 5.024823 14.365994 4.310836 24 C 2.445057 6.771558 8.679634 5.379538 5.479082 25 C 6.469583 1.320692 1.351513 11.932246 4.056624 26 C 3.730248 7.936513 9.753225 4.820793 6.762852 27 C 2.813871 6.607888 8.701437 4.822818 5.534726 28 C 4.859796 8.809356 10.714715 3.501994 7.856224 29 C 4.194854 7.629437 9.763619 3.503459 6.823378 30 C 5.050503 8.676229 10.723987 2.586688 7.887409 31 C 6.443595 9.816301 11.887996 1.159093 9.203461 32 H 3.319589 4.922771 5.901504 10.901865 2.132763 33 H 2.956571 2.708893 4.200433 9.348460 2.147056 34 H 3.923975 3.294628 3.912517 10.934001 2.194480 35 H 2.723896 5.308341 7.075272 9.198080 2.804223 36 H 4.014547 5.452868 6.767046 10.953457 2.748403 37 H 3.236146 6.384520 7.829023 10.080938 3.484999 38 H 3.762792 2.027416 4.124619 9.628278 1.926333 39 H 5.179896 3.588827 4.918276 11.358954 2.702604 40 H 7.558591 5.761177 5.159595 14.972454 4.705389 41 H 7.492754 5.214497 5.623005 13.821449 4.698072 42 H 6.336515 3.220998 2.146970 12.920117 3.903011 43 H 3.347025 7.276796 8.612956 7.731382 5.747991 44 H 7.204130 2.096369 2.142373 12.172182 4.891961 45 H 4.090544 8.321893 9.975983 5.621646 7.053843 46 H 2.429188 5.878252 8.033858 5.641841 4.754133 47 H 5.824172 9.748277 11.587219 3.480693 8.833166 48 H 4.822137 7.785973 9.985051 3.483432 7.151723 11 12 13 14 15 11 C 0.000000 12 C 2.537298 0.000000 13 C 2.513967 2.527010 0.000000 14 C 1.525882 3.886888 3.064147 0.000000 15 C 1.499613 2.861990 3.843238 2.480018 0.000000 16 C 3.172331 3.063896 1.389490 3.867701 4.478821 17 C 3.526335 3.657737 1.391933 3.563450 4.864411 18 C 3.658005 4.358563 5.849086 4.260082 2.213118 19 C 4.439327 4.370818 2.442964 4.877416 5.809573 20 C 4.700773 4.812952 2.431049 4.629062 6.117692 21 C 4.786950 2.523679 3.424557 5.991218 5.360238 22 C 3.902000 4.458696 6.131089 4.765475 2.429363 23 C 5.045758 5.073742 2.784707 5.169904 6.490086 24 C 4.914234 5.480957 6.972973 5.291503 3.571343 25 C 5.580189 3.461202 4.001407 6.489562 6.148551 26 C 6.144004 6.609989 8.266525 6.569680 4.715262 27 C 5.180377 5.739544 6.971795 5.308747 4.100213 28 C 7.327736 7.737465 9.359786 7.629943 5.957612 29 C 6.537627 7.005926 8.233958 6.570642 5.481991 30 C 7.501869 7.915213 9.350587 7.635266 6.283116 31 C 8.873238 9.238751 10.644886 8.934207 7.691985 32 H 1.091141 2.811328 2.620750 2.156507 2.110283 33 H 2.843382 1.088663 3.443343 4.152918 2.611514 34 H 2.713152 1.085790 2.898259 4.194622 2.989519 35 H 2.149647 4.144078 3.531730 1.086945 2.711063 36 H 2.164142 4.224305 2.691907 1.088845 3.430915 37 H 2.158570 4.685982 4.001200 1.088571 2.728046 38 H 3.215433 2.420506 2.685408 3.744914 3.734254 39 H 3.697981 3.904727 2.123024 3.530033 4.875691 40 H 5.160422 5.039863 3.415688 5.676276 6.460177 41 H 5.573216 5.728354 3.413686 5.311439 6.966334 42 H 4.930907 2.858335 3.738491 6.221626 5.493057 43 H 4.934188 5.317959 7.124705 5.810292 3.485559 44 H 6.436405 4.440866 4.785708 7.211498 7.006204 45 H 6.333093 6.779290 8.539056 6.886827 4.844280 46 H 4.520163 5.148253 6.122245 4.536000 3.686760 47 H 8.267618 8.635700 10.343632 8.607290 6.853609 48 H 6.995866 7.445889 8.478255 6.887830 6.109923 16 17 18 19 20 16 C 0.000000 17 C 2.365316 0.000000 18 C 6.603203 6.736023 0.000000 19 C 1.380146 2.779930 7.958486 0.000000 20 C 2.747951 1.387921 8.073235 2.420013 0.000000 21 C 3.387580 4.192452 6.791423 4.121338 4.815374 22 C 6.619149 7.214927 1.368445 7.970956 8.485071 23 C 2.357975 2.380608 8.585217 1.383371 1.382204 24 C 7.864364 7.700535 1.466438 9.210472 9.070325 25 C 4.513347 4.163777 7.309760 5.114013 4.797351 26 C 9.077279 9.057083 2.503909 10.438810 10.424163 27 C 8.046201 7.463436 2.471283 9.339899 8.833463 28 C 10.261659 10.038676 3.769140 11.614328 11.417051 29 C 9.358421 8.621962 3.747813 10.633662 9.979432 30 C 10.393203 9.849471 4.259036 11.708406 11.220968 31 C 11.732817 11.060581 5.686608 13.032266 12.420417 32 H 2.761387 3.806932 4.307535 3.972567 4.770891 33 H 4.116575 4.456675 3.580379 5.441222 5.708364 34 H 2.952099 4.210423 4.596539 4.241798 5.214165 35 H 4.585588 3.787696 4.035655 5.604584 4.953596 36 H 3.424078 2.918098 5.317690 4.197942 3.777987 37 H 4.587798 4.554029 4.311652 5.539074 5.506199 38 H 3.951729 2.863549 4.875214 5.001211 4.171004 39 H 3.341279 1.079737 6.510152 3.859595 2.144477 40 H 2.146841 3.858673 8.621877 1.078792 3.401691 41 H 3.827346 2.159715 8.832702 3.389927 1.079527 42 H 3.315556 4.690528 7.016965 3.984310 5.205131 43 H 7.530393 8.247301 2.209170 8.873159 9.505172 44 H 5.383384 4.681378 8.052027 5.855328 5.198120 45 H 9.207374 9.455113 2.734019 10.573283 10.797988 46 H 7.277312 6.500346 2.653023 8.525022 7.858139 47 H 11.194355 11.068182 4.643284 12.556619 12.445867 48 H 9.690150 8.697629 4.612586 10.908508 10.019137 21 22 23 24 25 21 C 0.000000 22 C 6.775023 0.000000 23 C 4.761736 8.790246 0.000000 24 C 7.825276 2.534175 9.723042 0.000000 25 C 2.083547 7.647390 5.217314 8.053725 0.000000 26 C 8.877881 3.027335 11.025535 1.398229 9.180974 27 C 8.005850 3.761549 9.660190 1.397971 7.887190 28 C 9.937795 4.406177 12.115866 2.416859 10.033922 29 C 9.164590 4.942297 10.882905 2.416741 8.860899 30 C 10.072380 5.207089 12.056478 2.792851 9.892542 31 C 11.315928 6.611489 13.318577 4.220445 10.989835 32 H 4.764618 4.224344 4.811212 5.677889 5.907910 33 H 3.245580 3.772414 6.092911 4.583510 3.877259 34 H 2.645262 4.372620 5.199226 5.866072 4.125269 35 H 6.304459 4.832840 5.727770 4.816439 6.485926 36 H 5.975647 5.786258 4.316922 6.341800 6.424316 37 H 6.861996 4.690901 5.918302 5.347509 7.508851 38 H 3.741728 5.591524 5.054986 5.556207 3.225212 39 H 4.685222 7.180677 3.365005 7.304273 4.253538 40 H 4.564958 8.485496 2.155601 9.937668 5.802717 41 H 5.654277 9.349096 2.135689 9.732193 5.317701 42 H 1.077188 6.796781 4.879737 8.167367 3.140236 43 H 7.493158 1.076173 9.756464 2.940299 8.432991 44 H 3.123939 8.498772 5.746313 8.666510 1.076891 45 H 9.013870 2.732869 11.278496 2.155243 9.538600 46 H 7.390426 4.016470 8.748622 2.137508 7.164247 47 H 10.793559 5.068257 13.107806 3.397141 10.948797 48 H 9.501967 5.879376 11.025238 3.397019 8.975236 26 27 28 29 30 26 C 0.000000 27 C 2.408212 0.000000 28 C 1.381379 2.781687 0.000000 29 C 2.780854 1.382255 2.419242 0.000000 30 C 2.405223 2.405626 1.398344 1.397331 0.000000 31 C 3.709898 3.711584 2.447353 2.448429 1.427595 32 H 6.801447 6.111882 8.060733 7.485914 8.365060 33 H 5.665715 4.871804 6.753583 6.100719 6.945587 34 H 6.882339 6.342389 8.105034 7.650675 8.448790 35 H 6.152662 4.583616 7.079517 5.761849 6.916908 36 H 7.640344 6.275068 8.680850 7.501773 8.625018 37 H 6.510881 5.507491 7.591690 6.746940 7.699328 38 H 6.875060 5.204224 7.722362 6.274568 7.465438 39 H 8.689228 6.888626 9.562771 7.954764 9.240956 40 H 11.108891 10.173672 12.333116 11.494758 12.515204 41 H 11.110306 9.364454 12.029150 10.430901 11.724785 42 H 9.153849 8.508111 10.295279 9.724054 10.559476 43 H 2.922113 4.304461 4.254439 5.304726 5.288839 44 H 9.796709 8.356947 10.546361 9.218959 10.285348 45 H 1.080998 3.392769 2.126908 3.861765 3.379842 46 H 3.381447 1.079978 3.861542 2.143949 3.389816 47 H 2.141635 3.861972 1.080309 3.396777 2.149806 48 H 3.861215 2.142221 3.396891 1.080380 2.148765 31 32 33 34 35 31 C 0.000000 32 H 9.761926 0.000000 33 H 8.258010 3.330561 0.000000 34 H 9.813893 2.572473 1.773786 0.000000 35 H 8.153464 3.051922 4.210498 4.672979 0.000000 36 H 9.894327 2.508482 4.708044 4.525924 1.771478 37 H 8.999837 2.483504 4.882842 4.824125 1.768862 38 H 8.630372 4.020578 2.526795 3.476451 3.437364 39 H 10.383746 4.248961 4.488740 4.658586 3.433915 40 H 13.865583 4.514678 6.119132 4.707704 6.492998 41 H 12.859983 5.736420 6.558021 6.217342 5.495148 42 H 11.850640 4.675256 3.641234 2.542692 6.691290 43 H 6.623297 5.158997 4.593592 5.135017 5.890230 44 H 11.292484 6.843061 4.762794 5.173148 7.097585 45 H 4.572195 6.838862 5.869657 6.884264 6.627604 46 H 4.589368 5.532998 4.390810 5.857882 3.715017 47 H 2.664935 8.941125 7.638664 8.935661 8.100337 48 H 2.666823 8.006886 6.592049 8.193853 5.970236 36 37 38 39 40 36 H 0.000000 37 H 1.768610 0.000000 38 H 3.919385 4.782992 0.000000 39 H 3.012502 4.574245 2.407706 0.000000 40 H 5.030658 6.218025 5.970103 4.938304 0.000000 41 H 4.414040 6.180716 4.730377 2.497287 4.283958 42 H 6.206022 6.981580 4.550012 5.339797 4.192162 43 H 6.828480 5.663444 6.568402 8.233771 9.320875 44 H 7.101177 8.264595 3.744743 4.616764 6.571949 45 H 7.967596 6.739490 7.394955 9.198670 11.155962 46 H 5.427081 4.875760 4.306574 5.870628 9.409509 47 H 9.671518 8.511151 8.745951 10.617959 13.238747 48 H 7.729194 7.141230 6.368898 7.925763 11.825976 41 42 43 44 45 41 H 0.000000 42 H 6.129604 0.000000 43 H 10.388352 7.446009 0.000000 44 H 5.521508 4.152454 9.287871 0.000000 45 H 11.555921 9.168304 2.267927 10.232781 0.000000 46 H 8.343799 7.955154 4.765431 7.606220 4.279232 47 H 13.079031 11.105683 4.708260 11.469421 2.452206 48 H 10.365472 10.150496 6.321086 9.219807 4.942102 46 47 48 46 H 0.000000 47 H 4.941844 0.000000 48 H 2.478579 4.287021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2886653 0.0627152 0.0606062 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.6329320550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.5930851793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000041 -0.000783 -0.000300 Rot= 1.000000 0.000156 -0.000000 0.000023 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3643 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3332 2788. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54901250 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030145 -0.000026202 0.000134462 2 9 0.000011361 -0.000038064 0.000077300 3 9 0.000265070 0.000041018 0.000065571 4 8 -0.000105307 -0.000068195 0.000076588 5 7 0.000138713 -0.000277177 0.000050781 6 7 -0.000195378 -0.000131345 0.000172314 7 7 -0.000166236 0.000095537 -0.000001248 8 7 0.000319544 -0.000264948 0.000007692 9 7 -0.000029650 -0.000005815 0.000065333 10 6 0.000141968 0.000211566 -0.000265191 11 6 0.000043769 -0.000107290 0.000130620 12 6 -0.000061204 0.000097719 -0.000012125 13 6 -0.000060701 -0.000022941 0.000192692 14 6 -0.000033350 -0.000055339 -0.000141594 15 6 0.000065214 0.000084883 -0.000233370 16 6 -0.000050322 0.000022120 -0.000075357 17 6 -0.000139606 0.000019573 -0.000165668 18 6 0.000046266 0.000011159 0.000089395 19 6 0.000178475 0.000022059 0.000076238 20 6 0.000152353 0.000002936 0.000056093 21 6 -0.000322474 0.000029642 0.000052370 22 6 0.000048061 0.000034900 -0.000058048 23 6 -0.000433907 -0.000053548 -0.000175059 24 6 0.000098683 -0.000051193 0.000116306 25 6 -0.000045193 0.000211238 -0.000107590 26 6 0.000049256 0.000033903 -0.000031056 27 6 0.000054109 0.000081528 -0.000275069 28 6 -0.000134688 -0.000053569 0.000095516 29 6 -0.000098921 -0.000049107 0.000124668 30 6 0.000080667 0.000051909 -0.000079024 31 6 -0.000018951 0.000001820 -0.000082179 32 1 0.000058033 -0.000054709 -0.000013456 33 1 0.000021481 0.000010348 0.000011117 34 1 -0.000031208 -0.000026160 -0.000039478 35 1 0.000000112 0.000003528 0.000046112 36 1 0.000016121 -0.000004470 0.000007888 37 1 -0.000011849 0.000013178 -0.000001863 38 1 0.000106966 0.000085669 -0.000012046 39 1 0.000031466 0.000007308 0.000052317 40 1 -0.000021785 -0.000005287 -0.000003519 41 1 -0.000041663 0.000002978 -0.000014876 42 1 0.000002922 0.000101974 0.000068680 43 1 0.000040988 -0.000007114 -0.000005489 44 1 0.000010921 0.000003095 -0.000016304 45 1 -0.000004817 -0.000002860 0.000029395 46 1 0.000015913 0.000001003 0.000037270 47 1 0.000025809 0.000004293 0.000009107 48 1 0.000013116 0.000018451 -0.000036215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433907 RMS 0.000105938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276137 RMS 0.000056166 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= -3.10D-06 DEPred=-3.27D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5867D-02 Trust test= 9.48D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00337 0.00436 0.00625 0.00749 Eigenvalues --- 0.01107 0.01188 0.01310 0.01465 0.01681 Eigenvalues --- 0.01723 0.01751 0.01792 0.01846 0.02015 Eigenvalues --- 0.02109 0.02120 0.02144 0.02181 0.02189 Eigenvalues --- 0.02210 0.02223 0.02225 0.02229 0.02239 Eigenvalues --- 0.02257 0.02261 0.02284 0.02288 0.02313 Eigenvalues --- 0.02318 0.02332 0.02363 0.02416 0.02521 Eigenvalues --- 0.02578 0.02647 0.02864 0.03980 0.04795 Eigenvalues --- 0.04946 0.05453 0.05671 0.05683 0.05787 Eigenvalues --- 0.05915 0.06466 0.07619 0.09221 0.12691 Eigenvalues --- 0.14954 0.15825 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16107 0.16336 0.16533 Eigenvalues --- 0.16805 0.17253 0.18450 0.21934 0.22109 Eigenvalues --- 0.22416 0.22823 0.23454 0.23654 0.23892 Eigenvalues --- 0.23982 0.24481 0.24668 0.24890 0.24984 Eigenvalues --- 0.24998 0.24999 0.25000 0.25058 0.26281 Eigenvalues --- 0.27334 0.27973 0.28967 0.29789 0.30134 Eigenvalues --- 0.30652 0.32197 0.33303 0.34471 0.34633 Eigenvalues --- 0.34939 0.34972 0.35086 0.35216 0.35570 Eigenvalues --- 0.35822 0.35934 0.35943 0.36016 0.36032 Eigenvalues --- 0.36084 0.36145 0.36325 0.36361 0.36448 Eigenvalues --- 0.37239 0.39812 0.41391 0.42168 0.42907 Eigenvalues --- 0.43418 0.43980 0.45752 0.46005 0.46504 Eigenvalues --- 0.47312 0.47469 0.47994 0.48002 0.48365 Eigenvalues --- 0.48550 0.48829 0.49370 0.51447 0.52948 Eigenvalues --- 0.53424 0.54196 0.56344 0.59637 0.62383 Eigenvalues --- 0.63535 0.70396 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.68997597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92600 -0.42565 0.39377 -0.56920 -0.30559 RFO-DIIS coefs: -0.01933 Iteration 1 RMS(Cart)= 0.01647714 RMS(Int)= 0.00005507 Iteration 2 RMS(Cart)= 0.00010750 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29700 0.00015 -0.00107 0.00059 -0.00048 3.29651 R2 3.23506 0.00010 -0.00037 0.00036 -0.00000 3.23506 R3 2.55789 0.00008 -0.00049 0.00025 -0.00023 2.55765 R4 2.52958 -0.00028 0.00092 -0.00059 0.00032 2.52990 R5 2.65436 -0.00004 0.00002 0.00004 0.00006 2.65442 R6 1.83586 0.00006 0.00007 0.00006 0.00013 1.83599 R7 2.55066 0.00016 -0.00035 0.00042 0.00007 2.55073 R8 2.72886 -0.00005 0.00099 -0.00033 0.00066 2.72952 R9 2.53229 0.00018 -0.00044 0.00028 -0.00017 2.53213 R10 2.44495 -0.00019 0.00049 -0.00035 0.00014 2.44510 R11 2.59814 0.00006 -0.00035 0.00017 -0.00018 2.59796 R12 2.49575 -0.00006 0.00017 -0.00013 0.00004 2.49578 R13 2.49305 -0.00013 0.00033 -0.00017 0.00016 2.49321 R14 2.55399 -0.00006 -0.00018 -0.00004 -0.00022 2.55377 R15 2.19037 -0.00005 0.00002 -0.00005 -0.00003 2.19034 R16 2.93550 0.00026 -0.00152 0.00116 -0.00035 2.93515 R17 2.91658 -0.00002 0.00022 0.00006 0.00028 2.91686 R18 2.88402 0.00008 -0.00047 0.00025 -0.00022 2.88380 R19 2.88350 0.00009 -0.00043 0.00036 -0.00008 2.88342 R20 2.83386 0.00005 -0.00028 0.00023 -0.00005 2.83381 R21 2.06196 -0.00002 -0.00027 0.00006 -0.00021 2.06175 R22 2.05727 0.00002 -0.00008 0.00008 -0.00000 2.05727 R23 2.05185 -0.00002 0.00042 -0.00013 0.00029 2.05213 R24 2.62575 -0.00002 0.00039 -0.00013 0.00027 2.62602 R25 2.63037 0.00011 -0.00071 0.00026 -0.00045 2.62992 R26 2.05403 -0.00003 0.00003 -0.00011 -0.00008 2.05395 R27 2.05762 -0.00002 0.00010 -0.00004 0.00006 2.05768 R28 2.05710 -0.00001 0.00005 -0.00004 0.00001 2.05711 R29 2.60810 -0.00005 0.00014 -0.00011 0.00003 2.60812 R30 2.62279 -0.00005 0.00043 -0.00016 0.00027 2.62306 R31 2.04041 -0.00001 0.00003 -0.00001 0.00001 2.04042 R32 2.58599 -0.00007 0.00026 -0.00016 0.00010 2.58609 R33 2.77117 0.00006 -0.00017 0.00018 0.00001 2.77118 R34 2.61419 0.00011 -0.00028 0.00024 -0.00003 2.61416 R35 2.03862 0.00001 -0.00009 0.00004 -0.00005 2.03858 R36 2.61199 0.00003 -0.00037 0.00013 -0.00024 2.61174 R37 2.04001 0.00003 -0.00015 0.00009 -0.00006 2.03995 R38 2.03559 0.00001 -0.00002 0.00005 0.00003 2.03562 R39 2.03367 0.00002 -0.00013 0.00007 -0.00005 2.03362 R40 2.64227 -0.00003 0.00009 -0.00008 0.00001 2.64228 R41 2.64178 0.00017 -0.00070 0.00043 -0.00027 2.64151 R42 2.03503 0.00002 -0.00007 0.00009 0.00002 2.03505 R43 2.61043 -0.00009 0.00020 -0.00019 0.00001 2.61044 R44 2.04279 0.00003 -0.00006 0.00010 0.00003 2.04282 R45 2.61208 -0.00011 0.00040 -0.00025 0.00016 2.61224 R46 2.04086 -0.00003 0.00013 -0.00009 0.00004 2.04090 R47 2.64249 0.00009 -0.00033 0.00021 -0.00012 2.64237 R48 2.04149 0.00003 -0.00009 0.00008 -0.00001 2.04148 R49 2.64057 -0.00000 -0.00013 0.00001 -0.00012 2.64045 R50 2.04162 0.00004 -0.00016 0.00013 -0.00003 2.04159 R51 2.69776 -0.00004 0.00024 -0.00009 0.00015 2.69791 A1 1.55860 0.00000 0.00003 0.00008 0.00012 1.55872 A2 1.86599 0.00015 -0.00030 0.00100 0.00070 1.86669 A3 2.09234 0.00001 0.00076 -0.00019 0.00057 2.09291 A4 1.91190 -0.00011 0.00000 -0.00022 -0.00022 1.91168 A5 2.26903 0.00010 -0.00100 0.00059 -0.00041 2.26862 A6 1.95505 0.00013 -0.00058 0.00055 -0.00003 1.95502 A7 1.78849 0.00013 -0.00078 0.00091 0.00014 1.78863 A8 1.78962 0.00027 -0.00155 0.00148 -0.00008 1.78955 A9 1.87239 -0.00003 -0.00191 0.00087 -0.00104 1.87135 A10 1.89645 0.00001 -0.00067 0.00051 -0.00016 1.89629 A11 1.92926 0.00007 0.00065 0.00004 0.00069 1.92995 A12 1.92048 0.00005 0.00218 -0.00063 0.00156 1.92204 A13 1.91004 0.00001 0.00113 -0.00048 0.00065 1.91069 A14 1.93421 -0.00012 -0.00138 -0.00029 -0.00167 1.93254 A15 1.93740 -0.00003 -0.00084 0.00020 -0.00064 1.93675 A16 1.94612 0.00002 0.00017 0.00010 0.00027 1.94639 A17 1.85331 0.00003 0.00066 0.00009 0.00075 1.85406 A18 1.92174 0.00002 -0.00034 0.00025 -0.00009 1.92166 A19 1.91754 -0.00001 -0.00000 -0.00025 -0.00025 1.91729 A20 1.88579 -0.00003 0.00042 -0.00043 -0.00001 1.88578 A21 1.92956 -0.00002 -0.00043 0.00030 -0.00013 1.92943 A22 1.90294 0.00003 -0.00012 0.00005 -0.00007 1.90287 A23 1.88206 -0.00001 -0.00088 0.00017 -0.00071 1.88135 A24 1.88626 -0.00000 0.00072 -0.00029 0.00043 1.88670 A25 1.95452 -0.00001 0.00037 -0.00022 0.00015 1.95467 A26 1.90801 0.00001 0.00033 -0.00000 0.00033 1.90834 A27 2.14024 0.00001 -0.00140 0.00044 -0.00095 2.13928 A28 2.10946 0.00000 0.00111 -0.00039 0.00072 2.11018 A29 2.03348 -0.00001 0.00030 -0.00006 0.00024 2.03372 A30 1.91240 -0.00004 0.00059 -0.00043 0.00017 1.91256 A31 1.93049 0.00001 -0.00036 0.00022 -0.00014 1.93034 A32 1.92304 -0.00001 0.00006 -0.00003 0.00002 1.92306 A33 1.90262 0.00002 -0.00026 0.00024 -0.00002 1.90260 A34 1.89884 0.00002 -0.00017 0.00005 -0.00012 1.89871 A35 1.89600 -0.00000 0.00014 -0.00005 0.00009 1.89610 A36 1.98697 -0.00008 0.00047 -0.00044 0.00002 1.98700 A37 2.11860 0.00008 -0.00046 0.00041 -0.00005 2.11855 A38 2.17756 -0.00000 -0.00000 0.00003 0.00003 2.17760 A39 2.07473 0.00003 -0.00022 0.00013 -0.00009 2.07464 A40 2.04804 -0.00002 0.00029 -0.00006 0.00023 2.04826 A41 2.16039 -0.00001 -0.00007 -0.00006 -0.00014 2.16026 A42 2.12891 0.00001 -0.00022 0.00007 -0.00015 2.12876 A43 2.05676 -0.00007 0.00111 -0.00062 0.00050 2.05726 A44 2.09749 0.00005 -0.00090 0.00055 -0.00035 2.09714 A45 1.99967 -0.00003 0.00020 -0.00016 0.00004 1.99970 A46 2.07203 0.00002 -0.00016 0.00007 -0.00009 2.07194 A47 2.21146 0.00002 -0.00002 0.00009 0.00007 2.21153 A48 2.04438 0.00006 -0.00044 0.00028 -0.00015 2.04422 A49 2.11446 -0.00001 0.00013 -0.00003 0.00010 2.11456 A50 2.12435 -0.00005 0.00031 -0.00026 0.00005 2.12440 A51 2.06813 0.00002 -0.00014 0.00011 -0.00004 2.06810 A52 2.12329 0.00003 -0.00031 0.00022 -0.00009 2.12321 A53 2.09176 -0.00005 0.00045 -0.00033 0.00013 2.09188 A54 1.92800 -0.00012 0.00097 -0.00079 0.00018 1.92819 A55 2.13940 0.00013 0.00035 0.00045 0.00080 2.14020 A56 2.21578 -0.00001 -0.00132 0.00034 -0.00098 2.21480 A57 1.92446 -0.00002 -0.00012 -0.00003 -0.00015 1.92432 A58 2.10896 0.00004 -0.00039 0.00030 -0.00009 2.10887 A59 2.24975 -0.00002 0.00051 -0.00026 0.00024 2.24999 A60 2.06783 0.00003 -0.00037 0.00018 -0.00019 2.06765 A61 2.08428 0.00003 -0.00021 0.00016 -0.00005 2.08423 A62 2.13107 -0.00007 0.00058 -0.00034 0.00024 2.13131 A63 2.12671 -0.00002 0.00030 -0.00011 0.00019 2.12689 A64 2.08105 0.00000 0.00003 -0.00002 0.00001 2.08106 A65 2.07543 0.00002 -0.00033 0.00014 -0.00020 2.07523 A66 2.00650 -0.00018 0.00136 -0.00138 -0.00002 2.00648 A67 2.12247 0.00007 -0.00056 0.00057 0.00001 2.12249 A68 2.15419 0.00011 -0.00080 0.00081 0.00001 2.15420 A69 2.10834 -0.00002 0.00020 -0.00010 0.00010 2.10844 A70 2.09821 0.00001 0.00000 0.00001 0.00001 2.09822 A71 2.07659 0.00001 -0.00020 0.00010 -0.00011 2.07648 A72 2.10739 -0.00003 0.00028 -0.00017 0.00010 2.10749 A73 2.07103 -0.00001 0.00012 -0.00012 0.00000 2.07103 A74 2.10476 0.00004 -0.00040 0.00030 -0.00010 2.10466 A75 2.09137 0.00002 0.00001 0.00008 0.00010 2.09147 A76 2.10176 -0.00000 -0.00004 0.00004 0.00000 2.10176 A77 2.09004 -0.00002 0.00003 -0.00012 -0.00010 2.08994 A78 2.09213 0.00002 -0.00002 0.00011 0.00009 2.09222 A79 2.10133 0.00000 -0.00010 0.00005 -0.00005 2.10128 A80 2.08973 -0.00002 0.00012 -0.00016 -0.00004 2.08969 A81 2.09170 -0.00001 -0.00014 -0.00005 -0.00020 2.09151 A82 2.09436 0.00001 0.00023 -0.00003 0.00020 2.09456 A83 2.09712 -0.00000 -0.00009 0.00009 -0.00000 2.09712 A84 3.14187 -0.00009 -0.00040 -0.00136 -0.00176 3.14012 A85 3.14186 -0.00002 0.00011 -0.00043 -0.00033 3.14153 D1 0.00492 0.00001 -0.00009 0.00034 0.00024 0.00516 D2 -3.12650 0.00001 -0.00028 0.00014 -0.00013 -3.12663 D3 -0.00473 -0.00001 -0.00039 0.00008 -0.00031 -0.00504 D4 3.13274 0.00000 0.00015 0.00012 0.00027 3.13301 D5 -2.87247 0.00005 0.00086 0.00101 0.00187 -2.87059 D6 -0.79674 0.00010 0.00202 0.00104 0.00306 -0.79368 D7 1.32932 0.00001 0.00028 0.00104 0.00132 1.33064 D8 3.02172 0.00004 -0.00176 0.00115 -0.00061 3.02111 D9 0.01627 0.00002 -0.00005 -0.00007 -0.00012 0.01615 D10 -1.02150 0.00001 0.00389 0.00011 0.00400 -1.01750 D11 1.04979 0.00002 0.00444 -0.00004 0.00441 1.05420 D12 3.11967 0.00004 0.00428 0.00008 0.00436 3.12403 D13 1.95233 0.00003 0.00192 0.00152 0.00344 1.95577 D14 -2.25957 0.00003 0.00247 0.00137 0.00384 -2.25572 D15 -0.18968 0.00005 0.00231 0.00149 0.00380 -0.18589 D16 -0.02286 -0.00002 -0.00001 0.00006 0.00005 -0.02281 D17 3.11926 0.00006 0.00048 0.00166 0.00214 3.12141 D18 -3.01021 -0.00003 0.00174 -0.00123 0.00051 -3.00971 D19 0.13191 0.00005 0.00222 0.00038 0.00260 0.13451 D20 -0.00361 -0.00001 0.00055 -0.00065 -0.00011 -0.00371 D21 3.12741 -0.00001 0.00074 -0.00045 0.00029 3.12770 D22 -0.00019 0.00001 -0.00087 0.00073 -0.00014 -0.00033 D23 -3.13454 0.00001 -0.00233 0.00077 -0.00156 -3.13610 D24 -0.00497 -0.00001 0.00007 0.00008 0.00015 -0.00482 D25 3.13064 -0.00000 -0.00015 0.00006 -0.00009 3.13055 D26 0.01828 0.00002 0.00003 0.00001 0.00004 0.01832 D27 -3.12387 -0.00007 -0.00048 -0.00168 -0.00216 -3.12604 D28 -0.00813 -0.00001 -0.00006 -0.00006 -0.00012 -0.00825 D29 3.13957 -0.00001 0.00016 -0.00004 0.00013 3.13970 D30 -0.90115 -0.00003 -0.00461 0.00023 -0.00437 -0.90552 D31 1.24853 -0.00001 -0.00553 0.00078 -0.00476 1.24377 D32 -2.98462 -0.00002 -0.00454 0.00037 -0.00418 -2.98879 D33 -2.96133 -0.00005 -0.00389 -0.00054 -0.00443 -2.96576 D34 -0.81164 -0.00004 -0.00482 -0.00000 -0.00482 -0.81646 D35 1.23839 -0.00004 -0.00383 -0.00041 -0.00423 1.23416 D36 1.19255 0.00005 -0.00431 0.00053 -0.00379 1.18877 D37 -2.94095 0.00007 -0.00524 0.00107 -0.00417 -2.94512 D38 -0.89091 0.00006 -0.00425 0.00066 -0.00359 -0.89450 D39 1.29036 0.00004 -0.00252 -0.00063 -0.00315 1.28721 D40 -0.79103 0.00002 -0.00257 -0.00069 -0.00326 -0.79429 D41 -2.89364 0.00001 -0.00369 -0.00036 -0.00405 -2.89769 D42 -2.94756 0.00004 -0.00398 0.00037 -0.00362 -2.95118 D43 1.25423 0.00002 -0.00403 0.00031 -0.00372 1.25051 D44 -0.84838 0.00001 -0.00514 0.00064 -0.00451 -0.85289 D45 -0.83267 0.00001 -0.00202 -0.00084 -0.00286 -0.83553 D46 -2.91407 -0.00001 -0.00206 -0.00090 -0.00296 -2.91703 D47 1.26651 -0.00002 -0.00318 -0.00057 -0.00375 1.26276 D48 -3.02654 -0.00000 -0.01048 -0.00022 -0.01069 -3.03724 D49 0.11953 -0.00001 -0.01235 0.00001 -0.01234 0.10719 D50 1.19816 -0.00002 -0.00921 -0.00102 -0.01024 1.18792 D51 -1.93895 -0.00003 -0.01109 -0.00079 -0.01189 -1.95084 D52 -0.92289 -0.00001 -0.01180 0.00026 -0.01154 -0.93442 D53 2.22319 -0.00002 -0.01368 0.00049 -0.01319 2.21000 D54 1.12710 0.00001 -0.00284 0.00161 -0.00123 1.12587 D55 -0.97086 0.00000 -0.00267 0.00144 -0.00122 -0.97208 D56 -3.06745 0.00000 -0.00265 0.00139 -0.00126 -3.06871 D57 -1.03654 -0.00000 -0.00223 0.00116 -0.00107 -1.03761 D58 -3.13450 -0.00001 -0.00205 0.00100 -0.00106 -3.13556 D59 1.05209 -0.00001 -0.00203 0.00094 -0.00109 1.05100 D60 -3.11151 0.00002 -0.00254 0.00169 -0.00085 -3.11236 D61 1.07372 0.00001 -0.00236 0.00152 -0.00084 1.07288 D62 -1.02288 0.00001 -0.00234 0.00146 -0.00088 -1.02375 D63 1.87011 -0.00001 -0.00996 -0.00051 -0.01048 1.85963 D64 -1.26016 -0.00002 -0.01017 -0.00072 -0.01089 -1.27105 D65 -2.25450 -0.00002 -0.01117 -0.00001 -0.01118 -2.26567 D66 0.89842 -0.00003 -0.01138 -0.00022 -0.01159 0.88683 D67 -0.16021 -0.00004 -0.01111 -0.00042 -0.01153 -0.17174 D68 2.99271 -0.00004 -0.01132 -0.00063 -0.01195 2.98076 D69 0.00877 -0.00002 -0.00211 0.00001 -0.00210 0.00667 D70 -3.14091 -0.00001 -0.00172 0.00022 -0.00149 3.14078 D71 -3.13712 -0.00001 -0.00031 -0.00021 -0.00051 -3.13764 D72 -0.00362 -0.00000 0.00008 0.00000 0.00009 -0.00353 D73 3.13881 0.00001 0.00232 -0.00046 0.00187 3.14069 D74 0.00420 0.00000 0.00378 -0.00109 0.00269 0.00689 D75 0.00144 -0.00000 0.00057 -0.00024 0.00032 0.00176 D76 -3.13318 -0.00001 0.00203 -0.00088 0.00115 -3.13203 D77 3.13673 0.00001 -0.00036 0.00042 0.00007 3.13680 D78 -0.00154 0.00001 -0.00037 0.00040 0.00003 -0.00151 D79 0.00311 0.00000 -0.00074 0.00021 -0.00053 0.00259 D80 -3.13516 -0.00000 -0.00075 0.00019 -0.00056 -3.13572 D81 0.00104 0.00000 -0.00052 0.00025 -0.00027 0.00077 D82 -3.14090 -0.00000 0.00007 -0.00022 -0.00014 -3.14105 D83 3.13550 0.00001 -0.00201 0.00090 -0.00111 3.13439 D84 -0.00645 0.00000 -0.00141 0.00043 -0.00098 -0.00743 D85 0.00387 0.00000 0.00079 -0.00046 0.00032 0.00420 D86 -3.13317 -0.00001 0.00020 -0.00051 -0.00032 -3.13349 D87 3.13755 0.00001 0.00238 -0.00051 0.00187 3.13942 D88 0.00050 -0.00001 0.00179 -0.00056 0.00123 0.00174 D89 -3.01837 -0.00002 -0.00360 -0.00023 -0.00384 -3.02221 D90 0.12356 -0.00001 -0.00495 0.00051 -0.00444 0.11912 D91 0.13144 -0.00002 -0.00526 -0.00019 -0.00545 0.12599 D92 -3.00982 -0.00001 -0.00660 0.00055 -0.00605 -3.01587 D93 3.14112 0.00000 0.00011 0.00015 0.00026 3.14138 D94 -0.00037 0.00000 0.00079 -0.00021 0.00058 0.00021 D95 -0.00382 0.00001 0.00012 0.00018 0.00030 -0.00352 D96 3.13788 0.00000 0.00079 -0.00018 0.00062 3.13849 D97 3.14008 -0.00001 0.00050 -0.00038 0.00012 3.14020 D98 -0.00161 -0.00000 -0.00019 -0.00002 -0.00020 -0.00182 D99 -0.00116 0.00000 -0.00009 0.00009 -0.00000 -0.00117 D100 3.14033 0.00000 -0.00077 0.00045 -0.00032 3.14000 D101 -3.13636 0.00001 -0.00171 0.00064 -0.00107 -3.13743 D102 0.01521 0.00000 -0.00171 0.00050 -0.00121 0.01401 D103 0.00490 -0.00000 -0.00037 -0.00010 -0.00047 0.00443 D104 -3.12671 -0.00001 -0.00037 -0.00024 -0.00060 -3.12731 D105 3.13737 -0.00001 0.00164 -0.00063 0.00101 3.13838 D106 -0.00191 -0.00000 0.00117 -0.00040 0.00077 -0.00114 D107 -0.00390 0.00000 0.00034 0.00009 0.00042 -0.00348 D108 3.14000 0.00001 -0.00013 0.00032 0.00019 3.14019 D109 -0.00272 0.00000 0.00008 0.00008 0.00016 -0.00256 D110 -3.13943 -0.00000 0.00021 -0.00010 0.00011 -3.13932 D111 3.12901 0.00001 0.00008 0.00021 0.00029 3.12931 D112 -0.00769 0.00000 0.00020 0.00004 0.00024 -0.00745 D113 0.00074 -0.00000 -0.00002 -0.00005 -0.00007 0.00067 D114 -3.13976 0.00000 -0.00033 0.00012 -0.00021 -3.13997 D115 3.13998 -0.00000 0.00046 -0.00029 0.00017 3.14015 D116 -0.00052 -0.00000 0.00015 -0.00012 0.00003 -0.00049 D117 -0.00052 0.00000 0.00024 -0.00004 0.00020 -0.00032 D118 -3.13997 -0.00000 0.00050 -0.00023 0.00027 -3.13971 D119 3.13622 0.00000 0.00012 0.00013 0.00025 3.13647 D120 -0.00323 0.00000 0.00038 -0.00006 0.00032 -0.00291 D121 0.00151 -0.00000 -0.00028 0.00003 -0.00025 0.00126 D122 3.14095 0.00000 -0.00053 0.00022 -0.00031 3.14064 D123 -3.14117 -0.00000 0.00003 -0.00014 -0.00010 -3.14128 D124 -0.00172 -0.00000 -0.00022 0.00005 -0.00017 -0.00189 Item Value Threshold Converged? Maximum Force 0.000276 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.072142 0.000006 NO RMS Displacement 0.016466 0.000004 NO Predicted change in Energy=-2.483190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734090 -1.601353 2.606617 2 9 0 -3.548742 -0.922710 1.745443 3 9 0 -6.930928 -0.944449 -1.480313 4 8 0 -0.780073 0.285835 -1.227849 5 7 0 -2.151667 1.987922 0.787921 6 7 0 1.554739 -1.054390 0.246610 7 7 0 -1.937683 2.720426 -0.325444 8 7 0 -3.759369 3.467115 0.770435 9 7 0 8.626666 0.834134 -1.739019 10 6 0 -1.498432 -0.198186 -0.122067 11 6 0 -0.869557 -1.562178 0.273550 12 6 0 -1.355509 0.809137 1.038699 13 6 0 -2.967130 -0.400840 -0.483539 14 6 0 -0.775532 -2.490710 -0.933587 15 6 0 0.484119 -1.384549 0.893848 16 6 0 -3.926784 -0.756301 0.456558 17 6 0 -3.410085 -0.237879 -1.792758 18 6 0 2.646007 -0.947757 1.075938 19 6 0 -5.260880 -0.944970 0.157502 20 6 0 -4.740277 -0.417641 -2.146301 21 6 0 -3.247284 2.436439 1.415539 22 6 0 2.386328 -1.206726 2.394381 23 6 0 -5.643039 -0.767954 -1.160181 24 6 0 3.938881 -0.572639 0.494368 25 6 0 -2.926815 3.594710 -0.286373 26 6 0 5.117179 -0.581317 1.247095 27 6 0 3.998959 -0.195477 -0.850273 28 6 0 6.322741 -0.219081 0.678211 29 6 0 5.200413 0.167705 -1.429468 30 6 0 6.371383 0.158783 -0.667168 31 6 0 7.615682 0.531646 -1.259573 32 1 0 -1.531106 -1.996614 1.024526 33 1 0 -0.307971 1.096888 1.109751 34 1 0 -1.677431 0.386585 1.985847 35 1 0 -0.092619 -2.068061 -1.665952 36 1 0 -1.753624 -2.620562 -1.394162 37 1 0 -0.402309 -3.466738 -0.628504 38 1 0 -0.999486 1.228010 -1.317855 39 1 0 -2.680833 0.029486 -2.542794 40 1 0 -5.971496 -1.215704 0.922661 41 1 0 -5.078191 -0.290371 -3.163614 42 1 0 -3.621926 1.989168 2.321057 43 1 0 3.060125 -1.184219 3.233179 44 1 0 -3.042783 4.350065 -1.045125 45 1 0 5.097412 -0.882068 2.285243 46 1 0 3.086725 -0.191426 -1.428385 47 1 0 7.229732 -0.230030 1.264984 48 1 0 5.239981 0.459663 -2.468881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.420953 0.000000 3 F 8.711315 4.673880 0.000000 4 O 4.534016 4.238700 6.277766 0.000000 5 N 4.951580 3.367558 6.048554 2.973500 0.000000 6 N 2.557785 5.320654 8.660305 3.069460 4.825570 7 N 5.866271 4.489603 6.300597 2.842821 1.349791 8 N 7.017985 4.501730 5.881033 4.794777 2.184725 9 N 9.333215 12.785482 15.661066 9.436560 11.130549 10 C 3.794568 2.866410 5.649226 1.404660 2.456392 11 C 2.831328 3.123047 6.340177 2.382722 3.809409 12 C 3.554610 2.882543 6.364415 2.396292 1.444400 13 C 4.968836 2.361987 4.123197 2.410133 2.826265 14 C 3.950058 4.162514 6.370143 2.792099 4.991541 15 C 1.744439 4.147587 7.798285 2.981605 4.281606 16 C 5.201982 1.353452 3.579350 3.718208 3.285057 17 C 6.195784 3.606534 3.604608 2.740504 3.632865 18 C 2.534875 6.230873 9.912220 4.308968 5.631949 19 C 6.509121 2.335266 2.339124 4.848887 4.320473 20 C 7.345754 4.101283 2.349471 4.125730 4.593179 21 C 5.794288 3.388746 5.778026 4.207104 1.339943 22 C 1.711919 5.977194 10.094221 5.037300 5.777533 23 C 7.453260 3.585063 1.338765 4.976293 4.855886 24 C 3.973730 7.599489 11.053974 5.096228 6.613428 25 C 6.983602 4.992210 6.169471 4.055063 2.082482 26 C 4.701090 8.686950 12.358297 6.454060 7.723209 27 C 4.958422 8.014637 10.973620 4.818026 6.729124 28 C 6.071445 9.953906 13.447866 7.371429 8.757767 29 C 6.274359 9.371061 12.182319 5.985049 7.891963 30 C 6.752394 10.266411 13.372725 7.174526 8.837727 31 C 8.176394 11.652881 14.622976 8.399412 10.085340 32 H 2.791120 2.396632 6.044779 3.293451 4.039505 33 H 3.256839 3.871108 7.398584 2.518941 2.072856 34 H 3.186328 2.296487 6.433128 3.338150 2.055287 35 H 4.376769 4.989412 6.932491 2.491055 5.168382 36 H 4.820139 3.995281 5.442540 3.069627 5.114494 37 H 3.903469 4.691242 7.050560 3.818865 5.900833 38 H 5.139266 4.528587 6.318858 0.971563 2.517793 39 H 6.390443 4.477602 4.487842 2.325442 3.899891 40 H 6.924544 2.575374 2.601610 5.816372 4.987230 41 H 8.294386 5.180531 2.587267 4.749002 5.419390 42 H 5.652280 2.969128 5.831467 4.855121 2.124186 43 H 2.444794 6.779297 11.049689 6.067038 6.573016 44 H 7.938474 5.987105 6.583231 4.655235 3.119915 45 H 4.433873 8.663083 12.604136 6.946268 7.939015 46 H 4.878937 7.391710 10.046049 3.901297 6.091167 47 H 6.773026 10.811390 14.441999 8.404601 9.651817 48 H 7.093062 9.844447 12.291453 6.149100 8.220633 6 7 8 9 10 6 N 0.000000 7 N 5.174311 0.000000 8 N 6.997010 2.253228 0.000000 9 N 7.584286 10.824129 12.909059 0.000000 10 C 3.192313 2.958479 4.398048 10.305233 0.000000 11 C 2.477051 4.454256 5.821658 9.998549 1.553214 12 C 3.545375 2.419265 3.593794 10.361475 1.543536 13 C 4.626829 3.290450 4.142605 11.726786 1.526043 14 C 2.980947 5.373674 6.877693 10.005231 2.537089 15 C 1.293889 4.919616 6.446787 8.840567 2.523896 16 C 5.493636 4.081137 4.238371 12.842864 2.557967 17 C 5.429105 3.615598 4.518732 12.084514 2.539134 18 C 1.374780 6.035699 7.785453 6.845977 4.378749 19 C 6.817079 4.971117 4.700714 14.128904 3.846019 20 C 6.764518 4.584487 4.955892 13.431604 3.828217 21 C 6.050761 2.196981 1.319349 12.389887 3.516243 22 C 2.308174 6.443373 7.889967 7.758345 4.737196 23 C 7.339558 5.157058 5.021086 14.371020 4.310462 24 C 2.444913 6.786043 8.698211 5.379810 5.484941 25 C 6.479393 1.320712 1.351396 11.967200 4.056271 26 C 3.730382 7.946413 9.767811 4.820464 6.766661 27 C 2.813378 6.634882 8.731147 4.823447 5.545412 28 C 4.859821 8.825114 10.735245 3.501476 7.862037 29 C 4.194483 7.660788 9.798131 3.504163 6.835034 30 C 5.050430 8.701688 10.753785 2.586748 7.896742 31 C 6.443534 9.845311 11.921816 1.159076 9.213774 32 H 3.318942 4.923230 5.906103 10.900947 2.133094 33 H 2.973667 2.711388 4.200626 9.381485 2.147507 34 H 3.943130 3.294937 3.911695 10.965826 2.194835 35 H 2.720149 5.303851 7.072426 9.189886 2.802913 36 H 4.011271 5.449972 6.765228 10.945514 2.747955 37 H 3.227272 6.382024 7.829764 10.062461 3.484451 38 H 3.765762 2.022968 4.122075 9.643408 1.926886 39 H 5.186100 3.565118 4.894693 11.364552 2.703669 40 H 7.558259 5.772567 5.181262 14.979743 4.704796 41 H 7.497274 5.194507 5.597744 13.824511 4.698317 42 H 6.353301 3.221084 2.146543 12.955552 3.906737 43 H 3.347034 7.272423 8.614262 7.731939 5.745466 44 H 7.212068 2.096404 2.142278 12.207346 4.891180 45 H 4.090996 8.323834 9.982615 5.621003 7.054643 46 H 2.428435 5.911010 8.067759 5.642625 4.767617 47 H 5.824277 9.760951 11.604905 3.479642 8.837747 48 H 4.821541 7.824592 10.026278 3.484618 7.165648 11 12 13 14 15 11 C 0.000000 12 C 2.538649 0.000000 13 C 2.514300 2.525585 0.000000 14 C 1.525842 3.887838 3.061568 0.000000 15 C 1.499586 2.866613 3.843956 2.479886 0.000000 16 C 3.166950 3.066095 1.389630 3.856303 4.476828 17 C 3.532376 3.651667 1.391696 3.571315 4.868010 18 C 3.657940 4.370377 5.851358 4.257444 2.213076 19 C 4.436004 4.370963 2.443010 4.868073 5.808652 20 C 4.706179 4.806856 2.430866 4.635460 6.121416 21 C 4.790268 2.523674 3.425659 5.992057 5.366142 22 C 3.901930 4.461269 6.131182 4.766692 2.429325 23 C 5.047030 5.070030 2.784439 5.168351 6.491632 24 C 4.914165 5.498742 6.977020 5.286184 3.571297 25 C 5.580263 3.461826 4.000616 6.486852 6.149831 26 C 6.144175 6.623631 8.269446 6.566979 4.715423 27 C 5.180086 5.766090 6.978758 5.298189 4.099994 28 C 7.327810 7.755173 9.363995 7.625200 5.957711 29 C 6.537377 7.034444 8.241771 6.559343 5.481853 30 C 7.501857 7.939635 9.357068 7.626873 6.283194 31 C 8.873209 9.265059 10.652120 8.924874 7.692088 32 H 1.091030 2.811276 2.623532 2.156208 2.110173 33 H 2.843456 1.088662 3.442803 4.155082 2.613723 34 H 2.717039 1.085943 2.895036 4.197064 3.000280 35 H 2.149702 4.145877 3.527114 1.086904 2.711529 36 H 2.164028 4.223760 2.688679 1.088878 3.430774 37 H 2.158558 4.687352 3.999882 1.088578 2.727420 38 H 3.214747 2.419826 2.687166 3.745223 3.730707 39 H 3.707548 3.897619 2.123129 3.545575 4.881283 40 H 5.154724 5.041902 3.415789 5.662980 6.457887 41 H 5.580698 5.720727 3.413441 5.322347 6.971335 42 H 4.937599 2.858944 3.742547 6.226072 5.502590 43 H 4.934030 5.318555 7.124288 5.812153 3.485456 44 H 6.435561 4.441553 4.784580 7.207571 7.006030 45 H 6.333575 6.786327 8.540174 6.887675 4.844681 46 H 4.519702 5.178907 6.130722 4.522009 3.686444 47 H 8.267771 8.650864 10.347102 8.603991 6.853755 48 H 6.995372 7.478352 8.487563 6.873735 6.109607 16 17 18 19 20 16 C 0.000000 17 C 2.365409 0.000000 18 C 6.604686 6.738664 0.000000 19 C 1.380160 2.780096 7.960049 0.000000 20 C 2.747970 1.388063 8.075954 2.420044 0.000000 21 C 3.402198 4.179910 6.804337 4.131725 4.802240 22 C 6.619172 7.215899 1.368499 7.971946 8.486987 23 C 2.357861 2.380592 8.587248 1.383354 1.382075 24 C 7.867900 7.703915 1.466444 9.213452 9.073309 25 C 4.525835 4.146262 7.317530 5.123825 4.779847 26 C 9.080135 9.059409 2.504050 10.441435 10.426475 27 C 8.052313 7.468869 2.471172 9.344622 8.837607 28 C 10.265987 10.041610 3.769287 11.618017 11.419617 29 C 9.365714 8.627696 3.747840 10.639321 9.983676 30 C 10.399634 9.854004 4.259257 11.713577 11.224486 31 C 11.740206 11.065441 5.686907 13.038187 12.424055 32 H 2.756853 3.815862 4.307089 3.971007 4.779758 33 H 4.117861 4.453007 3.592729 5.441256 5.704473 34 H 2.950340 4.203558 4.615249 4.237568 5.206002 35 H 4.574559 3.790939 4.033995 5.594393 4.955335 36 H 3.409290 2.929150 5.315677 4.185225 3.786643 37 H 4.576654 4.563742 4.306114 5.530175 5.515313 38 H 3.956653 2.861005 4.873789 5.005796 4.169893 39 H 3.341552 1.079744 6.513482 3.859768 2.144397 40 H 2.146893 3.858817 8.623030 1.078768 3.401666 41 H 3.827332 2.159764 8.835677 3.389939 1.079494 42 H 3.332700 4.682743 7.032982 3.997036 5.196222 43 H 7.530580 8.247376 2.209321 8.874466 9.506457 44 H 5.395506 4.662950 8.057801 5.865464 5.179295 45 H 9.208475 9.456351 2.734249 10.574755 10.799740 46 H 7.284326 6.507185 2.652904 8.530262 7.863113 47 H 11.198142 11.070482 4.643427 12.559978 12.448020 48 H 9.698781 8.704444 4.612513 10.915080 10.023935 21 22 23 24 25 21 C 0.000000 22 C 6.779998 0.000000 23 C 4.758372 8.791938 0.000000 24 C 7.845003 2.534272 9.725681 0.000000 25 C 2.083458 7.646550 5.212893 8.069334 0.000000 26 C 8.893789 3.027367 11.027788 1.398235 9.192202 27 C 8.035479 3.761779 9.663948 1.397827 7.915166 28 C 9.958957 4.406362 12.118615 2.416938 10.051354 29 C 9.198087 4.942666 10.887075 2.416758 8.893979 30 C 10.101690 5.207529 12.060192 2.793065 9.920034 31 C 11.348502 6.612069 13.322632 4.220737 11.021512 32 H 4.769708 4.224537 4.815656 5.677105 5.910107 33 H 3.244606 3.770432 6.090417 4.604538 3.878998 34 H 2.644162 4.384026 5.191965 5.889616 4.125047 35 H 6.303810 4.834603 5.723044 4.812096 6.480963 36 H 5.974839 5.787158 4.314446 6.337598 6.421307 37 H 6.864365 4.692759 5.918730 5.336907 7.506946 38 H 3.739564 5.583222 5.056809 5.560032 3.221774 39 H 4.667192 7.181924 3.364847 7.308045 4.226436 40 H 4.582838 8.486417 2.155596 9.940449 5.819960 41 H 5.635277 9.351474 2.135622 9.734891 5.291577 42 H 1.077205 6.805750 4.879102 8.189350 3.140006 43 H 7.496425 1.076146 9.758070 2.940634 8.430235 44 H 3.123884 8.496080 5.741837 8.680247 1.076900 45 H 9.022351 2.732634 11.280126 2.155266 9.541644 46 H 7.423829 4.016830 8.752891 2.137398 7.197338 47 H 10.812058 5.068336 13.110264 3.397195 10.963157 48 H 9.540966 5.879754 11.029953 3.396963 9.016009 26 27 28 29 30 26 C 0.000000 27 C 2.407954 0.000000 28 C 1.381384 2.781507 0.000000 29 C 2.780639 1.382338 2.418994 0.000000 30 C 2.405240 2.405706 1.398282 1.397266 0.000000 31 C 3.710065 3.711727 2.447507 2.448437 1.427673 32 H 6.800904 6.110694 8.059929 7.484631 8.364024 33 H 5.680448 4.905257 6.773798 6.136229 6.975045 34 H 6.902849 6.372109 8.128929 7.682254 8.477841 35 H 6.151281 4.573064 7.076063 5.750718 6.909394 36 H 7.638240 6.266504 8.676953 7.492283 8.617948 37 H 6.504481 5.488305 7.581627 6.726158 7.683020 38 H 6.875044 5.218179 7.726147 6.290902 7.476385 39 H 8.691682 6.894552 9.565615 7.960693 9.245393 40 H 11.111545 10.178120 12.336988 11.500342 12.520520 41 H 11.112362 9.367775 12.031041 10.433925 11.727179 42 H 9.172391 8.538612 10.318513 9.757962 10.589902 43 H 2.922241 4.305067 4.254882 5.305545 5.289687 44 H 9.806008 8.383677 10.562198 9.251493 10.311945 45 H 1.081015 3.392560 2.126861 3.861568 3.379808 46 H 3.381265 1.080000 3.861386 2.143980 3.389849 47 H 2.141635 3.861788 1.080304 3.396529 2.149687 48 H 3.860984 2.142250 3.396652 1.080363 2.148666 31 32 33 34 35 31 C 0.000000 32 H 9.760785 0.000000 33 H 8.289600 3.327623 0.000000 34 H 9.844579 2.573944 1.774118 0.000000 35 H 8.145031 3.051724 4.215188 4.676810 0.000000 36 H 9.886275 2.507764 4.709451 4.524732 1.771458 37 H 8.981842 2.483538 4.884375 4.827926 1.768758 38 H 8.643462 4.020891 2.527579 3.475925 3.436228 39 H 10.388312 4.260602 4.484518 4.652195 3.444910 40 H 13.871798 4.509685 6.120343 4.704964 6.479863 41 H 12.862173 5.747486 6.552949 6.208090 5.500827 42 H 11.883985 4.683906 3.639467 2.541987 6.694277 43 H 6.624357 5.159218 4.588732 5.144677 5.892576 44 H 11.323832 6.844630 4.765066 5.173021 7.090926 45 H 4.572307 6.838776 5.875049 6.899102 6.629853 46 H 4.589420 5.531712 4.430107 5.889674 3.699518 47 H 2.665051 8.940410 7.655180 8.957534 8.098493 48 H 2.666751 8.005299 6.632680 8.228034 5.955730 36 37 38 39 40 36 H 0.000000 37 H 1.768700 0.000000 38 H 3.922506 4.782519 0.000000 39 H 3.033451 4.591270 2.400804 0.000000 40 H 5.013156 6.203960 5.975997 4.938455 0.000000 41 H 4.428712 6.195157 4.727382 2.497009 4.283909 42 H 6.208302 6.988044 4.549531 5.327574 4.212742 43 H 6.829901 5.666651 6.558292 8.233683 9.322535 44 H 7.097422 8.261241 3.741213 4.587093 6.589942 45 H 7.968505 6.739241 7.389648 9.200106 11.157448 46 H 5.415797 4.851890 4.327139 5.878387 9.414241 47 H 9.668837 8.503507 8.747398 10.620067 13.242400 48 H 7.717080 7.116112 6.391101 7.932831 11.832440 41 42 43 44 45 41 H 0.000000 42 H 6.115441 0.000000 43 H 10.389904 7.453332 0.000000 44 H 5.492225 4.152159 9.283193 0.000000 45 H 11.557813 9.179985 2.267248 10.233735 0.000000 46 H 8.347854 7.988698 4.766185 7.638252 4.279121 47 H 13.080562 11.126483 4.708492 11.482093 2.452116 48 H 10.368698 10.189028 6.321994 9.261020 4.941889 46 47 48 46 H 0.000000 47 H 4.941684 0.000000 48 H 2.478520 4.286786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889735 0.0625756 0.0605461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0779632297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.0381200230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000368 -0.002232 -0.001000 Rot= 1.000000 0.000421 -0.000031 0.000029 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1641 1483. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3645 237. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54901243 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004226 -0.000034226 0.000259558 2 9 -0.000040433 0.000070334 0.000149162 3 9 0.000369568 0.000055178 0.000086847 4 8 -0.000141172 -0.000055107 0.000074907 5 7 0.000145653 -0.000403247 0.000030503 6 7 -0.000311575 -0.000141690 0.000195474 7 7 -0.000138480 0.000087661 0.000011545 8 7 0.000345865 -0.000348273 0.000061162 9 7 -0.000025930 0.000002582 -0.000015223 10 6 0.000202261 0.000375975 -0.000370204 11 6 0.000055382 -0.000195388 0.000207403 12 6 -0.000097078 0.000136062 -0.000016620 13 6 -0.000077979 -0.000098712 0.000371767 14 6 -0.000046920 -0.000083945 -0.000179496 15 6 0.000080098 0.000134991 -0.000389714 16 6 -0.000048455 0.000032263 -0.000158091 17 6 -0.000257866 0.000006590 -0.000322986 18 6 0.000104611 -0.000015761 0.000158715 19 6 0.000256257 0.000032302 0.000104667 20 6 0.000285153 0.000028185 0.000058085 21 6 -0.000444037 0.000179885 0.000114499 22 6 0.000032258 0.000057920 -0.000107987 23 6 -0.000637995 -0.000088054 -0.000201946 24 6 0.000114839 -0.000056120 0.000186719 25 6 0.000015598 0.000219467 -0.000146977 26 6 0.000067263 0.000023342 0.000005115 27 6 0.000082687 0.000129839 -0.000426475 28 6 -0.000100004 -0.000063738 0.000162980 29 6 -0.000180610 -0.000060130 0.000121779 30 6 0.000068885 0.000070658 -0.000207950 31 6 -0.000039340 -0.000018858 0.000106313 32 1 0.000107222 -0.000049802 -0.000050183 33 1 0.000027910 0.000012442 0.000044583 34 1 -0.000003443 -0.000057608 -0.000104310 35 1 0.000009533 0.000000810 0.000037277 36 1 0.000038853 -0.000002877 0.000019586 37 1 -0.000021351 0.000022071 0.000000988 38 1 0.000078483 0.000047272 0.000002232 39 1 0.000038313 0.000024879 0.000080689 40 1 -0.000032600 -0.000006638 0.000008113 41 1 -0.000055015 0.000000139 -0.000031515 42 1 0.000024579 0.000030058 0.000055381 43 1 0.000061503 -0.000017728 -0.000000375 44 1 0.000017137 -0.000010136 -0.000021033 45 1 -0.000000223 0.000001140 0.000018546 46 1 0.000044624 0.000004982 0.000045619 47 1 0.000024022 0.000001427 0.000021394 48 1 0.000006174 0.000019588 -0.000050526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637995 RMS 0.000152992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383627 RMS 0.000077809 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= 7.16D-08 DEPred=-2.48D-06 R=-2.88D-02 Trust test=-2.88D-02 RLast= 4.64D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00415 0.00443 0.00571 0.00782 Eigenvalues --- 0.01102 0.01177 0.01316 0.01474 0.01690 Eigenvalues --- 0.01723 0.01750 0.01794 0.01844 0.02016 Eigenvalues --- 0.02107 0.02120 0.02150 0.02181 0.02189 Eigenvalues --- 0.02209 0.02224 0.02225 0.02229 0.02239 Eigenvalues --- 0.02257 0.02261 0.02284 0.02287 0.02313 Eigenvalues --- 0.02319 0.02331 0.02365 0.02420 0.02527 Eigenvalues --- 0.02586 0.02662 0.03081 0.03998 0.04784 Eigenvalues --- 0.04808 0.05474 0.05672 0.05701 0.05789 Eigenvalues --- 0.05921 0.06488 0.07747 0.09172 0.12724 Eigenvalues --- 0.14613 0.15633 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.16076 0.16288 0.16514 Eigenvalues --- 0.16782 0.17774 0.18540 0.21937 0.22285 Eigenvalues --- 0.22396 0.22511 0.23321 0.23644 0.23936 Eigenvalues --- 0.23984 0.24267 0.24671 0.24888 0.24983 Eigenvalues --- 0.24998 0.25000 0.25042 0.25078 0.25930 Eigenvalues --- 0.26934 0.28108 0.29125 0.29824 0.30153 Eigenvalues --- 0.30723 0.32183 0.33240 0.33989 0.34648 Eigenvalues --- 0.34937 0.34972 0.35091 0.35190 0.35571 Eigenvalues --- 0.35815 0.35931 0.35939 0.36015 0.36037 Eigenvalues --- 0.36090 0.36148 0.36327 0.36360 0.36445 Eigenvalues --- 0.36937 0.39385 0.41447 0.42174 0.42884 Eigenvalues --- 0.43450 0.43943 0.45530 0.46043 0.46525 Eigenvalues --- 0.47316 0.47607 0.47952 0.48001 0.48387 Eigenvalues --- 0.48537 0.48827 0.49312 0.51843 0.52981 Eigenvalues --- 0.53325 0.54008 0.56409 0.58227 0.61834 Eigenvalues --- 0.63192 0.67929 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.93685183D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47397 0.39016 0.05143 0.61942 -0.43102 RFO-DIIS coefs: -0.17555 0.07158 Iteration 1 RMS(Cart)= 0.00797050 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29651 0.00027 0.00016 0.00034 0.00051 3.29702 R2 3.23506 0.00009 -0.00001 0.00020 0.00019 3.23525 R3 2.55765 0.00012 0.00012 0.00012 0.00025 2.55790 R4 2.52990 -0.00038 -0.00015 -0.00032 -0.00047 2.52943 R5 2.65442 -0.00009 -0.00033 0.00017 -0.00016 2.65426 R6 1.83599 0.00003 -0.00008 0.00005 -0.00003 1.83596 R7 2.55073 0.00013 -0.00032 0.00037 0.00005 2.55079 R8 2.72952 -0.00019 -0.00027 -0.00017 -0.00044 2.72908 R9 2.53213 0.00023 0.00020 0.00007 0.00027 2.53240 R10 2.44510 -0.00025 -0.00009 -0.00017 -0.00027 2.44483 R11 2.59796 0.00015 -0.00009 0.00018 0.00008 2.59804 R12 2.49578 -0.00009 0.00008 -0.00012 -0.00004 2.49575 R13 2.49321 -0.00021 -0.00031 0.00003 -0.00028 2.49293 R14 2.55377 0.00002 -0.00002 0.00003 0.00001 2.55378 R15 2.19034 -0.00002 -0.00000 -0.00002 -0.00002 2.19031 R16 2.93515 0.00036 -0.00024 0.00084 0.00060 2.93574 R17 2.91686 -0.00010 -0.00024 0.00012 -0.00012 2.91674 R18 2.88380 0.00015 0.00005 0.00016 0.00021 2.88401 R19 2.88342 0.00013 -0.00015 0.00028 0.00013 2.88355 R20 2.83381 0.00006 -0.00013 0.00019 0.00007 2.83387 R21 2.06175 -0.00008 0.00012 -0.00000 0.00012 2.06187 R22 2.05727 0.00003 -0.00000 0.00005 0.00004 2.05732 R23 2.05213 -0.00007 -0.00007 -0.00011 -0.00018 2.05196 R24 2.62602 -0.00003 -0.00007 -0.00006 -0.00013 2.62589 R25 2.62992 0.00023 0.00008 0.00018 0.00026 2.63018 R26 2.05395 -0.00002 0.00007 -0.00008 -0.00001 2.05394 R27 2.05768 -0.00004 0.00001 -0.00004 -0.00003 2.05765 R28 2.05711 -0.00003 0.00002 -0.00003 -0.00001 2.05710 R29 2.60812 -0.00007 0.00001 -0.00007 -0.00006 2.60806 R30 2.62306 -0.00012 -0.00010 -0.00009 -0.00019 2.62287 R31 2.04042 -0.00002 0.00001 -0.00001 0.00000 2.04042 R32 2.58609 -0.00011 0.00002 -0.00011 -0.00010 2.58599 R33 2.77118 0.00008 -0.00009 0.00014 0.00005 2.77123 R34 2.61416 0.00015 -0.00007 0.00017 0.00011 2.61427 R35 2.03858 0.00003 -0.00001 0.00003 0.00003 2.03861 R36 2.61174 0.00009 0.00006 0.00008 0.00014 2.61189 R37 2.03995 0.00005 -0.00001 0.00006 0.00006 2.04000 R38 2.03562 0.00002 -0.00003 0.00005 0.00001 2.03564 R39 2.03362 0.00004 -0.00002 0.00006 0.00004 2.03366 R40 2.64228 -0.00000 -0.00007 -0.00001 -0.00008 2.64220 R41 2.64151 0.00029 -0.00012 0.00034 0.00022 2.64174 R42 2.03505 0.00001 -0.00008 0.00008 0.00001 2.03505 R43 2.61044 -0.00011 0.00007 -0.00014 -0.00007 2.61037 R44 2.04282 0.00002 0.00000 0.00005 0.00005 2.04287 R45 2.61224 -0.00017 0.00004 -0.00018 -0.00014 2.61210 R46 2.04090 -0.00006 0.00005 -0.00009 -0.00003 2.04087 R47 2.64237 0.00016 -0.00010 0.00018 0.00008 2.64245 R48 2.04148 0.00003 -0.00001 0.00005 0.00004 2.04152 R49 2.64045 0.00005 0.00000 0.00003 0.00003 2.64048 R50 2.04159 0.00005 -0.00002 0.00009 0.00007 2.04166 R51 2.69791 -0.00010 0.00004 -0.00010 -0.00006 2.69785 A1 1.55872 -0.00000 -0.00024 0.00014 -0.00010 1.55862 A2 1.86669 0.00009 -0.00084 0.00084 -0.00000 1.86669 A3 2.09291 -0.00005 -0.00033 0.00001 -0.00032 2.09259 A4 1.91168 -0.00006 0.00014 -0.00015 -0.00001 1.91167 A5 2.26862 0.00011 0.00014 0.00029 0.00042 2.26904 A6 1.95502 0.00014 -0.00013 0.00037 0.00024 1.95526 A7 1.78863 0.00011 -0.00069 0.00084 0.00014 1.78877 A8 1.78955 0.00029 -0.00085 0.00126 0.00041 1.78996 A9 1.87135 -0.00004 -0.00017 0.00070 0.00052 1.87188 A10 1.89629 0.00011 -0.00038 0.00061 0.00023 1.89652 A11 1.92995 0.00002 -0.00025 -0.00010 -0.00035 1.92960 A12 1.92204 -0.00006 -0.00016 -0.00057 -0.00074 1.92131 A13 1.91069 0.00012 -0.00003 -0.00030 -0.00033 1.91036 A14 1.93254 -0.00015 0.00096 -0.00030 0.00065 1.93320 A15 1.93675 -0.00002 -0.00009 0.00024 0.00015 1.93690 A16 1.94639 -0.00003 -0.00024 0.00010 -0.00014 1.94626 A17 1.85406 0.00005 -0.00020 0.00008 -0.00012 1.85395 A18 1.92166 0.00005 -0.00021 0.00027 0.00006 1.92171 A19 1.91729 -0.00002 0.00045 -0.00033 0.00012 1.91741 A20 1.88578 -0.00003 0.00032 -0.00040 -0.00008 1.88570 A21 1.92943 0.00001 -0.00013 0.00035 0.00022 1.92965 A22 1.90287 0.00002 0.00013 0.00003 0.00016 1.90303 A23 1.88135 0.00002 0.00035 -0.00002 0.00033 1.88168 A24 1.88670 0.00004 -0.00031 -0.00001 -0.00032 1.88638 A25 1.95467 -0.00009 0.00003 -0.00029 -0.00026 1.95442 A26 1.90834 0.00001 -0.00006 -0.00006 -0.00012 1.90822 A27 2.13928 0.00011 0.00051 0.00027 0.00079 2.14007 A28 2.11018 -0.00007 -0.00038 -0.00026 -0.00063 2.10954 A29 2.03372 -0.00003 -0.00014 -0.00001 -0.00015 2.03357 A30 1.91256 -0.00003 -0.00018 -0.00017 -0.00035 1.91221 A31 1.93034 0.00001 -0.00005 0.00016 0.00011 1.93046 A32 1.92306 -0.00002 0.00006 -0.00005 0.00001 1.92307 A33 1.90260 0.00002 0.00001 0.00013 0.00015 1.90275 A34 1.89871 0.00002 0.00010 0.00000 0.00010 1.89882 A35 1.89610 -0.00000 0.00006 -0.00007 -0.00001 1.89608 A36 1.98700 -0.00010 0.00022 -0.00036 -0.00014 1.98686 A37 2.11855 0.00007 -0.00005 0.00026 0.00020 2.11875 A38 2.17760 0.00003 -0.00017 0.00010 -0.00007 2.17752 A39 2.07464 0.00008 0.00009 0.00009 0.00019 2.07483 A40 2.04826 -0.00007 -0.00017 -0.00003 -0.00021 2.04806 A41 2.16026 -0.00001 0.00008 -0.00006 0.00002 2.16027 A42 2.12876 0.00003 0.00007 0.00005 0.00012 2.12887 A43 2.05726 -0.00010 -0.00022 -0.00034 -0.00056 2.05670 A44 2.09714 0.00007 0.00016 0.00029 0.00045 2.09759 A45 1.99970 -0.00003 -0.00002 -0.00009 -0.00010 1.99960 A46 2.07194 0.00007 -0.00014 0.00014 -0.00000 2.07193 A47 2.21153 -0.00004 0.00015 -0.00005 0.00010 2.21163 A48 2.04422 0.00009 0.00006 0.00017 0.00023 2.04445 A49 2.11456 -0.00003 -0.00002 -0.00003 -0.00005 2.11451 A50 2.12440 -0.00006 -0.00005 -0.00014 -0.00018 2.12421 A51 2.06810 0.00002 0.00006 0.00003 0.00009 2.06819 A52 2.12321 0.00003 0.00004 0.00012 0.00016 2.12337 A53 2.09188 -0.00005 -0.00010 -0.00015 -0.00025 2.09163 A54 1.92819 -0.00016 0.00044 -0.00069 -0.00024 1.92794 A55 2.14020 0.00008 -0.00054 0.00032 -0.00022 2.13997 A56 2.21480 0.00007 0.00010 0.00037 0.00047 2.21527 A57 1.92432 -0.00000 0.00016 -0.00007 0.00010 1.92441 A58 2.10887 0.00004 -0.00004 0.00020 0.00015 2.10902 A59 2.24999 -0.00004 -0.00012 -0.00013 -0.00025 2.24974 A60 2.06765 0.00005 0.00008 0.00010 0.00018 2.06782 A61 2.08423 0.00004 0.00005 0.00007 0.00012 2.08435 A62 2.13131 -0.00010 -0.00013 -0.00017 -0.00030 2.13101 A63 2.12689 -0.00008 0.00013 -0.00017 -0.00004 2.12685 A64 2.08106 0.00004 -0.00015 0.00007 -0.00008 2.08098 A65 2.07523 0.00004 0.00003 0.00010 0.00012 2.07535 A66 2.00648 -0.00018 0.00096 -0.00125 -0.00029 2.00619 A67 2.12249 0.00006 -0.00041 0.00052 0.00011 2.12260 A68 2.15420 0.00012 -0.00055 0.00073 0.00018 2.15438 A69 2.10844 -0.00003 0.00001 -0.00007 -0.00006 2.10838 A70 2.09822 0.00002 -0.00007 0.00004 -0.00004 2.09819 A71 2.07648 0.00001 0.00006 0.00004 0.00010 2.07658 A72 2.10749 -0.00005 -0.00007 -0.00009 -0.00015 2.10734 A73 2.07103 0.00001 -0.00015 0.00001 -0.00014 2.07089 A74 2.10466 0.00004 0.00021 0.00008 0.00029 2.10496 A75 2.09147 -0.00000 0.00002 0.00002 0.00004 2.09151 A76 2.10176 -0.00000 0.00010 -0.00002 0.00007 2.10184 A77 2.08994 0.00000 -0.00012 0.00001 -0.00011 2.08983 A78 2.09222 -0.00000 0.00010 0.00000 0.00010 2.09232 A79 2.10128 0.00000 0.00004 0.00002 0.00005 2.10133 A80 2.08969 -0.00000 -0.00013 -0.00002 -0.00015 2.08954 A81 2.09151 0.00004 -0.00009 0.00005 -0.00004 2.09146 A82 2.09456 -0.00006 -0.00001 -0.00007 -0.00007 2.09448 A83 2.09712 0.00002 0.00010 0.00002 0.00012 2.09724 A84 3.14012 0.00006 0.00035 0.00046 0.00081 3.14093 A85 3.14153 0.00001 -0.00003 0.00010 0.00007 3.14160 D1 0.00516 0.00001 -0.00017 0.00011 -0.00005 0.00511 D2 -3.12663 0.00001 0.00055 -0.00014 0.00041 -3.12622 D3 -0.00504 -0.00000 -0.00004 0.00024 0.00020 -0.00484 D4 3.13301 0.00001 -0.00026 0.00019 -0.00007 3.13294 D5 -2.87059 0.00010 0.00036 -0.00013 0.00023 -2.87036 D6 -0.79368 0.00006 -0.00014 -0.00009 -0.00022 -0.79390 D7 1.33064 -0.00003 0.00065 -0.00013 0.00051 1.33115 D8 3.02111 0.00005 -0.00002 0.00066 0.00064 3.02175 D9 0.01615 0.00001 0.00035 -0.00036 -0.00001 0.01614 D10 -1.01750 -0.00005 -0.00102 -0.00058 -0.00159 -1.01909 D11 1.05420 0.00001 -0.00140 -0.00036 -0.00176 1.05244 D12 3.12403 0.00004 -0.00120 -0.00043 -0.00163 3.12240 D13 1.95577 -0.00003 -0.00148 0.00064 -0.00084 1.95493 D14 -2.25572 0.00004 -0.00186 0.00086 -0.00101 -2.25673 D15 -0.18589 0.00007 -0.00166 0.00079 -0.00088 -0.18677 D16 -0.02281 -0.00001 -0.00035 0.00041 0.00006 -0.02275 D17 3.12141 0.00004 -0.00165 0.00123 -0.00042 3.12098 D18 -3.00971 -0.00004 0.00012 -0.00071 -0.00060 -3.01031 D19 0.13451 0.00002 -0.00119 0.00011 -0.00108 0.13342 D20 -0.00371 -0.00001 0.00032 -0.00044 -0.00011 -0.00382 D21 3.12770 -0.00001 -0.00042 -0.00017 -0.00060 3.12710 D22 -0.00033 0.00001 -0.00036 0.00064 0.00028 -0.00006 D23 -3.13610 0.00002 0.00049 0.00047 0.00096 -3.13514 D24 -0.00482 -0.00001 -0.00026 0.00022 -0.00004 -0.00485 D25 3.13055 0.00000 -0.00008 0.00016 0.00008 3.13063 D26 0.01832 0.00001 0.00016 -0.00023 -0.00007 0.01824 D27 -3.12604 -0.00005 0.00154 -0.00110 0.00043 -3.12560 D28 -0.00825 0.00000 0.00007 -0.00000 0.00007 -0.00818 D29 3.13970 -0.00001 -0.00011 0.00006 -0.00005 3.13965 D30 -0.90552 0.00000 0.00188 -0.00003 0.00185 -0.90367 D31 1.24377 0.00003 0.00137 0.00056 0.00194 1.24571 D32 -2.98879 0.00001 0.00151 0.00019 0.00170 -2.98709 D33 -2.96576 -0.00008 0.00253 -0.00085 0.00168 -2.96408 D34 -0.81646 -0.00004 0.00202 -0.00025 0.00176 -0.81470 D35 1.23416 -0.00007 0.00215 -0.00063 0.00152 1.23568 D36 1.18877 0.00007 0.00146 0.00009 0.00156 1.19032 D37 -2.94512 0.00010 0.00095 0.00069 0.00164 -2.94348 D38 -0.89450 0.00008 0.00109 0.00031 0.00140 -0.89310 D39 1.28721 0.00006 0.00280 -0.00015 0.00266 1.28987 D40 -0.79429 0.00001 0.00292 -0.00038 0.00253 -0.79176 D41 -2.89769 0.00002 0.00318 -0.00012 0.00305 -2.89463 D42 -2.95118 0.00004 0.00228 0.00073 0.00301 -2.94817 D43 1.25051 -0.00001 0.00239 0.00049 0.00288 1.25339 D44 -0.85289 0.00000 0.00265 0.00075 0.00340 -0.84949 D45 -0.83553 0.00005 0.00276 -0.00023 0.00253 -0.83299 D46 -2.91703 -0.00000 0.00287 -0.00047 0.00241 -2.91462 D47 1.26276 0.00001 0.00313 -0.00020 0.00293 1.26569 D48 -3.03724 0.00009 0.00653 0.00085 0.00738 -3.02986 D49 0.10719 0.00005 0.00727 0.00070 0.00797 0.11516 D50 1.18792 0.00005 0.00691 0.00024 0.00715 1.19507 D51 -1.95084 0.00002 0.00765 0.00009 0.00774 -1.94310 D52 -0.93442 0.00015 0.00651 0.00135 0.00787 -0.92656 D53 2.21000 0.00011 0.00726 0.00120 0.00846 2.21846 D54 1.12587 -0.00000 -0.00004 0.00113 0.00110 1.12697 D55 -0.97208 -0.00002 0.00009 0.00098 0.00107 -0.97101 D56 -3.06871 -0.00001 0.00001 0.00099 0.00101 -3.06771 D57 -1.03761 0.00001 0.00049 0.00064 0.00113 -1.03648 D58 -3.13556 -0.00000 0.00062 0.00049 0.00110 -3.13445 D59 1.05100 0.00000 0.00053 0.00051 0.00104 1.05204 D60 -3.11236 0.00003 -0.00006 0.00117 0.00112 -3.11124 D61 1.07288 0.00002 0.00007 0.00102 0.00109 1.07397 D62 -1.02375 0.00002 -0.00001 0.00103 0.00103 -1.02273 D63 1.85963 -0.00001 0.00517 -0.00105 0.00412 1.86376 D64 -1.27105 -0.00001 0.00597 -0.00133 0.00465 -1.26640 D65 -2.26567 -0.00001 0.00473 -0.00048 0.00426 -2.26142 D66 0.88683 -0.00001 0.00553 -0.00075 0.00478 0.89161 D67 -0.17174 -0.00003 0.00535 -0.00096 0.00439 -0.16735 D68 2.98076 -0.00003 0.00615 -0.00124 0.00491 2.98567 D69 0.00667 0.00005 0.00108 0.00011 0.00119 0.00786 D70 3.14078 -0.00001 0.00067 0.00002 0.00070 3.14147 D71 -3.13764 0.00009 0.00037 0.00025 0.00062 -3.13701 D72 -0.00353 0.00003 -0.00004 0.00017 0.00013 -0.00340 D73 3.14069 -0.00000 -0.00077 -0.00020 -0.00097 3.13972 D74 0.00689 0.00000 -0.00076 -0.00066 -0.00142 0.00547 D75 0.00176 -0.00004 -0.00007 -0.00034 -0.00041 0.00135 D76 -3.13203 -0.00003 -0.00006 -0.00080 -0.00087 -3.13290 D77 3.13680 -0.00006 -0.00026 0.00003 -0.00023 3.13657 D78 -0.00151 -0.00005 -0.00019 0.00005 -0.00014 -0.00164 D79 0.00259 0.00000 0.00015 0.00011 0.00026 0.00284 D80 -3.13572 0.00001 0.00022 0.00013 0.00035 -3.13537 D81 0.00077 0.00002 0.00006 0.00024 0.00030 0.00107 D82 -3.14105 0.00001 0.00017 -0.00012 0.00005 -3.14100 D83 3.13439 0.00002 0.00006 0.00070 0.00076 3.13515 D84 -0.00743 0.00001 0.00016 0.00035 0.00051 -0.00692 D85 0.00420 -0.00000 0.00023 -0.00054 -0.00031 0.00388 D86 -3.13349 -0.00001 0.00047 -0.00048 -0.00001 -3.13350 D87 3.13942 -0.00001 -0.00070 -0.00036 -0.00106 3.13836 D88 0.00174 -0.00002 -0.00046 -0.00030 -0.00076 0.00097 D89 -3.02221 -0.00002 0.00173 -0.00038 0.00134 -3.02086 D90 0.11912 -0.00001 0.00178 0.00011 0.00190 0.12101 D91 0.12599 -0.00001 0.00270 -0.00057 0.00212 0.12811 D92 -3.01587 0.00000 0.00275 -0.00008 0.00267 -3.01320 D93 3.14138 0.00000 -0.00024 0.00016 -0.00008 3.14130 D94 0.00021 -0.00002 -0.00015 -0.00023 -0.00038 -0.00017 D95 -0.00352 -0.00001 -0.00031 0.00013 -0.00017 -0.00369 D96 3.13849 -0.00003 -0.00022 -0.00025 -0.00048 3.13802 D97 3.14020 -0.00001 0.00014 -0.00033 -0.00019 3.14001 D98 -0.00182 0.00001 0.00005 0.00006 0.00012 -0.00170 D99 -0.00117 -0.00000 0.00003 0.00002 0.00006 -0.00111 D100 3.14000 0.00002 -0.00005 0.00041 0.00036 3.14036 D101 -3.13743 0.00001 0.00033 0.00039 0.00072 -3.13671 D102 0.01401 0.00001 0.00050 0.00024 0.00074 0.01474 D103 0.00443 -0.00000 0.00027 -0.00010 0.00017 0.00460 D104 -3.12731 -0.00001 0.00044 -0.00025 0.00019 -3.12713 D105 3.13838 -0.00001 -0.00031 -0.00038 -0.00069 3.13769 D106 -0.00114 -0.00001 -0.00029 -0.00022 -0.00051 -0.00165 D107 -0.00348 0.00000 -0.00026 0.00010 -0.00016 -0.00363 D108 3.14019 0.00001 -0.00024 0.00026 0.00002 3.14021 D109 -0.00256 0.00000 -0.00010 0.00006 -0.00004 -0.00259 D110 -3.13932 -0.00000 0.00001 -0.00009 -0.00008 -3.13940 D111 3.12931 0.00001 -0.00026 0.00021 -0.00006 3.12925 D112 -0.00745 0.00000 -0.00016 0.00006 -0.00010 -0.00755 D113 0.00067 -0.00000 0.00007 -0.00006 0.00001 0.00068 D114 -3.13997 0.00000 0.00005 0.00007 0.00013 -3.13985 D115 3.14015 -0.00001 0.00005 -0.00022 -0.00017 3.13998 D116 -0.00049 -0.00000 0.00003 -0.00009 -0.00006 -0.00055 D117 -0.00032 -0.00000 -0.00009 -0.00002 -0.00011 -0.00043 D118 -3.13971 -0.00001 -0.00003 -0.00017 -0.00020 -3.13991 D119 3.13647 0.00000 -0.00020 0.00013 -0.00007 3.13641 D120 -0.00291 -0.00000 -0.00013 -0.00003 -0.00016 -0.00307 D121 0.00126 0.00000 0.00011 0.00002 0.00012 0.00138 D122 3.14064 0.00001 0.00004 0.00017 0.00021 3.14085 D123 -3.14128 -0.00000 0.00013 -0.00012 0.00001 -3.14127 D124 -0.00189 0.00000 0.00006 0.00004 0.00010 -0.00179 Item Value Threshold Converged? Maximum Force 0.000384 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.043675 0.000006 NO RMS Displacement 0.007973 0.000004 NO Predicted change in Energy=-3.202680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733646 -1.610876 2.605475 2 9 0 -3.551954 -0.900157 1.749437 3 9 0 -6.931754 -0.940346 -1.478499 4 8 0 -0.779755 0.280722 -1.232127 5 7 0 -2.146379 1.986613 0.786362 6 7 0 1.553177 -1.057059 0.246660 7 7 0 -1.934443 2.719188 -0.327383 8 7 0 -3.752703 3.467069 0.772916 9 7 0 8.621009 0.849743 -1.735622 10 6 0 -1.497223 -0.200261 -0.124551 11 6 0 -0.870888 -1.565331 0.272615 12 6 0 -1.349982 0.807810 1.034940 13 6 0 -2.966858 -0.400636 -0.483946 14 6 0 -0.778261 -2.495419 -0.933520 15 6 0 0.482953 -1.389441 0.893132 16 6 0 -3.928271 -0.744486 0.458569 17 6 0 -3.408666 -0.247758 -1.794913 18 6 0 2.644772 -0.952038 1.075837 19 6 0 -5.262761 -0.931370 0.160308 20 6 0 -4.739071 -0.426555 -2.147745 21 6 0 -3.240215 2.435997 1.416766 22 6 0 2.385725 -1.214964 2.393568 23 6 0 -5.643732 -0.765210 -1.159189 24 6 0 3.936965 -0.573515 0.494896 25 6 0 -2.922659 3.594368 -0.285910 26 6 0 5.115838 -0.584985 1.246607 27 6 0 3.995481 -0.189506 -0.847999 28 6 0 6.320528 -0.218654 0.678589 29 6 0 5.196081 0.177775 -1.426193 30 6 0 6.367706 0.166203 -0.664904 31 6 0 7.611141 0.543533 -1.256216 32 1 0 -1.533450 -1.997630 1.024021 33 1 0 -0.301992 1.094962 1.101996 34 1 0 -1.668448 0.385717 1.983352 35 1 0 -0.093454 -2.075100 -1.665446 36 1 0 -1.756212 -2.623177 -1.394942 37 1 0 -0.407906 -3.472111 -0.627094 38 1 0 -0.997224 1.223254 -1.322949 39 1 0 -2.677849 0.011287 -2.546346 40 1 0 -5.974802 -1.192592 0.927469 41 1 0 -5.076104 -0.307201 -3.166339 42 1 0 -3.613110 1.988460 2.322883 43 1 0 3.060009 -1.194356 3.232048 44 1 0 -3.039824 4.349929 -1.044278 45 1 0 5.097150 -0.891171 2.283210 46 1 0 3.082645 -0.183383 -1.425110 47 1 0 7.228082 -0.231674 1.264489 48 1 0 5.234637 0.475149 -2.464145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427673 0.000000 3 F 8.711304 4.673782 0.000000 4 O 4.538250 4.239019 6.276846 0.000000 5 N 4.954356 3.352104 6.049504 2.975235 0.000000 6 N 2.557802 5.324032 8.659322 3.069046 4.820990 7 N 5.871099 4.475397 6.300030 2.845694 1.349819 8 N 7.019340 4.479572 5.882222 4.797022 2.184538 9 N 9.333288 12.782363 15.657553 9.431419 11.117083 10 C 3.797322 2.867683 5.649339 1.404574 2.456336 11 C 2.831756 3.132343 6.339645 2.383373 3.808822 12 C 3.557826 2.876863 6.366287 2.396366 1.444166 13 C 4.970204 2.362172 4.123206 2.409864 2.825921 14 C 3.948768 4.175702 6.370301 2.792155 4.991829 15 C 1.744706 4.153689 7.797705 2.983387 4.280482 16 C 5.205123 1.353583 3.579317 3.717883 3.277421 17 C 6.195180 3.606739 3.604434 2.739925 3.639885 18 C 2.535007 6.233445 9.911338 4.309731 5.628019 19 C 6.511333 2.335201 2.339083 4.848235 4.314905 20 C 7.344818 4.101411 2.349411 4.124897 4.599392 21 C 5.794979 3.367162 5.780114 4.209003 1.340087 22 C 1.712021 5.980806 10.093747 5.040139 5.776952 23 C 7.453778 3.585227 1.338518 4.975698 4.856869 24 C 3.973904 7.600294 11.052507 5.095074 6.606533 25 C 6.987363 4.973873 6.169177 4.058030 2.082607 26 C 4.701338 8.688083 12.357061 6.453804 7.717820 27 C 4.958461 8.013455 10.971132 4.813683 6.717817 28 C 6.071607 9.953745 13.446071 7.369819 8.750047 29 C 6.274309 9.368814 12.179381 5.979873 7.879024 30 C 6.752483 10.264785 13.370192 7.170848 8.826648 31 C 8.176434 11.650445 14.620092 8.395045 10.072924 32 H 2.791111 2.409363 6.043355 3.293805 4.038114 33 H 3.264131 3.868066 7.399674 2.517811 2.072784 34 H 3.184882 2.292549 6.437798 3.337679 2.055255 35 H 4.374971 5.000314 6.934332 2.491722 5.169466 36 H 4.819490 4.010062 5.442898 3.067998 5.114732 37 H 3.900877 4.706153 7.049491 3.819436 5.900662 38 H 5.143998 4.524939 6.318545 0.971549 2.520410 39 H 6.388347 4.477560 4.487941 2.324334 3.910412 40 H 6.927766 2.575139 2.601551 5.815756 4.978361 41 H 8.292563 5.180684 2.587105 4.748204 5.428510 42 H 5.650607 2.945622 5.834535 4.856167 2.124194 43 H 2.445004 6.782532 11.049394 6.070297 6.573160 44 H 7.942982 5.969131 6.581997 4.658502 3.120055 45 H 4.434185 8.665563 12.603468 6.947585 7.936681 46 H 4.878642 7.389817 10.043108 3.894967 6.078008 47 H 6.773341 10.811624 14.440470 8.403636 9.645203 48 H 7.093058 9.841236 12.288051 6.142360 8.205469 6 7 8 9 10 6 N 0.000000 7 N 5.172336 0.000000 8 N 6.992643 2.253011 0.000000 9 N 7.584167 10.811824 12.893872 0.000000 10 C 3.190116 2.958966 4.397948 10.299353 0.000000 11 C 2.476915 4.455137 5.820671 9.998086 1.553529 12 C 3.539415 2.418859 3.593520 10.348837 1.543472 13 C 4.625516 3.289938 4.142028 11.722150 1.526153 14 C 2.982836 5.375526 6.878263 10.008984 2.537536 15 C 1.293748 4.920801 6.445225 8.840376 2.524069 16 C 5.494441 4.073096 4.226918 12.839021 2.558555 17 C 5.426129 3.623499 4.529023 12.079781 2.538893 18 C 1.374824 6.034578 7.781257 6.845884 4.377467 19 C 6.817644 4.964082 4.690611 14.125367 3.846419 20 C 6.761886 4.590790 4.966235 13.427231 3.828068 21 C 6.045428 2.197110 1.319203 12.375072 3.516182 22 C 2.308090 6.445539 7.888489 7.758349 4.737914 23 C 7.338740 5.156719 5.022072 14.367436 4.310822 24 C 2.444970 6.781700 8.691065 5.379698 5.482101 25 C 6.477076 1.320694 1.351404 11.953699 4.056737 26 C 3.730322 7.943643 9.761893 4.820618 6.764663 27 C 2.813498 6.625370 8.719648 4.823218 5.540152 28 C 4.859744 8.819718 10.726763 3.501729 7.858918 29 C 4.194521 7.649218 9.784492 3.503915 6.829166 30 C 5.050446 8.692372 10.741775 2.586704 7.891982 31 C 6.443559 9.834346 11.908039 1.159064 9.208484 32 H 3.319072 4.922952 5.903480 10.901203 2.133323 33 H 2.967229 2.710375 4.200309 9.366544 2.147230 34 H 3.934028 3.294743 3.912033 10.950754 2.194525 35 H 2.721021 5.307057 7.074699 9.192470 2.803560 36 H 4.012436 5.450900 6.765847 10.948240 2.747998 37 H 3.231373 6.383754 7.829426 10.071175 3.484848 38 H 3.764047 2.026659 4.125533 9.634325 1.926799 39 H 5.181103 3.578991 4.910728 11.358894 2.702540 40 H 7.559917 5.762046 5.164693 14.976678 4.705335 41 H 7.493879 5.204684 5.613754 13.820144 4.698117 42 H 6.346370 3.221148 2.146664 12.939931 3.906073 43 H 3.346929 7.275296 8.613319 7.731805 5.746594 44 H 7.210944 2.096455 2.142389 12.194437 4.891804 45 H 4.090818 8.324252 9.979737 5.621332 7.054106 46 H 2.428455 5.899244 8.054756 5.642451 4.760979 47 H 5.824241 9.756716 11.597414 3.479996 8.835234 48 H 4.821750 7.810068 10.010117 3.484047 7.158758 11 12 13 14 15 11 C 0.000000 12 C 2.538203 0.000000 13 C 2.514356 2.526192 0.000000 14 C 1.525911 3.887547 3.062709 0.000000 15 C 1.499622 2.864903 3.843862 2.480021 0.000000 16 C 3.171112 3.064213 1.389562 3.863449 4.479253 17 C 3.528595 3.655198 1.391833 3.565530 4.865565 18 C 3.658027 4.365409 5.850415 4.258720 2.213179 19 C 4.438813 4.370305 2.442931 4.873751 5.810343 20 C 4.702955 4.810308 2.430975 4.630611 6.119119 21 C 4.788885 2.523839 3.425481 5.991989 5.363781 22 C 3.902145 4.460156 6.131342 4.766538 2.429463 23 C 5.046811 5.071971 2.784695 5.168884 6.491376 24 C 4.914119 5.491039 6.975011 5.288425 3.571347 25 C 5.580700 3.461627 4.000154 6.488709 6.150340 26 C 6.144155 6.617515 8.267936 6.568342 4.715476 27 C 5.179789 5.754482 6.975046 5.302184 4.099906 28 C 7.327675 7.747085 9.361631 7.627277 5.957688 29 C 6.537009 7.021756 8.237473 6.563647 5.481698 30 C 7.501627 7.928671 9.353509 7.630284 6.283138 31 C 8.872962 9.253159 10.648094 8.928685 7.692018 32 H 1.091092 2.811455 2.622787 2.156403 2.110192 33 H 2.844060 1.088685 3.442896 4.154635 2.613813 34 H 2.714648 1.085850 2.896856 4.195416 2.994711 35 H 2.149500 4.145132 3.529338 1.086896 2.710848 36 H 2.164158 4.223863 2.689845 1.088862 3.430925 37 H 2.158619 4.686960 4.000335 1.088571 2.728046 38 H 3.215275 2.420056 2.687081 3.745414 3.732039 39 H 3.700996 3.901704 2.122900 3.534574 4.876753 40 H 5.159234 5.040052 3.415701 5.671391 6.460846 41 H 5.576122 5.725206 3.413632 5.314624 6.968046 42 H 4.934857 2.859105 3.742153 6.224604 5.498375 43 H 4.934351 5.318268 7.124726 5.811801 3.485657 44 H 6.436520 4.441319 4.784053 7.210113 7.007416 45 H 6.333598 6.783083 8.539672 6.887773 4.844729 46 H 4.519123 5.165509 6.126130 4.527004 3.686084 47 H 8.267756 8.643865 10.345162 8.605656 6.853838 48 H 6.995059 7.464011 8.482494 6.879101 6.109542 16 17 18 19 20 16 C 0.000000 17 C 2.365356 0.000000 18 C 6.605224 6.736566 0.000000 19 C 1.380126 2.779907 7.960382 0.000000 20 C 2.747972 1.387961 8.073955 2.419958 0.000000 21 C 3.392202 4.188770 6.799124 4.124141 4.811082 22 C 6.620582 7.214834 1.368448 7.972905 8.485743 23 C 2.358046 2.380635 8.586591 1.383410 1.382151 24 C 7.867177 7.701145 1.466470 9.212760 9.070763 25 C 4.515657 4.156347 7.315767 5.114440 4.788904 26 C 9.079777 9.057137 2.504009 10.441041 10.424296 27 C 8.049904 7.464678 2.471237 9.342488 8.833907 28 C 10.264637 10.038738 3.769196 11.616761 11.416922 29 C 9.362515 8.623149 3.747775 10.636473 9.979634 30 C 10.397051 9.850164 4.259211 11.711251 11.220992 31 C 11.737014 11.061305 5.686829 13.035306 12.420290 32 H 2.761389 3.811151 4.307376 3.973747 4.775393 33 H 4.116730 4.454930 3.588079 5.440774 5.706443 34 H 2.951122 4.207723 4.606196 4.239963 5.210995 35 H 4.581244 3.787687 4.034078 5.600288 4.952986 36 H 3.418014 2.921163 5.316588 4.192481 3.780120 37 H 4.583838 4.556842 4.309244 5.535791 5.508791 38 H 3.954345 2.863857 4.873418 5.003725 4.171759 39 H 3.341297 1.079746 6.509877 3.859579 2.144580 40 H 2.146848 3.858643 8.624206 1.078784 3.401585 41 H 3.827362 2.159790 8.833108 3.389840 1.079524 42 H 3.323249 4.690278 7.025862 3.990424 5.204478 43 H 7.531973 8.246826 2.209159 8.875429 9.505647 44 H 5.385254 4.673139 8.057318 5.855305 5.188437 45 H 9.209182 9.454838 2.734156 10.575257 10.798169 46 H 7.281210 6.502154 2.652791 8.527533 7.858789 47 H 11.197174 11.067999 4.643409 12.559058 12.445645 48 H 9.694774 8.699262 4.612563 10.911527 10.019383 21 22 23 24 25 21 C 0.000000 22 C 6.777526 0.000000 23 C 4.760270 8.791846 0.000000 24 C 7.837022 2.534315 9.724325 0.000000 25 C 2.083692 7.647759 5.212751 8.064449 0.000000 26 C 8.887008 3.027525 11.026726 1.398193 9.188745 27 C 8.023572 3.761732 9.661403 1.397946 7.905334 28 C 9.949868 4.406410 12.116917 2.416825 10.045193 29 C 9.184393 4.942509 10.884028 2.416691 8.881852 30 C 10.089473 5.207498 12.057632 2.792995 9.909936 31 C 11.334821 6.611974 13.319680 4.220635 11.009542 32 H 4.767006 4.224709 4.814529 5.677457 5.908999 33 H 3.245090 3.771967 6.091584 4.595774 3.878300 34 H 2.644829 4.377988 5.196449 5.878459 4.125292 35 H 6.304930 4.833400 5.725181 4.813119 6.484627 36 H 5.975216 5.787185 4.315140 6.339153 6.422493 37 H 6.863314 4.692919 5.918135 5.342155 7.508363 38 H 3.742699 5.585852 5.056763 5.556902 3.225668 39 H 4.679929 7.179570 3.365058 7.303897 4.243580 40 H 4.569906 8.488130 2.155552 9.940497 5.805416 41 H 5.648051 9.349625 2.135562 9.731956 5.306264 42 H 1.077213 6.800952 4.881695 8.179785 3.140297 43 H 7.494501 1.076165 9.758189 2.940492 8.432095 44 H 3.124104 8.498435 5.740922 8.676689 1.076904 45 H 9.018449 2.732918 11.279740 2.155226 9.541371 46 H 7.410530 4.016485 8.749794 2.137402 7.185600 47 H 10.803930 5.068540 13.108871 3.397144 10.958097 48 H 9.525204 5.879639 11.026347 3.396995 9.000873 26 27 28 29 30 26 C 0.000000 27 C 2.408107 0.000000 28 C 1.381347 2.781576 0.000000 29 C 2.780666 1.382262 2.419018 0.000000 30 C 2.405271 2.405724 1.398326 1.397283 0.000000 31 C 3.710015 3.711736 2.447465 2.448506 1.427641 32 H 6.801334 6.110880 8.060338 7.484821 8.364384 33 H 5.674153 4.890869 6.764808 6.120603 6.961996 34 H 6.892866 6.358264 8.117352 7.667464 8.464114 35 H 6.151197 4.576360 7.076726 5.754292 6.911665 36 H 7.639181 6.269280 8.678421 7.495378 8.620420 37 H 6.508302 5.496736 7.586937 6.735347 7.690753 38 H 6.873272 5.210428 7.722353 6.281776 7.469442 39 H 8.688129 6.888979 9.561582 7.954950 9.240448 40 H 11.111855 10.176689 12.336354 11.498098 12.518765 41 H 11.109768 9.363877 12.028072 10.429818 11.723569 42 H 9.163816 8.525765 10.307871 9.743511 10.576586 43 H 2.922284 4.304836 4.254777 5.305164 5.289444 44 H 9.803895 8.374993 10.557291 9.240285 10.302869 45 H 1.081039 3.392709 2.126909 3.861620 3.379901 46 H 3.381306 1.079983 3.861435 2.144074 3.389949 47 H 2.141664 3.861877 1.080326 3.396535 2.149677 48 H 3.861046 2.142243 3.396660 1.080398 2.148618 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.275440 3.329669 0.000000 34 H 9.830080 2.572719 1.773984 0.000000 35 H 8.147729 3.051692 4.213255 4.674394 0.000000 36 H 9.889115 2.508448 4.708929 4.524822 1.771532 37 H 8.990345 2.483370 4.884580 4.825581 1.768811 38 H 8.635416 4.021182 2.525899 3.476152 3.437040 39 H 10.383209 4.253577 4.486585 4.655884 3.436290 40 H 13.869407 4.514755 6.119161 4.706445 6.487856 41 H 12.858401 5.741695 6.555676 6.213821 5.495903 42 H 11.869354 4.679844 3.640386 2.542789 6.693823 43 H 6.624015 5.159506 4.591421 5.139473 5.891136 44 H 11.312675 6.843868 4.764140 5.173218 7.095629 45 H 4.572315 6.839201 5.872880 6.891565 6.628419 46 H 4.589576 5.531552 4.413184 5.874893 3.704586 47 H 2.664890 8.940967 7.647770 8.946854 8.098620 48 H 2.666746 8.005558 6.614816 8.212236 5.960726 36 37 38 39 40 36 H 0.000000 37 H 1.768674 0.000000 38 H 3.921260 4.783091 0.000000 39 H 3.019196 4.579326 2.406256 0.000000 40 H 5.023610 6.213147 5.973021 4.938280 0.000000 41 H 4.418515 6.185183 4.730501 2.497489 4.283788 42 H 6.207857 6.985237 4.551977 5.337913 4.200459 43 H 6.829828 5.666355 6.561553 8.232037 9.324103 44 H 7.098932 8.263495 3.745126 4.605546 6.574300 45 H 7.968514 6.740679 7.390302 9.197263 11.158718 46 H 5.419229 4.861739 4.316757 5.871827 9.412250 47 H 9.670026 8.508045 8.744559 10.616448 13.242096 48 H 7.721062 7.126985 6.379505 7.926497 11.829452 41 42 43 44 45 41 H 0.000000 42 H 6.127150 0.000000 43 H 10.388587 7.448988 0.000000 44 H 5.508035 4.152465 9.286228 0.000000 45 H 11.555678 9.174010 2.267632 10.234825 0.000000 46 H 8.343404 7.974802 4.765679 7.627619 4.279116 47 H 13.077880 11.116683 4.708596 11.478301 2.452265 48 H 10.364195 10.172924 6.321619 9.246440 4.941974 46 47 48 46 H 0.000000 47 H 4.941754 0.000000 48 H 2.478776 4.286739 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2888214 0.0626287 0.0605801 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.3248272310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.2849815521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000391 0.001375 0.000467 Rot= 1.000000 -0.000225 0.000017 0.000003 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1343 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3645 237. Error on total polarization charges = 0.00510 SCF Done: E(RPW6B95D3) = -1797.54901536 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014305 -0.000021182 0.000167628 2 9 0.000013276 -0.000018952 0.000050005 3 9 0.000205531 0.000029651 0.000047022 4 8 -0.000060340 -0.000023902 0.000046739 5 7 0.000090420 -0.000212057 -0.000005907 6 7 -0.000191116 -0.000085719 0.000095726 7 7 -0.000072060 0.000023538 -0.000017652 8 7 0.000178592 -0.000183594 0.000067128 9 7 0.000014892 0.000008811 0.000002152 10 6 0.000107616 0.000261475 -0.000226878 11 6 0.000026594 -0.000115501 0.000135918 12 6 -0.000030484 0.000071301 -0.000008988 13 6 -0.000064430 -0.000053098 0.000259553 14 6 -0.000033687 -0.000049741 -0.000114269 15 6 0.000030098 0.000107423 -0.000236467 16 6 -0.000016951 0.000019342 -0.000090446 17 6 -0.000166685 -0.000004912 -0.000220163 18 6 0.000068716 -0.000026042 0.000106824 19 6 0.000154964 0.000019826 0.000066174 20 6 0.000172062 0.000020174 0.000026465 21 6 -0.000277918 0.000060643 0.000067004 22 6 0.000011102 0.000043202 -0.000070713 23 6 -0.000366184 -0.000049380 -0.000113924 24 6 0.000061103 -0.000037561 0.000123504 25 6 0.000042289 0.000108237 -0.000071039 26 6 0.000047612 0.000008711 0.000030128 27 6 0.000060307 0.000082244 -0.000276104 28 6 -0.000042151 -0.000041955 0.000117867 29 6 -0.000118473 -0.000027015 0.000036707 30 6 0.000050722 0.000044323 -0.000105114 31 6 -0.000085612 -0.000020904 0.000038621 32 1 0.000027964 -0.000019817 -0.000023594 33 1 0.000015197 0.000016122 0.000037128 34 1 -0.000009822 -0.000030058 -0.000055338 35 1 0.000009570 -0.000005822 0.000011414 36 1 0.000035492 -0.000001860 0.000016586 37 1 -0.000012377 0.000018075 -0.000001164 38 1 0.000033198 0.000015118 0.000012025 39 1 0.000013688 0.000017889 0.000049819 40 1 -0.000020652 -0.000004909 0.000008876 41 1 -0.000030272 0.000001960 -0.000024140 42 1 0.000013261 0.000057693 0.000030317 43 1 0.000036573 -0.000015442 0.000004877 44 1 0.000012694 -0.000011812 -0.000009884 45 1 0.000003954 0.000006368 0.000003244 46 1 0.000042114 0.000008884 0.000022730 47 1 0.000008462 -0.000002391 0.000020535 48 1 -0.000003154 0.000012615 -0.000030928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366184 RMS 0.000091783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212939 RMS 0.000046442 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= -2.93D-06 DEPred=-3.20D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.5227D-01 7.6242D-02 Trust test= 9.14D-01 RLast= 2.54D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00400 0.00450 0.00575 0.00840 Eigenvalues --- 0.01106 0.01189 0.01316 0.01502 0.01676 Eigenvalues --- 0.01726 0.01735 0.01802 0.01838 0.02017 Eigenvalues --- 0.02108 0.02120 0.02169 0.02181 0.02190 Eigenvalues --- 0.02222 0.02225 0.02227 0.02233 0.02239 Eigenvalues --- 0.02257 0.02261 0.02284 0.02287 0.02314 Eigenvalues --- 0.02318 0.02331 0.02366 0.02431 0.02528 Eigenvalues --- 0.02588 0.02677 0.03226 0.04014 0.04798 Eigenvalues --- 0.04880 0.05472 0.05609 0.05689 0.05770 Eigenvalues --- 0.05960 0.06531 0.07736 0.09156 0.12736 Eigenvalues --- 0.14607 0.15851 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16026 0.16115 0.16411 0.16779 Eigenvalues --- 0.17417 0.18035 0.18633 0.21715 0.22080 Eigenvalues --- 0.22417 0.22453 0.23178 0.23647 0.23958 Eigenvalues --- 0.24072 0.24221 0.24684 0.24893 0.24986 Eigenvalues --- 0.24998 0.25000 0.25071 0.25102 0.26153 Eigenvalues --- 0.27367 0.27922 0.28970 0.29567 0.29932 Eigenvalues --- 0.30929 0.31449 0.32779 0.33484 0.34725 Eigenvalues --- 0.34933 0.34973 0.35030 0.35226 0.35473 Eigenvalues --- 0.35832 0.35923 0.35938 0.36004 0.36032 Eigenvalues --- 0.36091 0.36156 0.36251 0.36352 0.36465 Eigenvalues --- 0.36510 0.39340 0.41477 0.42160 0.42864 Eigenvalues --- 0.43477 0.44024 0.45326 0.46142 0.46586 Eigenvalues --- 0.47306 0.47790 0.48008 0.48034 0.48396 Eigenvalues --- 0.48495 0.48805 0.49153 0.51009 0.52682 Eigenvalues --- 0.53306 0.53627 0.55758 0.56643 0.60476 Eigenvalues --- 0.62096 0.65789 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.77293399D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14598 0.09824 -1.80141 0.33251 -0.30967 RFO-DIIS coefs: 0.38663 0.10527 0.04245 Iteration 1 RMS(Cart)= 0.00354841 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29702 0.00018 0.00058 0.00027 0.00085 3.29787 R2 3.23525 0.00004 0.00045 -0.00021 0.00024 3.23549 R3 2.55790 0.00005 0.00028 -0.00007 0.00021 2.55811 R4 2.52943 -0.00021 -0.00067 0.00006 -0.00061 2.52882 R5 2.65426 -0.00006 -0.00016 -0.00026 -0.00042 2.65384 R6 1.83596 0.00000 0.00009 -0.00008 0.00001 1.83597 R7 2.55079 0.00006 0.00031 -0.00028 0.00003 2.55081 R8 2.72908 -0.00012 -0.00024 -0.00019 -0.00044 2.72864 R9 2.53240 0.00016 0.00039 0.00009 0.00047 2.53287 R10 2.44483 -0.00014 -0.00043 0.00007 -0.00037 2.44446 R11 2.59804 0.00010 0.00002 0.00016 0.00018 2.59822 R12 2.49575 -0.00007 -0.00007 -0.00004 -0.00011 2.49564 R13 2.49293 -0.00012 -0.00036 -0.00008 -0.00044 2.49249 R14 2.55378 0.00003 -0.00019 0.00018 -0.00002 2.55377 R15 2.19031 0.00001 -0.00009 0.00008 -0.00001 2.19030 R16 2.93574 0.00018 0.00101 -0.00019 0.00082 2.93656 R17 2.91674 -0.00005 0.00005 -0.00018 -0.00014 2.91660 R18 2.88401 0.00009 0.00021 0.00020 0.00041 2.88442 R19 2.88355 0.00008 0.00029 -0.00001 0.00028 2.88383 R20 2.83387 0.00003 0.00014 -0.00007 0.00007 2.83394 R21 2.06187 -0.00002 0.00004 -0.00009 -0.00005 2.06182 R22 2.05732 0.00002 0.00010 -0.00000 0.00010 2.05742 R23 2.05196 -0.00004 -0.00004 -0.00014 -0.00019 2.05177 R24 2.62589 -0.00006 -0.00005 -0.00004 -0.00009 2.62580 R25 2.63018 0.00017 0.00011 0.00026 0.00037 2.63056 R26 2.05394 -0.00001 -0.00012 0.00008 -0.00005 2.05389 R27 2.05765 -0.00004 -0.00002 -0.00009 -0.00011 2.05754 R28 2.05710 -0.00002 -0.00002 -0.00004 -0.00006 2.05704 R29 2.60806 -0.00005 -0.00012 -0.00002 -0.00014 2.60792 R30 2.62287 -0.00007 -0.00012 -0.00009 -0.00021 2.62265 R31 2.04042 -0.00002 0.00001 -0.00004 -0.00003 2.04039 R32 2.58599 -0.00007 -0.00012 -0.00003 -0.00015 2.58584 R33 2.77123 0.00005 0.00015 -0.00000 0.00015 2.77138 R34 2.61427 0.00010 0.00023 0.00003 0.00026 2.61452 R35 2.03861 0.00002 0.00002 0.00005 0.00007 2.03868 R36 2.61189 0.00007 0.00006 0.00011 0.00017 2.61206 R37 2.04000 0.00003 0.00006 0.00004 0.00011 2.04011 R38 2.03564 -0.00001 0.00007 -0.00008 -0.00001 2.03563 R39 2.03366 0.00003 0.00004 0.00003 0.00007 2.03373 R40 2.64220 0.00001 -0.00015 0.00013 -0.00002 2.64218 R41 2.64174 0.00021 0.00026 0.00023 0.00049 2.64223 R42 2.03505 0.00000 0.00006 -0.00008 -0.00002 2.03503 R43 2.61037 -0.00007 -0.00017 -0.00001 -0.00018 2.61019 R44 2.04287 0.00000 0.00014 -0.00011 0.00003 2.04290 R45 2.61210 -0.00012 -0.00018 -0.00011 -0.00029 2.61181 R46 2.04087 -0.00005 -0.00004 -0.00010 -0.00014 2.04074 R47 2.64245 0.00012 0.00010 0.00015 0.00025 2.64270 R48 2.04152 0.00002 0.00009 -0.00002 0.00007 2.04159 R49 2.64048 0.00004 -0.00006 0.00014 0.00008 2.64056 R50 2.04166 0.00003 0.00012 -0.00000 0.00012 2.04178 R51 2.69785 -0.00008 0.00001 -0.00021 -0.00020 2.69765 A1 1.55862 0.00000 -0.00002 -0.00009 -0.00011 1.55851 A2 1.86669 0.00002 0.00102 -0.00101 0.00000 1.86669 A3 2.09259 -0.00010 -0.00010 -0.00036 -0.00046 2.09212 A4 1.91167 -0.00002 -0.00031 0.00032 0.00002 1.91169 A5 2.26904 0.00012 0.00054 0.00013 0.00067 2.26971 A6 1.95526 0.00007 0.00057 -0.00021 0.00036 1.95562 A7 1.78877 0.00005 0.00069 -0.00062 0.00007 1.78883 A8 1.78996 0.00015 0.00113 -0.00068 0.00046 1.79041 A9 1.87188 0.00001 0.00031 -0.00017 0.00014 1.87202 A10 1.89652 0.00003 0.00043 0.00010 0.00053 1.89704 A11 1.92960 0.00003 0.00023 0.00008 0.00031 1.92991 A12 1.92131 -0.00004 -0.00014 -0.00039 -0.00053 1.92077 A13 1.91036 0.00001 -0.00013 -0.00002 -0.00015 1.91021 A14 1.93320 -0.00005 -0.00067 0.00038 -0.00028 1.93292 A15 1.93690 0.00002 -0.00018 0.00004 -0.00014 1.93676 A16 1.94626 -0.00002 -0.00001 -0.00016 -0.00017 1.94608 A17 1.85395 0.00000 0.00045 -0.00024 0.00021 1.85416 A18 1.92171 0.00002 0.00011 0.00002 0.00014 1.92185 A19 1.91741 -0.00001 -0.00006 0.00006 0.00000 1.91741 A20 1.88570 -0.00001 -0.00032 0.00029 -0.00003 1.88567 A21 1.92965 -0.00004 0.00029 -0.00023 0.00006 1.92971 A22 1.90303 -0.00000 0.00021 -0.00011 0.00010 1.90313 A23 1.88168 0.00004 -0.00002 0.00015 0.00014 1.88181 A24 1.88638 0.00004 -0.00027 0.00064 0.00037 1.88674 A25 1.95442 -0.00002 -0.00032 -0.00033 -0.00065 1.95376 A26 1.90822 -0.00000 0.00012 -0.00012 0.00000 1.90822 A27 2.14007 -0.00002 0.00041 0.00014 0.00055 2.14062 A28 2.10954 0.00003 -0.00038 -0.00004 -0.00042 2.10913 A29 2.03357 -0.00001 -0.00003 -0.00011 -0.00014 2.03343 A30 1.91221 -0.00000 -0.00059 0.00045 -0.00014 1.91207 A31 1.93046 0.00001 0.00016 -0.00016 0.00000 1.93046 A32 1.92307 -0.00002 0.00003 -0.00017 -0.00014 1.92293 A33 1.90275 0.00001 0.00030 -0.00005 0.00025 1.90300 A34 1.89882 0.00000 0.00006 -0.00003 0.00003 1.89885 A35 1.89608 -0.00000 0.00004 -0.00004 0.00000 1.89609 A36 1.98686 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-0.00033 1.92761 A55 2.13997 0.00008 0.00054 -0.00021 0.00033 2.14030 A56 2.21527 0.00002 -0.00002 0.00003 0.00000 2.21527 A57 1.92441 0.00000 -0.00000 0.00014 0.00013 1.92455 A58 2.10902 0.00002 0.00028 -0.00015 0.00013 2.10915 A59 2.24974 -0.00002 -0.00028 0.00002 -0.00026 2.24948 A60 2.06782 0.00003 0.00018 0.00001 0.00019 2.06802 A61 2.08435 0.00002 0.00021 -0.00002 0.00019 2.08454 A62 2.13101 -0.00005 -0.00039 0.00001 -0.00038 2.13063 A63 2.12685 -0.00006 0.00009 -0.00032 -0.00023 2.12663 A64 2.08098 0.00003 -0.00016 0.00024 0.00007 2.08105 A65 2.07535 0.00003 0.00007 0.00009 0.00015 2.07551 A66 2.00619 -0.00008 -0.00100 0.00078 -0.00021 2.00598 A67 2.12260 0.00002 0.00041 -0.00047 -0.00006 2.12254 A68 2.15438 0.00006 0.00059 -0.00031 0.00027 2.15465 A69 2.10838 -0.00003 -0.00005 -0.00004 -0.00009 2.10829 A70 2.09819 0.00002 -0.00005 0.00011 0.00006 2.09824 A71 2.07658 0.00001 0.00010 -0.00007 0.00004 2.07662 A72 2.10734 -0.00002 -0.00021 0.00006 -0.00016 2.10719 A73 2.07089 0.00002 -0.00028 0.00024 -0.00005 2.07084 A74 2.10496 0.00000 0.00049 -0.00029 0.00020 2.10516 A75 2.09151 -0.00001 0.00018 -0.00018 -0.00000 2.09150 A76 2.10184 -0.00001 0.00013 -0.00011 0.00002 2.10186 A77 2.08983 0.00002 -0.00032 0.00030 -0.00002 2.08981 A78 2.09232 -0.00002 0.00029 -0.00025 0.00004 2.09235 A79 2.10133 0.00000 0.00006 -0.00003 0.00003 2.10136 A80 2.08954 0.00001 -0.00035 0.00028 -0.00007 2.08947 A81 2.09146 0.00004 -0.00027 0.00033 0.00006 2.09153 A82 2.09448 -0.00003 0.00005 -0.00020 -0.00014 2.09434 A83 2.09724 -0.00001 0.00022 -0.00014 0.00008 2.09732 A84 3.14093 -0.00001 -0.00074 0.00151 0.00077 3.14170 A85 3.14160 -0.00000 -0.00031 0.00075 0.00044 3.14204 D1 0.00511 0.00001 0.00034 -0.00022 0.00012 0.00523 D2 -3.12622 -0.00000 0.00056 -0.00039 0.00018 -3.12604 D3 -0.00484 -0.00001 -0.00001 -0.00014 -0.00015 -0.00499 D4 3.13294 0.00001 0.00014 0.00034 0.00048 3.13342 D5 -2.87036 0.00004 0.00249 -0.00051 0.00198 -2.86838 D6 -0.79390 0.00002 0.00273 -0.00102 0.00171 -0.79219 D7 1.33115 0.00000 0.00233 -0.00043 0.00190 1.33305 D8 3.02175 0.00005 0.00095 0.00092 0.00186 3.02361 D9 0.01614 0.00002 -0.00001 0.00031 0.00030 0.01644 D10 -1.01909 -0.00001 0.00115 -0.00070 0.00046 -1.01863 D11 1.05244 0.00001 0.00112 -0.00012 0.00101 1.05345 D12 3.12240 0.00002 0.00138 -0.00024 0.00114 3.12354 D13 1.95493 0.00001 0.00224 0.00006 0.00230 1.95722 D14 -2.25673 0.00003 0.00221 0.00064 0.00284 -2.25388 D15 -0.18677 0.00005 0.00246 0.00052 0.00298 -0.18379 D16 -0.02275 -0.00002 0.00000 -0.00029 -0.00029 -0.02304 D17 3.12098 0.00004 0.00182 -0.00028 0.00154 3.12252 D18 -3.01031 -0.00003 -0.00100 -0.00093 -0.00193 -3.01224 D19 0.13342 0.00002 0.00081 -0.00092 -0.00011 0.13332 D20 -0.00382 -0.00000 -0.00057 0.00052 -0.00005 -0.00387 D21 3.12710 0.00001 -0.00080 0.00069 -0.00011 3.12700 D22 -0.00006 -0.00000 0.00057 -0.00064 -0.00008 -0.00013 D23 -3.13514 0.00000 0.00043 -0.00025 0.00018 -3.13497 D24 -0.00485 -0.00001 0.00002 -0.00025 -0.00023 -0.00508 D25 3.13063 -0.00000 0.00000 0.00027 0.00028 3.13090 D26 0.01824 0.00001 0.00003 0.00011 0.00014 0.01838 D27 -3.12560 -0.00004 -0.00188 0.00010 -0.00178 -3.12738 D28 -0.00818 -0.00000 -0.00003 0.00009 0.00006 -0.00812 D29 3.13965 -0.00001 -0.00001 -0.00044 -0.00045 3.13920 D30 -0.90367 -0.00001 0.00081 -0.00006 0.00075 -0.90292 D31 1.24571 0.00001 0.00082 -0.00013 0.00070 1.24641 D32 -2.98709 -0.00001 0.00071 -0.00001 0.00069 -2.98640 D33 -2.96408 -0.00003 0.00020 0.00013 0.00033 -2.96375 D34 -0.81470 -0.00001 0.00021 0.00007 0.00028 -0.81442 D35 1.23568 -0.00003 0.00009 0.00018 0.00027 1.23596 D36 1.19032 0.00004 0.00120 -0.00008 0.00112 1.19144 D37 -2.94348 0.00006 0.00121 -0.00014 0.00107 -2.94241 D38 -0.89310 0.00005 0.00109 -0.00003 0.00106 -0.89204 D39 1.28987 0.00000 0.00020 0.00035 0.00055 1.29042 D40 -0.79176 0.00001 -0.00006 0.00023 0.00017 -0.79159 D41 -2.89463 0.00000 0.00016 0.00016 0.00033 -2.89430 D42 -2.94817 0.00001 0.00074 -0.00002 0.00073 -2.94744 D43 1.25339 0.00002 0.00049 -0.00014 0.00034 1.25373 D44 -0.84949 0.00001 0.00071 -0.00021 0.00051 -0.84899 D45 -0.83299 -0.00003 0.00005 -0.00005 0.00000 -0.83299 D46 -2.91462 -0.00003 -0.00021 -0.00017 -0.00038 -2.91500 D47 1.26569 -0.00003 0.00001 -0.00024 -0.00022 1.26547 D48 -3.02986 0.00000 0.00170 -0.00018 0.00152 -3.02834 D49 0.11516 0.00000 0.00126 0.00005 0.00131 0.11647 D50 1.19507 -0.00004 0.00126 -0.00001 0.00125 1.19633 D51 -1.94310 -0.00005 0.00082 0.00022 0.00104 -1.94206 D52 -0.92656 0.00003 0.00195 0.00025 0.00220 -0.92436 D53 2.21846 0.00003 0.00151 0.00047 0.00198 2.22044 D54 1.12697 0.00001 0.00103 0.00040 0.00143 1.12839 D55 -0.97101 -0.00001 0.00093 0.00027 0.00120 -0.96980 D56 -3.06771 -0.00000 0.00076 0.00053 0.00129 -3.06641 D57 -1.03648 0.00001 0.00108 0.00056 0.00165 -1.03483 D58 -3.13445 -0.00000 0.00099 0.00044 0.00143 -3.13303 D59 1.05204 0.00000 0.00081 0.00070 0.00152 1.05355 D60 -3.11124 0.00001 0.00144 0.00016 0.00160 -3.10964 D61 1.07397 -0.00000 0.00134 0.00004 0.00138 1.07535 D62 -1.02273 0.00001 0.00117 0.00030 0.00147 -1.02126 D63 1.86376 -0.00003 -0.00316 -0.00024 -0.00340 1.86035 D64 -1.26640 -0.00003 -0.00291 -0.00043 -0.00334 -1.26974 D65 -2.26142 -0.00001 -0.00331 -0.00029 -0.00361 -2.26502 D66 0.89161 -0.00002 -0.00306 -0.00048 -0.00354 0.88807 D67 -0.16735 -0.00001 -0.00351 -0.00003 -0.00354 -0.17089 D68 2.98567 -0.00002 -0.00326 -0.00021 -0.00348 2.98220 D69 0.00786 -0.00001 -0.00005 0.00006 0.00001 0.00788 D70 3.14147 -0.00000 -0.00016 0.00008 -0.00009 3.14139 D71 -3.13701 -0.00000 0.00037 -0.00015 0.00022 -3.13680 D72 -0.00340 -0.00000 0.00026 -0.00014 0.00012 -0.00328 D73 3.13972 0.00000 -0.00001 -0.00008 -0.00010 3.13962 D74 0.00547 -0.00001 -0.00022 -0.00039 -0.00061 0.00486 D75 0.00135 -0.00000 -0.00043 0.00013 -0.00030 0.00105 D76 -3.13290 -0.00001 -0.00063 -0.00018 -0.00081 -3.13371 D77 3.13657 0.00001 -0.00009 0.00012 0.00003 3.13659 D78 -0.00164 0.00000 0.00001 0.00003 0.00004 -0.00160 D79 0.00284 0.00000 0.00002 0.00010 0.00012 0.00296 D80 -3.13537 0.00000 0.00013 0.00001 0.00014 -3.13523 D81 0.00107 0.00000 0.00032 -0.00009 0.00023 0.00131 D82 -3.14100 -0.00000 -0.00014 0.00004 -0.00009 -3.14109 D83 3.13515 0.00001 0.00053 0.00023 0.00075 3.13591 D84 -0.00692 0.00001 0.00007 0.00036 0.00042 -0.00649 D85 0.00388 0.00001 -0.00030 0.00047 0.00017 0.00405 D86 -3.13350 -0.00001 -0.00047 -0.00006 -0.00053 -3.13404 D87 3.13836 0.00000 -0.00015 0.00004 -0.00011 3.13825 D88 0.00097 -0.00001 -0.00032 -0.00049 -0.00081 0.00016 D89 -3.02086 -0.00002 -0.00129 -0.00088 -0.00218 -3.02304 D90 0.12101 -0.00001 -0.00069 -0.00103 -0.00172 0.11929 D91 0.12811 -0.00001 -0.00145 -0.00044 -0.00189 0.12622 D92 -3.01320 -0.00001 -0.00085 -0.00058 -0.00143 -3.01464 D93 3.14130 0.00000 0.00017 -0.00021 -0.00004 3.14126 D94 -0.00017 -0.00000 -0.00014 -0.00005 -0.00019 -0.00037 D95 -0.00369 0.00000 0.00006 -0.00012 -0.00006 -0.00375 D96 3.13802 -0.00000 -0.00025 0.00004 -0.00021 3.13781 D97 3.14001 -0.00000 -0.00034 0.00021 -0.00013 3.13988 D98 -0.00170 -0.00000 -0.00002 0.00005 0.00002 -0.00168 D99 -0.00111 0.00000 0.00011 0.00008 0.00019 -0.00092 D100 3.14036 0.00000 0.00043 -0.00008 0.00035 3.14071 D101 -3.13671 0.00001 0.00041 -0.00009 0.00032 -3.13639 D102 0.01474 0.00000 0.00029 -0.00022 0.00007 0.01482 D103 0.00460 -0.00000 -0.00019 0.00006 -0.00013 0.00447 D104 -3.12713 -0.00001 -0.00031 -0.00007 -0.00038 -3.12751 D105 3.13769 -0.00000 -0.00043 0.00012 -0.00030 3.13738 D106 -0.00165 -0.00000 -0.00026 0.00008 -0.00018 -0.00184 D107 -0.00363 0.00000 0.00016 -0.00002 0.00014 -0.00349 D108 3.14021 0.00000 0.00032 -0.00006 0.00026 3.14047 D109 -0.00259 0.00000 0.00012 -0.00004 0.00007 -0.00252 D110 -3.13940 -0.00000 -0.00006 -0.00005 -0.00010 -3.13950 D111 3.12925 0.00001 0.00024 0.00009 0.00032 3.12958 D112 -0.00755 0.00000 0.00006 0.00008 0.00015 -0.00740 D113 0.00068 -0.00000 -0.00006 -0.00004 -0.00009 0.00059 D114 -3.13985 0.00000 0.00006 -0.00006 -0.00000 -3.13985 D115 3.13998 -0.00000 -0.00023 0.00001 -0.00021 3.13976 D116 -0.00055 -0.00000 -0.00011 -0.00001 -0.00012 -0.00068 D117 -0.00043 -0.00000 -0.00001 -0.00001 -0.00002 -0.00046 D118 -3.13991 -0.00000 -0.00017 0.00001 -0.00015 -3.14006 D119 3.13641 0.00000 0.00016 -0.00001 0.00015 3.13656 D120 -0.00307 0.00000 0.00001 0.00002 0.00002 -0.00305 D121 0.00138 0.00000 -0.00002 0.00005 0.00003 0.00142 D122 3.14085 0.00000 0.00014 0.00003 0.00016 3.14102 D123 -3.14127 -0.00000 -0.00013 0.00007 -0.00006 -3.14132 D124 -0.00179 0.00000 0.00002 0.00005 0.00007 -0.00172 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.019757 0.000006 NO RMS Displacement 0.003548 0.000004 NO Predicted change in Energy=-1.247265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732827 -1.605437 2.605523 2 9 0 -3.553325 -0.898674 1.749350 3 9 0 -6.932126 -0.942030 -1.479360 4 8 0 -0.780902 0.282819 -1.232876 5 7 0 -2.148687 1.985503 0.788362 6 7 0 1.553864 -1.057462 0.245822 7 7 0 -1.937898 2.719079 -0.324959 8 7 0 -3.753824 3.466927 0.778780 9 7 0 8.623291 0.844479 -1.735847 10 6 0 -1.497688 -0.199314 -0.125643 11 6 0 -0.870278 -1.564599 0.270782 12 6 0 -1.351072 0.807400 1.035010 13 6 0 -2.967574 -0.400567 -0.484447 14 6 0 -0.776350 -2.493509 -0.936344 15 6 0 0.483139 -1.387889 0.892076 16 6 0 -3.929060 -0.743975 0.458081 17 6 0 -3.409430 -0.248552 -1.795708 18 6 0 2.645161 -0.950770 1.075333 19 6 0 -5.263367 -0.931329 0.159638 20 6 0 -4.739583 -0.428072 -2.148677 21 6 0 -3.241600 2.434923 1.420870 22 6 0 2.385215 -1.210354 2.393466 23 6 0 -5.644502 -0.766359 -1.160105 24 6 0 3.937879 -0.573825 0.494336 25 6 0 -2.925278 3.594996 -0.281114 26 6 0 5.115688 -0.581517 1.247746 27 6 0 3.997784 -0.194753 -0.850170 28 6 0 6.320767 -0.216474 0.679951 29 6 0 5.198799 0.171150 -1.428013 30 6 0 6.369420 0.163346 -0.665059 31 6 0 7.613319 0.539469 -1.255907 32 1 0 -1.532694 -1.998231 1.021511 33 1 0 -0.303335 1.095551 1.102572 34 1 0 -1.669038 0.383264 1.982565 35 1 0 -0.090413 -2.072531 -1.666794 36 1 0 -1.753715 -2.620603 -1.399051 37 1 0 -0.406615 -3.470541 -0.630363 38 1 0 -0.997643 1.225691 -1.321946 39 1 0 -2.678287 0.010893 -2.546662 40 1 0 -5.975546 -1.192073 0.926885 41 1 0 -5.076714 -0.309333 -3.167370 42 1 0 -3.612933 1.987777 2.327814 43 1 0 3.059318 -1.188305 3.232105 44 1 0 -3.043055 4.351228 -1.038701 45 1 0 5.095780 -0.883495 2.285577 46 1 0 3.085674 -0.191371 -1.428313 47 1 0 7.227580 -0.226428 1.267125 48 1 0 5.238622 0.464694 -2.467071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427601 0.000000 3 F 8.710791 4.673621 0.000000 4 O 4.537642 4.239803 6.276828 0.000000 5 N 4.949752 3.348879 6.049323 2.975798 0.000000 6 N 2.557844 5.326274 8.660347 3.071487 4.823160 7 N 5.867020 4.472192 6.299101 2.845754 1.349832 8 N 7.013979 4.476681 5.885550 4.798289 2.184302 9 N 9.333221 12.784959 15.659770 9.434368 11.122458 10 C 3.796267 2.868858 5.649539 1.404351 2.456141 11 C 2.832424 3.135022 6.340078 2.383679 3.808601 12 C 3.554002 2.875916 6.366374 2.396579 1.443936 13 C 4.969164 2.362428 4.123192 2.410123 2.825588 14 C 3.951090 4.179479 6.371462 2.792123 4.991940 15 C 1.745156 4.155393 7.797990 2.984039 4.279840 16 C 5.204499 1.353692 3.579288 3.718137 3.275495 17 C 6.194373 3.607049 3.604217 2.740126 3.641139 18 C 2.535171 6.235242 9.912162 4.311320 5.628945 19 C 6.510845 2.335057 2.339057 4.848272 4.313286 20 C 7.344105 4.101620 2.349337 4.124950 4.600466 21 C 5.789990 3.364215 5.782312 4.210577 1.340337 22 C 1.712147 5.981496 10.093742 5.040261 5.774611 23 C 7.453477 3.585450 1.338193 4.976009 4.856953 24 C 3.974128 7.602548 11.053871 5.097450 6.609304 25 C 6.982758 4.970946 6.170513 4.058906 2.082628 26 C 4.701217 8.689303 12.357867 6.455256 7.718274 27 C 4.959011 8.016998 10.973479 4.817715 6.724389 28 C 6.071418 9.955235 13.447239 7.371696 8.751691 29 C 6.274598 9.372291 12.182001 5.983926 7.886047 30 C 6.752517 10.267334 13.372213 7.173827 8.831242 31 C 8.176334 11.653059 14.622406 8.398176 10.078036 32 H 2.792126 2.412825 6.043490 3.294031 4.037814 33 H 3.260035 3.867518 7.399931 2.518516 2.072695 34 H 3.179931 2.290916 6.437502 3.337355 2.055081 35 H 4.375910 5.003972 6.937017 2.492535 5.170292 36 H 4.821832 4.014482 5.444263 3.066567 5.114391 37 H 3.904856 4.709492 7.049571 3.819794 5.900510 38 H 5.141480 4.525185 6.319959 0.971555 2.521034 39 H 6.386958 4.477580 4.488022 2.323800 3.911770 40 H 6.927550 2.574817 2.601458 5.815857 4.976046 41 H 8.291981 5.180943 2.586936 4.748359 5.430233 42 H 5.645701 2.944449 5.839125 4.858580 2.124602 43 H 2.445233 6.783030 11.049321 6.070218 6.570255 44 H 7.938483 5.966161 6.583133 4.659077 3.120050 45 H 4.433838 8.665725 12.603519 6.948035 7.934425 46 H 4.879272 7.394195 10.046014 3.900443 6.086949 47 H 6.773093 10.812603 14.441348 8.405066 9.645529 48 H 7.093577 9.845573 12.291523 6.147437 8.214805 6 7 8 9 10 6 N 0.000000 7 N 5.174983 0.000000 8 N 6.994691 2.252800 0.000000 9 N 7.584273 10.818662 12.899363 0.000000 10 C 3.191610 2.958129 4.398801 10.301286 0.000000 11 C 2.476747 4.454729 5.821439 9.997903 1.553962 12 C 3.541071 2.418345 3.593321 10.352147 1.543400 13 C 4.626900 3.289051 4.143843 11.724517 1.526371 14 C 2.981551 5.375319 6.879956 10.006729 2.537893 15 C 1.293553 4.920343 6.444682 8.840335 2.524309 16 C 5.495980 4.070703 4.226730 12.841263 2.559094 17 C 5.427381 3.624271 4.533363 12.082412 2.538957 18 C 1.374919 6.035978 7.781452 6.845707 4.378382 19 C 6.818942 4.961759 4.691130 14.127478 3.846761 20 C 6.762931 4.591290 4.971191 13.429677 3.828170 21 C 6.047642 2.197340 1.318971 12.380227 3.517404 22 C 2.308008 6.443569 7.884921 7.758039 4.737621 23 C 7.340153 5.156031 5.025400 14.369975 4.311347 24 C 2.445238 6.785220 8.693152 5.379442 5.483614 25 C 6.479641 1.320634 1.351395 11.960395 4.056966 26 C 3.730545 7.944834 9.761048 4.820641 6.765280 27 C 2.813931 6.633143 8.726329 4.822836 5.543029 28 C 4.859948 8.822293 10.727283 3.501903 7.859867 29 C 4.194849 7.657748 9.791912 3.503610 6.832009 30 C 5.050709 8.698216 10.746088 2.586593 7.893914 31 C 6.443786 9.840890 11.913098 1.159059 9.210524 32 H 3.318672 4.922415 5.904259 10.900829 2.133843 33 H 2.969625 2.710255 4.199303 9.370396 2.147479 34 H 3.934345 3.294386 3.912085 10.953143 2.193923 35 H 2.718843 5.307847 7.077217 9.189252 2.804374 36 H 4.011121 5.449752 6.767673 10.945432 2.747683 37 H 3.230190 6.383533 7.830578 10.068799 3.485127 38 H 3.765750 2.026886 4.127072 9.637376 1.926610 39 H 5.181742 3.580281 4.915233 11.361248 2.701729 40 H 7.561348 5.759064 5.163745 14.978776 4.705804 41 H 7.494941 5.206030 5.619811 13.822832 4.698259 42 H 6.348541 3.221451 2.146448 12.943943 3.908590 43 H 3.346849 7.272724 8.608652 7.731143 5.746205 44 H 7.213571 2.096357 2.142527 12.201924 4.891755 45 H 4.090970 8.322623 9.975575 5.621485 7.053786 46 H 2.428843 5.909685 8.064312 5.642054 4.764894 47 H 5.824494 9.757905 11.596145 3.480330 8.835770 48 H 4.822259 7.821338 10.020630 3.483520 7.162476 11 12 13 14 15 11 C 0.000000 12 C 2.538028 0.000000 13 C 2.514755 2.526066 0.000000 14 C 1.526057 3.887486 3.063671 0.000000 15 C 1.499657 2.864272 3.844091 2.480289 0.000000 16 C 3.172484 3.063598 1.389513 3.865860 4.480009 17 C 3.528406 3.655795 1.392031 3.565311 4.865631 18 C 3.658196 4.366081 5.851361 4.258360 2.213367 19 C 4.439889 4.369840 2.442789 4.875951 5.810958 20 C 4.702871 4.810848 2.431139 4.630658 6.119171 21 C 4.789786 2.524245 3.427145 5.993610 5.363505 22 C 3.902501 4.458316 6.131109 4.767560 2.429730 23 C 5.047557 5.072355 2.785007 5.170301 6.491974 24 C 4.914263 5.493006 6.976626 5.287343 3.571572 25 C 5.581132 3.461358 4.000956 6.489770 6.150026 26 C 6.144322 6.617653 8.268757 6.568263 4.715638 27 C 5.179869 5.759208 6.977988 5.299440 4.100211 28 C 7.327755 7.748000 9.362851 7.626688 5.957778 29 C 6.537004 7.026529 8.240559 6.560835 5.481867 30 C 7.501655 7.931648 9.355751 7.628533 6.283256 31 C 8.872954 9.256371 10.650545 8.926793 7.692075 32 H 1.091066 2.811535 2.622845 2.156514 2.110179 33 H 2.844239 1.088737 3.443133 4.154789 2.613488 34 H 2.713372 1.085751 2.895986 4.194371 2.992994 35 H 2.149508 4.145239 3.531496 1.086871 2.710261 36 H 2.164243 4.223503 2.690449 1.088803 3.431088 37 H 2.158625 4.686816 4.000568 1.088540 2.728906 38 H 3.215388 2.419736 2.688261 3.745679 3.731676 39 H 3.699873 3.901833 2.122668 3.533061 4.876077 40 H 5.160717 5.039379 3.415587 5.674239 6.461746 41 H 5.575902 5.726037 3.413923 5.314248 6.968095 42 H 4.936893 2.860183 3.745596 6.227588 5.498569 43 H 4.934851 5.316164 7.124374 5.813078 3.486010 44 H 6.436825 4.440924 4.784605 7.211024 7.007097 45 H 6.333810 6.781220 8.539551 6.888747 4.844865 46 H 4.519096 5.172061 6.129963 4.522953 3.686332 47 H 8.267932 8.643839 10.345989 8.605686 6.853987 48 H 6.995179 7.470347 8.486525 6.875607 6.109873 16 17 18 19 20 16 C 0.000000 17 C 2.365381 0.000000 18 C 6.606372 6.737511 0.000000 19 C 1.380052 2.779685 7.961387 0.000000 20 C 2.748078 1.387848 8.074769 2.419904 0.000000 21 C 3.391896 4.192324 6.799725 4.124306 4.814806 22 C 6.620673 7.214718 1.368368 7.972995 8.485622 23 C 2.358340 2.380685 8.587764 1.383547 1.382241 24 C 7.868863 7.702795 1.466549 9.214269 9.072217 25 C 4.514494 4.159478 7.316675 5.113564 4.792136 26 C 9.080608 9.058206 2.503912 10.441797 10.425239 27 C 8.052828 7.467513 2.471581 9.345115 8.836411 28 C 10.265790 10.040251 3.769031 11.617827 11.418286 29 C 9.365502 8.626294 3.747868 10.639220 9.982478 30 C 10.399201 9.852610 4.259147 11.713248 11.223229 31 C 11.739315 11.064057 5.686659 13.037487 12.422857 32 H 2.762821 3.810542 4.307499 3.974798 4.774895 33 H 4.116444 4.455835 3.589122 5.440522 5.707219 34 H 2.949987 4.207554 4.605977 4.239153 5.210919 35 H 4.584252 3.789378 4.032490 5.603360 4.954921 36 H 3.420936 2.919821 5.316110 4.195333 3.779489 37 H 4.585466 4.555891 4.309523 5.537123 5.507859 38 H 3.954907 2.866105 4.873802 5.004421 4.173791 39 H 3.341070 1.079728 6.510203 3.859337 2.144767 40 H 2.146781 3.858458 8.625360 1.078821 3.401527 41 H 3.827522 2.159858 8.833987 3.389794 1.079580 42 H 3.325403 4.695319 7.026201 3.993256 5.210052 43 H 7.531936 8.246620 2.208985 8.875425 9.505452 44 H 5.383908 4.676032 8.058296 5.854162 5.191528 45 H 9.209069 9.455085 2.733999 10.575151 10.798351 46 H 7.284940 6.505737 2.653108 8.530862 7.861908 47 H 11.197903 11.069210 4.643277 12.559744 12.446741 48 H 9.698649 8.703346 4.612831 10.915138 10.023122 21 22 23 24 25 21 C 0.000000 22 C 6.774588 0.000000 23 C 4.762728 8.792119 0.000000 24 C 7.839384 2.534291 9.726061 0.000000 25 C 2.083886 7.645006 5.214232 8.067423 0.000000 26 C 8.886683 3.027142 11.027855 1.398184 9.189004 27 C 8.030037 3.762047 9.664185 1.398206 7.912952 28 C 9.950765 4.405962 12.118409 2.416673 10.046905 29 C 9.191362 4.942521 10.887051 2.416678 8.890373 30 C 10.093705 5.207257 12.060006 2.792850 9.915395 31 C 11.339627 6.611571 13.322319 4.220383 11.015830 32 H 4.767882 4.225284 4.814968 5.677501 5.909340 33 H 3.244786 3.769868 6.092165 4.598332 3.877680 34 H 2.645328 4.375549 5.196376 5.879486 4.125240 35 H 6.307201 4.832991 5.728064 4.810794 6.486712 36 H 5.976964 5.788155 4.316658 6.337859 6.423084 37 H 6.864343 4.695350 5.918503 5.341399 7.509158 38 H 3.744412 5.584115 5.058434 5.558463 3.226873 39 H 4.683434 7.178814 3.365277 7.305013 4.247294 40 H 4.568762 8.488434 2.155540 9.942098 5.803398 41 H 5.652480 9.349606 2.135502 9.733496 5.310643 42 H 1.077207 6.797804 4.886524 8.181577 3.140466 43 H 7.490655 1.076204 9.758382 2.940210 8.428408 44 H 3.124282 8.495710 5.742122 8.679850 1.076892 45 H 9.015072 2.732332 11.280075 2.155267 9.538457 46 H 7.419545 4.016835 8.753200 2.137546 7.196122 47 H 10.803247 5.068062 13.110052 3.397061 10.958141 48 H 9.534781 5.879842 11.030232 3.397115 9.012572 26 27 28 29 30 26 C 0.000000 27 C 2.408432 0.000000 28 C 1.381254 2.781725 0.000000 29 C 2.780845 1.382109 2.419210 0.000000 30 C 2.405304 2.405651 1.398458 1.397323 0.000000 31 C 3.709858 3.711576 2.447384 2.448507 1.427534 32 H 6.801415 6.110803 8.060284 7.484610 8.364230 33 H 5.674455 4.896704 6.765999 6.126324 6.965571 34 H 6.892261 6.361711 8.117479 7.670998 8.466114 35 H 6.149890 4.572339 7.074983 5.750381 6.908840 36 H 7.638855 6.266240 8.677520 7.492141 8.618262 37 H 6.509193 5.493436 7.587065 6.731927 7.689018 38 H 6.873291 5.214837 7.723118 6.286430 7.472195 39 H 8.688759 6.891321 9.562725 7.957735 9.242547 40 H 11.112659 10.179385 12.337426 11.500865 12.520768 41 H 11.110913 9.366380 12.029675 10.432756 11.725996 42 H 9.162785 8.531473 10.307889 9.749512 10.579849 43 H 2.921392 4.304978 4.253821 5.304922 5.288821 44 H 9.804331 8.383013 10.559301 9.249475 10.308863 45 H 1.081056 3.393062 2.126863 3.861818 3.379984 46 H 3.381488 1.079911 3.861507 2.143997 3.389893 47 H 2.141624 3.862062 1.080362 3.396732 2.149814 48 H 3.861287 2.142176 3.396878 1.080461 2.148666 31 32 33 34 35 31 C 0.000000 32 H 9.760949 0.000000 33 H 8.279194 3.330072 0.000000 34 H 9.832307 2.571717 1.773946 0.000000 35 H 8.144868 3.051668 4.213249 4.673415 0.000000 36 H 9.886753 2.509047 4.708664 4.523905 1.771621 37 H 8.988373 2.482829 4.884969 4.824201 1.768787 38 H 8.638515 4.021410 2.525329 3.475665 3.438060 39 H 10.385692 4.252155 4.487069 4.655228 3.436847 40 H 13.871556 4.516389 6.118665 4.705545 6.491314 41 H 12.861225 5.741008 6.556772 6.213999 5.497617 42 H 11.873053 4.682102 3.640155 2.544089 6.697099 43 H 6.623170 5.160357 4.588937 5.136976 5.890829 44 H 11.319673 6.844070 4.763460 5.173076 7.097695 45 H 4.572192 6.839384 5.870823 6.889067 6.628095 46 H 4.589491 5.531338 4.421190 5.879760 3.699076 47 H 2.664786 8.941030 7.647835 8.946138 8.097469 48 H 2.666777 8.005431 6.622206 8.217156 5.956221 36 37 38 39 40 36 H 0.000000 37 H 1.768603 0.000000 38 H 3.920659 4.783534 0.000000 39 H 3.016060 4.577454 2.408367 0.000000 40 H 5.027378 6.215257 5.973470 4.938074 0.000000 41 H 4.417153 6.183807 4.732939 2.498054 4.283697 42 H 6.211552 6.987455 4.554258 5.342486 4.201903 43 H 6.831132 5.669211 6.559397 8.231181 9.324313 44 H 7.099203 8.264238 3.746054 4.609286 6.572003 45 H 7.969292 6.743283 7.388687 9.197097 11.158652 46 H 5.414952 4.856518 4.323523 5.874935 9.415628 47 H 9.669759 8.509152 8.744497 10.617321 13.242763 48 H 7.717026 7.122378 6.386033 7.930303 11.833062 41 42 43 44 45 41 H 0.000000 42 H 6.133222 0.000000 43 H 10.388498 7.444741 0.000000 44 H 5.512516 4.152600 9.282520 0.000000 45 H 11.556121 9.169933 2.266275 10.231998 0.000000 46 H 8.346425 7.983013 4.765928 7.638607 4.279316 47 H 13.079269 11.115057 4.707522 11.478577 2.452255 48 H 10.368013 10.181391 6.321581 9.259134 4.942235 46 47 48 46 H 0.000000 47 H 4.941863 0.000000 48 H 2.478836 4.286937 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889248 0.0625860 0.0605749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.1487876669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.1089447405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000361 0.000146 0.000144 Rot= 1.000000 0.000052 -0.000011 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1292 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2594 2148. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901692 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033683 -0.000012916 0.000046157 2 9 0.000036607 -0.000029518 -0.000031882 3 9 -0.000013536 -0.000000773 -0.000007167 4 8 -0.000002451 0.000009192 0.000009524 5 7 -0.000039273 -0.000061095 0.000005918 6 7 -0.000020349 -0.000016278 -0.000026750 7 7 -0.000038978 0.000011702 0.000063573 8 7 -0.000021347 0.000027283 -0.000001964 9 7 0.000044491 0.000024543 0.000024701 10 6 0.000010443 0.000035860 -0.000010376 11 6 -0.000004749 -0.000031331 0.000022116 12 6 0.000003772 -0.000003894 -0.000022579 13 6 -0.000008786 -0.000005928 0.000073047 14 6 0.000006486 0.000015116 0.000009460 15 6 -0.000009573 0.000018971 -0.000062047 16 6 0.000046524 0.000007461 -0.000014482 17 6 -0.000025979 0.000001926 -0.000029735 18 6 0.000035173 0.000011102 0.000016189 19 6 -0.000027098 -0.000000901 -0.000030709 20 6 0.000028116 0.000014537 -0.000014887 21 6 0.000067149 -0.000018368 0.000037185 22 6 -0.000021659 -0.000000600 -0.000015992 23 6 0.000004593 -0.000010210 0.000045656 24 6 -0.000027782 0.000004505 -0.000002377 25 6 0.000013831 0.000033944 -0.000083167 26 6 -0.000015594 -0.000009516 0.000027050 27 6 0.000007312 -0.000017696 0.000028052 28 6 0.000039337 0.000010993 -0.000007921 29 6 0.000000964 0.000020175 -0.000045876 30 6 0.000017022 0.000005434 0.000059936 31 6 -0.000073765 -0.000028856 -0.000055548 32 1 -0.000019213 0.000004867 -0.000006244 33 1 -0.000011675 0.000005093 0.000021862 34 1 -0.000014170 -0.000015943 0.000018907 35 1 0.000003198 -0.000006502 -0.000011236 36 1 0.000005627 0.000005343 0.000000395 37 1 0.000002388 -0.000000941 -0.000004023 38 1 -0.000001664 -0.000002080 -0.000009183 39 1 -0.000006830 -0.000000149 -0.000002078 40 1 0.000003056 -0.000002711 0.000002911 41 1 0.000006144 0.000000543 -0.000002967 42 1 0.000000436 0.000001475 -0.000010140 43 1 -0.000005634 -0.000012604 0.000001659 44 1 -0.000003126 0.000005668 0.000004167 45 1 0.000003192 0.000006504 -0.000013766 46 1 0.000005972 0.000005868 -0.000005693 47 1 -0.000009435 -0.000001007 0.000001029 48 1 -0.000002853 0.000001714 0.000009295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083167 RMS 0.000024614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085449 RMS 0.000019019 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= -1.56D-06 DEPred=-1.25D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.5227D-01 4.1399D-02 Trust test= 1.25D+00 RLast= 1.38D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00382 0.00444 0.00666 0.00717 Eigenvalues --- 0.01084 0.01191 0.01322 0.01508 0.01656 Eigenvalues --- 0.01732 0.01738 0.01839 0.01896 0.02019 Eigenvalues --- 0.02111 0.02120 0.02165 0.02182 0.02190 Eigenvalues --- 0.02224 0.02226 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02265 0.02286 0.02291 0.02315 Eigenvalues --- 0.02319 0.02333 0.02367 0.02432 0.02526 Eigenvalues --- 0.02584 0.02804 0.03420 0.04036 0.04781 Eigenvalues --- 0.04907 0.05462 0.05572 0.05683 0.05774 Eigenvalues --- 0.06073 0.06580 0.07732 0.09215 0.12657 Eigenvalues --- 0.15444 0.15906 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16080 0.16136 0.16529 0.16816 Eigenvalues --- 0.17595 0.18024 0.18476 0.21950 0.22257 Eigenvalues --- 0.22422 0.22519 0.23178 0.23673 0.24054 Eigenvalues --- 0.24178 0.24424 0.24779 0.24947 0.24998 Eigenvalues --- 0.24998 0.25010 0.25119 0.25306 0.26267 Eigenvalues --- 0.27584 0.27786 0.29178 0.29521 0.30108 Eigenvalues --- 0.31348 0.31725 0.33061 0.33902 0.34780 Eigenvalues --- 0.34953 0.34976 0.34999 0.35245 0.35547 Eigenvalues --- 0.35872 0.35932 0.35962 0.35998 0.36035 Eigenvalues --- 0.36079 0.36154 0.36279 0.36387 0.36480 Eigenvalues --- 0.36591 0.39487 0.41432 0.42150 0.42886 Eigenvalues --- 0.43503 0.44167 0.45408 0.46191 0.46575 Eigenvalues --- 0.47306 0.47893 0.48045 0.48221 0.48472 Eigenvalues --- 0.48686 0.49047 0.49737 0.50357 0.52897 Eigenvalues --- 0.53658 0.54291 0.55713 0.56996 0.60710 Eigenvalues --- 0.63041 0.65872 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.60760494D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78724 0.89752 0.27171 -1.42748 0.33641 RFO-DIIS coefs: -0.15926 0.24836 0.05395 -0.00844 Iteration 1 RMS(Cart)= 0.00429276 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00004 0.00003 0.00012 0.00014 3.29801 R2 3.23549 -0.00003 0.00016 -0.00017 -0.00001 3.23548 R3 2.55811 -0.00002 0.00003 -0.00006 -0.00003 2.55808 R4 2.52882 0.00001 -0.00013 0.00010 -0.00003 2.52879 R5 2.65384 0.00000 0.00007 -0.00015 -0.00008 2.65376 R6 1.83597 -0.00000 0.00007 -0.00004 0.00003 1.83600 R7 2.55081 0.00001 0.00021 -0.00020 0.00001 2.55083 R8 2.72864 0.00002 0.00009 -0.00002 0.00008 2.72872 R9 2.53287 -0.00002 0.00004 -0.00002 0.00001 2.53289 R10 2.44446 0.00000 -0.00009 0.00006 -0.00003 2.44443 R11 2.59822 0.00003 -0.00002 0.00005 0.00004 2.59826 R12 2.49564 -0.00001 -0.00003 0.00001 -0.00002 2.49562 R13 2.49249 0.00007 -0.00000 0.00002 0.00002 2.49251 R14 2.55377 0.00002 -0.00010 0.00009 -0.00002 2.55375 R15 2.19030 0.00003 -0.00004 0.00005 0.00001 2.19031 R16 2.93656 0.00002 0.00035 -0.00025 0.00010 2.93666 R17 2.91660 0.00000 0.00011 -0.00009 0.00002 2.91662 R18 2.88442 -0.00004 -0.00000 -0.00001 -0.00001 2.88441 R19 2.88383 -0.00001 0.00011 -0.00009 0.00002 2.88385 R20 2.83394 -0.00001 0.00008 -0.00010 -0.00002 2.83392 R21 2.06182 0.00001 -0.00004 -0.00002 -0.00006 2.06175 R22 2.05742 -0.00001 0.00003 -0.00002 0.00001 2.05742 R23 2.05177 0.00003 0.00006 -0.00002 0.00004 2.05181 R24 2.62580 -0.00008 0.00004 -0.00007 -0.00003 2.62577 R25 2.63056 0.00003 -0.00007 0.00008 0.00001 2.63057 R26 2.05389 0.00000 -0.00007 0.00006 -0.00001 2.05387 R27 2.05754 -0.00001 0.00002 -0.00004 -0.00002 2.05752 R28 2.05704 0.00000 -0.00000 -0.00000 -0.00001 2.05704 R29 2.60792 0.00002 -0.00003 0.00003 -0.00000 2.60792 R30 2.62265 -0.00002 0.00003 -0.00004 -0.00001 2.62264 R31 2.04039 -0.00000 0.00000 -0.00001 -0.00001 2.04038 R32 2.58584 -0.00000 -0.00002 0.00001 -0.00001 2.58583 R33 2.77138 -0.00002 0.00007 -0.00006 0.00001 2.77138 R34 2.61452 -0.00002 0.00007 -0.00005 0.00002 2.61455 R35 2.03868 0.00000 -0.00001 0.00001 0.00001 2.03868 R36 2.61206 0.00003 -0.00004 0.00006 0.00002 2.61208 R37 2.04011 0.00000 0.00001 0.00000 0.00001 2.04012 R38 2.03563 -0.00001 0.00004 -0.00005 -0.00001 2.03562 R39 2.03373 -0.00000 0.00001 -0.00001 0.00000 2.03373 R40 2.64218 0.00001 -0.00004 0.00006 0.00002 2.64220 R41 2.64223 -0.00001 0.00004 -0.00001 0.00003 2.64226 R42 2.03503 0.00000 0.00005 -0.00004 0.00000 2.03503 R43 2.61019 0.00002 -0.00006 0.00006 -0.00000 2.61019 R44 2.04290 -0.00002 0.00006 -0.00007 -0.00001 2.04288 R45 2.61181 0.00000 -0.00002 0.00001 -0.00002 2.61179 R46 2.04074 -0.00000 -0.00000 -0.00002 -0.00002 2.04071 R47 2.64270 -0.00000 0.00002 0.00000 0.00002 2.64272 R48 2.04159 -0.00001 0.00003 -0.00003 -0.00000 2.04159 R49 2.64056 0.00001 -0.00005 0.00006 0.00001 2.64057 R50 2.04178 -0.00001 0.00004 -0.00004 0.00000 2.04178 R51 2.69765 -0.00001 0.00004 -0.00007 -0.00003 2.69762 A1 1.55851 -0.00000 0.00008 -0.00009 -0.00001 1.55849 A2 1.86669 0.00001 0.00071 -0.00054 0.00017 1.86686 A3 2.09212 -0.00004 0.00015 -0.00008 0.00007 2.09219 A4 1.91169 -0.00003 -0.00018 0.00008 -0.00011 1.91158 A5 2.26971 0.00007 0.00006 0.00007 0.00012 2.26983 A6 1.95562 -0.00001 0.00022 -0.00019 0.00003 1.95565 A7 1.78883 0.00007 0.00045 -0.00029 0.00016 1.78899 A8 1.79041 0.00001 0.00060 -0.00052 0.00008 1.79050 A9 1.87202 0.00001 0.00002 -0.00018 -0.00016 1.87186 A10 1.89704 -0.00001 0.00013 0.00014 0.00028 1.89732 A11 1.92991 0.00003 0.00022 0.00002 0.00025 1.93016 A12 1.92077 0.00003 0.00029 -0.00010 0.00019 1.92096 A13 1.91021 -0.00004 0.00008 -0.00006 0.00003 1.91023 A14 1.93292 -0.00001 -0.00071 0.00015 -0.00056 1.93236 A15 1.93676 0.00001 -0.00013 -0.00001 -0.00014 1.93662 A16 1.94608 0.00002 0.00013 -0.00009 0.00004 1.94612 A17 1.85416 -0.00002 0.00032 -0.00017 0.00015 1.85431 A18 1.92185 -0.00003 0.00006 -0.00010 -0.00004 1.92181 A19 1.91741 0.00001 -0.00017 0.00011 -0.00006 1.91735 A20 1.88567 0.00001 -0.00022 0.00027 0.00006 1.88572 A21 1.92971 -0.00002 0.00009 -0.00006 0.00003 1.92974 A22 1.90313 -0.00002 0.00004 -0.00005 -0.00001 1.90312 A23 1.88181 0.00002 -0.00018 0.00005 -0.00013 1.88168 A24 1.88674 0.00001 -0.00006 0.00037 0.00031 1.88706 A25 1.95376 0.00000 -0.00001 -0.00021 -0.00022 1.95354 A26 1.90822 -0.00001 0.00012 -0.00010 0.00002 1.90824 A27 2.14062 -0.00009 -0.00015 -0.00002 -0.00017 2.14045 A28 2.10913 0.00007 0.00009 0.00005 0.00014 2.10927 A29 2.03343 0.00001 0.00006 -0.00003 0.00003 2.03346 A30 1.91207 0.00002 -0.00017 0.00026 0.00009 1.91216 A31 1.93046 -0.00001 0.00006 -0.00013 -0.00006 1.93039 A32 1.92293 -0.00000 0.00002 -0.00006 -0.00004 1.92290 A33 1.90300 -0.00000 0.00009 -0.00006 0.00003 1.90303 A34 1.89885 -0.00001 -0.00001 -0.00002 -0.00004 1.89882 A35 1.89609 0.00000 0.00002 0.00000 0.00002 1.89610 A36 1.98661 -0.00000 -0.00017 0.00013 -0.00003 1.98657 A37 2.11905 -0.00000 0.00014 -0.00013 0.00001 2.11906 A38 2.17748 0.00001 0.00003 -0.00000 0.00002 2.17750 A39 2.07512 -0.00005 0.00001 -0.00002 -0.00001 2.07511 A40 2.04781 0.00004 0.00006 -0.00003 0.00003 2.04785 A41 2.16022 0.00002 -0.00007 0.00005 -0.00002 2.16020 A42 2.12901 -0.00001 -0.00003 0.00001 -0.00002 2.12899 A43 2.05607 0.00001 -0.00007 0.00008 0.00001 2.05608 A44 2.09809 0.00000 0.00010 -0.00010 0.00001 2.09810 A45 1.99947 0.00000 -0.00005 0.00004 -0.00001 1.99946 A46 2.07210 0.00000 -0.00004 0.00008 0.00004 2.07214 A47 2.21159 -0.00001 0.00010 -0.00012 -0.00002 2.21157 A48 2.04479 -0.00001 0.00006 -0.00004 0.00002 2.04480 A49 2.11446 -0.00000 0.00003 -0.00003 -0.00000 2.11446 A50 2.12393 0.00001 -0.00008 0.00007 -0.00002 2.12392 A51 2.06829 -0.00000 0.00004 -0.00003 0.00001 2.06830 A52 2.12358 -0.00000 0.00006 -0.00006 -0.00000 2.12358 A53 2.09132 0.00001 -0.00010 0.00009 -0.00001 2.09131 A54 1.92761 0.00001 -0.00026 0.00027 0.00001 1.92762 A55 2.14030 0.00000 0.00041 -0.00028 0.00014 2.14044 A56 2.21527 -0.00001 -0.00016 0.00001 -0.00015 2.21512 A57 1.92455 0.00001 -0.00008 0.00010 0.00003 1.92458 A58 2.10915 -0.00002 0.00010 -0.00015 -0.00004 2.10910 A59 2.24948 0.00000 -0.00003 0.00004 0.00002 2.24950 A60 2.06802 0.00000 0.00001 -0.00001 0.00000 2.06802 A61 2.08454 -0.00000 0.00004 -0.00003 0.00002 2.08455 A62 2.13063 -0.00000 -0.00005 0.00003 -0.00002 2.13061 A63 2.12663 0.00000 0.00006 -0.00007 -0.00001 2.12661 A64 2.08105 0.00000 -0.00004 0.00007 0.00003 2.08108 A65 2.07551 -0.00000 -0.00002 0.00000 -0.00002 2.07549 A66 2.00598 -0.00005 -0.00061 0.00047 -0.00014 2.00584 A67 2.12254 0.00003 0.00027 -0.00023 0.00004 2.12259 A68 2.15465 0.00002 0.00033 -0.00024 0.00009 2.15474 A69 2.10829 -0.00000 -0.00000 0.00001 0.00001 2.10829 A70 2.09824 0.00000 -0.00001 0.00004 0.00003 2.09827 A71 2.07662 -0.00000 0.00001 -0.00005 -0.00003 2.07659 A72 2.10719 0.00001 -0.00004 0.00006 0.00002 2.10721 A73 2.07084 0.00000 -0.00008 0.00009 0.00002 2.07085 A74 2.10516 -0.00002 0.00012 -0.00016 -0.00004 2.10512 A75 2.09150 -0.00001 0.00008 -0.00009 -0.00001 2.09150 A76 2.10186 -0.00000 0.00003 -0.00004 -0.00001 2.10185 A77 2.08981 0.00001 -0.00012 0.00013 0.00001 2.08983 A78 2.09235 -0.00001 0.00011 -0.00012 -0.00001 2.09234 A79 2.10136 0.00000 0.00001 -0.00001 -0.00000 2.10136 A80 2.08947 0.00001 -0.00011 0.00013 0.00001 2.08948 A81 2.09153 0.00001 -0.00013 0.00014 0.00001 2.09154 A82 2.09434 0.00001 0.00007 -0.00007 0.00000 2.09434 A83 2.09732 -0.00002 0.00006 -0.00007 -0.00002 2.09730 A84 3.14170 -0.00008 -0.00079 -0.00054 -0.00133 3.14036 A85 3.14204 -0.00003 -0.00033 -0.00020 -0.00053 3.14151 D1 0.00523 0.00001 0.00023 -0.00006 0.00016 0.00539 D2 -3.12604 -0.00000 0.00009 -0.00019 -0.00010 -3.12614 D3 -0.00499 -0.00000 -0.00004 -0.00010 -0.00014 -0.00513 D4 3.13342 0.00000 0.00006 0.00020 0.00026 3.13368 D5 -2.86838 -0.00003 0.00104 -0.00058 0.00046 -2.86792 D6 -0.79219 0.00001 0.00146 -0.00072 0.00074 -0.79145 D7 1.33305 0.00000 0.00080 -0.00042 0.00038 1.33344 D8 3.02361 0.00001 0.00008 0.00016 0.00024 3.02386 D9 0.01644 -0.00001 -0.00008 -0.00027 -0.00035 0.01608 D10 -1.01863 0.00001 0.00125 -0.00066 0.00059 -1.01804 D11 1.05345 0.00000 0.00126 -0.00027 0.00099 1.05443 D12 3.12354 -0.00000 0.00132 -0.00038 0.00093 3.12448 D13 1.95722 0.00002 0.00143 -0.00012 0.00130 1.95852 D14 -2.25388 0.00002 0.00144 0.00026 0.00170 -2.25218 D15 -0.18379 0.00001 0.00150 0.00015 0.00165 -0.18214 D16 -0.02304 0.00001 0.00007 0.00027 0.00034 -0.02269 D17 3.12252 0.00001 0.00122 -0.00054 0.00068 3.12320 D18 -3.01224 -0.00000 -0.00012 -0.00020 -0.00032 -3.01256 D19 0.13332 -0.00001 0.00103 -0.00102 0.00001 0.13332 D20 -0.00387 -0.00001 -0.00035 0.00021 -0.00014 -0.00401 D21 3.12700 0.00000 -0.00020 0.00034 0.00014 3.12713 D22 -0.00013 0.00000 0.00032 -0.00029 0.00002 -0.00011 D23 -3.13497 -0.00000 -0.00012 -0.00021 -0.00033 -3.13530 D24 -0.00508 0.00001 0.00008 0.00018 0.00027 -0.00481 D25 3.13090 0.00000 -0.00005 0.00019 0.00014 3.13104 D26 0.01838 -0.00000 -0.00001 -0.00016 -0.00016 0.01822 D27 -3.12738 0.00000 -0.00122 0.00070 -0.00051 -3.12790 D28 -0.00812 -0.00001 -0.00005 -0.00002 -0.00007 -0.00820 D29 3.13920 0.00000 0.00009 -0.00003 0.00006 3.13926 D30 -0.90292 -0.00000 -0.00081 0.00009 -0.00073 -0.90365 D31 1.24641 -0.00001 -0.00074 -0.00012 -0.00085 1.24556 D32 -2.98640 -0.00000 -0.00073 0.00006 -0.00067 -2.98707 D33 -2.96375 -0.00001 -0.00114 0.00007 -0.00107 -2.96482 D34 -0.81442 -0.00002 -0.00106 -0.00013 -0.00119 -0.81561 D35 1.23596 -0.00001 -0.00106 0.00005 -0.00101 1.23494 D36 1.19144 0.00001 -0.00049 -0.00002 -0.00051 1.19093 D37 -2.94241 0.00000 -0.00041 -0.00022 -0.00063 -2.94305 D38 -0.89204 0.00001 -0.00041 -0.00004 -0.00046 -0.89249 D39 1.29042 -0.00003 -0.00104 0.00017 -0.00087 1.28955 D40 -0.79159 -0.00001 -0.00111 0.00004 -0.00107 -0.79266 D41 -2.89430 -0.00001 -0.00121 0.00004 -0.00117 -2.89547 D42 -2.94744 -0.00000 -0.00078 -0.00002 -0.00080 -2.94824 D43 1.25373 0.00002 -0.00085 -0.00015 -0.00100 1.25274 D44 -0.84899 0.00001 -0.00095 -0.00014 -0.00109 -0.85008 D45 -0.83299 -0.00004 -0.00095 -0.00005 -0.00101 -0.83400 D46 -2.91500 -0.00002 -0.00102 -0.00018 -0.00121 -2.91621 D47 1.26547 -0.00003 -0.00112 -0.00018 -0.00130 1.26417 D48 -3.02834 -0.00003 -0.00151 -0.00012 -0.00163 -3.02997 D49 0.11647 -0.00002 -0.00213 0.00006 -0.00206 0.11440 D50 1.19633 -0.00003 -0.00171 0.00012 -0.00160 1.19473 D51 -1.94206 -0.00002 -0.00233 0.00030 -0.00203 -1.94409 D52 -0.92436 -0.00003 -0.00167 0.00018 -0.00149 -0.92585 D53 2.22044 -0.00002 -0.00228 0.00036 -0.00192 2.21852 D54 1.12839 0.00001 0.00012 -0.00003 0.00009 1.12848 D55 -0.96980 0.00001 0.00008 -0.00005 0.00003 -0.96977 D56 -3.06641 0.00001 0.00001 0.00007 0.00008 -3.06634 D57 -1.03483 -0.00000 -0.00000 0.00016 0.00016 -1.03467 D58 -3.13303 -0.00001 -0.00004 0.00014 0.00010 -3.13292 D59 1.05355 -0.00000 -0.00011 0.00026 0.00015 1.05370 D60 -3.10964 -0.00000 0.00033 -0.00018 0.00015 -3.10949 D61 1.07535 -0.00001 0.00030 -0.00020 0.00010 1.07545 D62 -1.02126 -0.00000 0.00022 -0.00008 0.00014 -1.02112 D63 1.86035 -0.00001 -0.00309 0.00006 -0.00303 1.85733 D64 -1.26974 -0.00002 -0.00324 -0.00008 -0.00332 -1.27306 D65 -2.26502 0.00000 -0.00312 -0.00008 -0.00320 -2.26823 D66 0.88807 -0.00001 -0.00327 -0.00023 -0.00350 0.88457 D67 -0.17089 0.00000 -0.00342 0.00015 -0.00326 -0.17416 D68 2.98220 -0.00001 -0.00357 0.00001 -0.00356 2.97864 D69 0.00788 -0.00002 -0.00045 0.00002 -0.00043 0.00745 D70 3.14139 0.00000 -0.00043 0.00007 -0.00036 3.14103 D71 -3.13680 -0.00003 0.00014 -0.00015 -0.00001 -3.13681 D72 -0.00328 -0.00001 0.00016 -0.00011 0.00005 -0.00323 D73 3.13962 0.00000 0.00043 -0.00004 0.00039 3.14002 D74 0.00486 -0.00000 0.00057 -0.00009 0.00048 0.00534 D75 0.00105 0.00001 -0.00015 0.00014 -0.00001 0.00104 D76 -3.13371 0.00001 -0.00001 0.00008 0.00007 -3.13364 D77 3.13659 0.00002 -0.00009 0.00008 -0.00001 3.13658 D78 -0.00160 0.00002 -0.00005 0.00003 -0.00002 -0.00162 D79 0.00296 0.00000 -0.00012 0.00004 -0.00008 0.00289 D80 -3.13523 -0.00000 -0.00007 -0.00001 -0.00008 -3.13531 D81 0.00131 -0.00000 0.00009 -0.00009 -0.00000 0.00130 D82 -3.14109 -0.00000 -0.00007 0.00007 0.00000 -3.14109 D83 3.13591 -0.00000 -0.00005 -0.00004 -0.00009 3.13582 D84 -0.00649 0.00000 -0.00021 0.00013 -0.00008 -0.00658 D85 0.00405 0.00000 -0.00014 0.00024 0.00010 0.00415 D86 -3.13404 -0.00001 -0.00025 -0.00009 -0.00034 -3.13438 D87 3.13825 0.00001 0.00034 0.00015 0.00049 3.13874 D88 0.00016 -0.00000 0.00023 -0.00017 0.00005 0.00021 D89 -3.02304 -0.00001 -0.00104 -0.00051 -0.00155 -3.02459 D90 0.11929 -0.00001 -0.00092 -0.00079 -0.00171 0.11758 D91 0.12622 -0.00001 -0.00154 -0.00042 -0.00196 0.12426 D92 -3.01464 -0.00002 -0.00142 -0.00070 -0.00212 -3.01675 D93 3.14126 -0.00000 0.00017 -0.00013 0.00004 3.14130 D94 -0.00037 0.00000 0.00005 0.00001 0.00006 -0.00031 D95 -0.00375 0.00000 0.00012 -0.00008 0.00004 -0.00371 D96 3.13781 0.00001 0.00000 0.00006 0.00006 3.13787 D97 3.13988 0.00000 -0.00016 0.00016 0.00000 3.13989 D98 -0.00168 -0.00000 -0.00004 0.00002 -0.00002 -0.00170 D99 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D100 3.14071 -0.00001 0.00012 -0.00015 -0.00003 3.14068 D101 -3.13639 -0.00000 -0.00006 -0.00020 -0.00026 -3.13665 D102 0.01482 -0.00000 -0.00013 -0.00023 -0.00036 0.01446 D103 0.00447 -0.00000 -0.00018 0.00007 -0.00011 0.00436 D104 -3.12751 -0.00000 -0.00025 0.00004 -0.00020 -3.12771 D105 3.13738 0.00000 0.00004 0.00021 0.00025 3.13763 D106 -0.00184 0.00000 0.00006 0.00015 0.00021 -0.00163 D107 -0.00349 -0.00000 0.00016 -0.00006 0.00010 -0.00340 D108 3.14047 -0.00000 0.00018 -0.00012 0.00006 3.14053 D109 -0.00252 -0.00000 0.00008 -0.00005 0.00003 -0.00249 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12958 -0.00000 0.00015 -0.00002 0.00013 3.12970 D112 -0.00740 0.00000 0.00007 0.00003 0.00010 -0.00730 D113 0.00059 0.00000 -0.00003 0.00002 -0.00001 0.00057 D114 -3.13985 -0.00000 -0.00001 -0.00006 -0.00007 -3.13992 D115 3.13976 0.00000 -0.00006 0.00009 0.00003 3.13979 D116 -0.00068 -0.00000 -0.00003 0.00001 -0.00002 -0.00070 D117 -0.00046 0.00000 0.00004 0.00001 0.00006 -0.00040 D118 -3.14006 0.00000 -0.00001 0.00009 0.00008 -3.13998 D119 3.13656 0.00000 0.00012 -0.00004 0.00008 3.13664 D120 -0.00305 0.00000 0.00007 0.00003 0.00010 -0.00294 D121 0.00142 -0.00000 -0.00007 0.00000 -0.00006 0.00135 D122 3.14102 -0.00000 -0.00001 -0.00007 -0.00008 3.14093 D123 -3.14132 0.00000 -0.00009 0.00008 -0.00001 -3.14133 D124 -0.00172 -0.00000 -0.00004 0.00001 -0.00003 -0.00175 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.021782 0.000006 NO RMS Displacement 0.004292 0.000004 NO Predicted change in Energy=-8.274071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733000 -1.599315 2.606054 2 9 0 -3.552878 -0.905659 1.747776 3 9 0 -6.931432 -0.944543 -1.481261 4 8 0 -0.781211 0.286297 -1.230909 5 7 0 -2.152621 1.985615 0.790416 6 7 0 1.554964 -1.056440 0.245469 7 7 0 -1.941222 2.720178 -0.322146 8 7 0 -3.758356 3.466420 0.780457 9 7 0 8.627240 0.835337 -1.736865 10 6 0 -1.498272 -0.197788 -0.124757 11 6 0 -0.869341 -1.562731 0.270637 12 6 0 -1.354374 0.807905 1.037135 13 6 0 -2.967711 -0.400481 -0.484549 14 6 0 -0.774361 -2.490423 -0.937353 15 6 0 0.483893 -1.385075 0.892029 16 6 0 -3.928771 -0.747833 0.456947 17 6 0 -3.409665 -0.245370 -1.795421 18 6 0 2.646046 -0.948420 1.075123 19 6 0 -5.262789 -0.936207 0.157867 20 6 0 -4.739545 -0.425706 -2.148986 21 6 0 -3.246155 2.434296 1.422392 22 6 0 2.385562 -1.205144 2.393703 23 6 0 -5.644083 -0.768015 -1.161436 24 6 0 3.939218 -0.573627 0.493737 25 6 0 -2.929077 3.595566 -0.278722 26 6 0 5.116432 -0.578484 1.248117 27 6 0 4.000250 -0.199757 -0.852190 28 6 0 6.322014 -0.215847 0.679854 29 6 0 5.201761 0.163710 -1.430513 30 6 0 6.371784 0.158676 -0.666612 31 6 0 7.616199 0.532205 -1.257974 32 1 0 -1.531242 -1.997851 1.020911 33 1 0 -0.307031 1.096942 1.107046 34 1 0 -1.673820 0.382432 1.983619 35 1 0 -0.088817 -2.068140 -1.667407 36 1 0 -1.751585 -2.618088 -1.400173 37 1 0 -0.403639 -3.467343 -0.632218 38 1 0 -0.998602 1.229118 -1.319092 39 1 0 -2.678810 0.017107 -2.545596 40 1 0 -5.974659 -1.200140 0.924316 41 1 0 -5.076770 -0.304560 -3.167369 42 1 0 -3.617876 1.986847 2.329023 43 1 0 3.059438 -1.181873 3.232490 44 1 0 -3.046563 4.352196 -1.035960 45 1 0 5.095669 -0.876254 2.287139 46 1 0 3.088621 -0.198488 -1.431079 47 1 0 7.228349 -0.223598 1.267797 48 1 0 5.242442 0.453167 -2.470685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425670 0.000000 3 F 8.710820 4.673630 0.000000 4 O 4.535489 4.239748 6.277170 0.000000 5 N 4.947229 3.352122 6.048420 2.975602 0.000000 6 N 2.557871 5.326323 8.661007 3.072515 4.826723 7 N 5.863774 4.475344 6.298883 2.845216 1.349839 8 N 7.011901 4.482521 5.885608 4.798143 2.184323 9 N 9.333141 12.787849 15.662235 9.438029 11.131743 10 C 3.794758 2.868601 5.649511 1.404310 2.456209 11 C 2.832491 3.132899 6.340367 2.383550 3.808903 12 C 3.551528 2.876584 6.365294 2.396793 1.443977 13 C 4.968329 2.362393 4.123169 2.410291 2.825484 14 C 3.952461 4.176309 6.371429 2.792203 4.991964 15 C 1.745233 4.154235 7.798309 2.983427 4.280547 16 C 5.203440 1.353678 3.579290 3.718255 3.276835 17 C 6.194177 3.607040 3.604218 2.740459 3.639232 18 C 2.535185 6.235459 9.912780 4.311426 5.631769 19 C 6.510209 2.335067 2.339055 4.848480 4.313967 20 C 7.344148 4.101620 2.349344 4.125315 4.598558 21 C 5.788329 3.369756 5.781784 4.210684 1.340345 22 C 1.712141 5.980968 10.094040 5.038914 5.774649 23 C 7.453337 3.585470 1.338177 4.976337 4.856183 24 C 3.974136 7.603576 11.054828 5.098659 6.614245 25 C 6.979938 4.975626 6.170701 4.058480 2.082758 26 C 4.701124 8.689859 12.358582 6.455665 7.721608 27 C 4.959147 8.019218 10.975068 4.821000 6.732891 28 C 6.071352 9.956395 13.448244 7.372854 8.756603 29 C 6.274708 9.374902 12.183808 5.987556 7.895492 30 C 6.752538 10.269420 13.373717 7.176353 8.838898 31 C 8.176340 11.655483 14.624098 8.401054 10.086533 32 H 2.792544 2.410027 6.044202 3.294020 4.038222 33 H 3.255533 3.867359 7.399303 2.519529 2.072727 34 H 3.179234 2.290341 6.434963 3.337541 2.055038 35 H 4.376945 5.001456 6.936750 2.492652 5.170408 36 H 4.822958 4.010817 5.444092 3.066876 5.114059 37 H 3.907414 4.705774 7.049644 3.819791 5.900642 38 H 5.138605 4.526288 6.320568 0.971570 2.520729 39 H 6.386922 4.477559 4.488026 2.324166 3.909076 40 H 6.926779 2.574845 2.601451 5.816046 4.977443 41 H 8.292299 5.180947 2.586950 4.748770 5.427671 42 H 5.645124 2.951045 5.838747 4.859183 2.124685 43 H 2.445199 6.782581 11.049583 6.068611 6.569800 44 H 7.935355 5.970811 6.583765 4.658473 3.120174 45 H 4.433668 8.665399 12.603835 6.947367 7.935249 46 H 4.879520 7.396940 10.047914 3.905212 6.097210 47 H 6.772968 10.813438 14.442177 8.405747 9.649410 48 H 7.093732 9.848831 12.293729 6.152177 8.226186 6 7 8 9 10 6 N 0.000000 7 N 5.177678 0.000000 8 N 6.998132 2.252684 0.000000 9 N 7.584560 10.828040 12.909783 0.000000 10 C 3.193212 2.957988 4.399297 10.304962 0.000000 11 C 2.476736 4.454619 5.822258 9.998292 1.554015 12 C 3.544964 2.418434 3.593427 10.359945 1.543411 13 C 4.627937 3.289159 4.144669 11.727678 1.526364 14 C 2.980123 5.374980 6.880340 10.004500 2.537821 15 C 1.293535 4.920214 6.445628 8.840555 2.524378 16 C 5.496482 4.072400 4.230086 12.844168 2.558956 17 C 5.428684 3.622339 4.531459 12.085464 2.539056 18 C 1.374938 6.037715 7.784215 6.845711 4.379330 19 C 6.819376 4.963101 4.694045 14.130156 3.846652 20 C 6.764029 4.589613 4.969207 13.432462 3.828224 21 C 6.051540 2.197269 1.318980 12.390121 3.518044 22 C 2.308011 6.442441 7.885036 7.757816 4.737254 23 C 7.340903 5.155878 5.025670 14.372631 4.311335 24 C 2.445283 6.789285 8.698093 5.379435 5.485443 25 C 6.482481 1.320624 1.351386 11.970527 4.057147 26 C 3.730657 7.947162 9.764313 4.820247 6.766390 27 C 2.813927 6.641390 8.735122 4.823185 5.546432 28 C 4.860047 8.826399 10.732338 3.501369 7.861591 29 C 4.194855 7.667217 9.802040 3.504118 6.835651 30 C 5.050757 8.705517 10.754297 2.586580 7.896737 31 C 6.443812 9.849229 11.922472 1.159064 9.213613 32 H 3.318468 4.922568 5.905600 10.900781 2.133979 33 H 2.974289 2.710731 4.199134 9.379631 2.147725 34 H 3.939107 3.294406 3.912016 10.961704 2.193792 35 H 2.717471 5.307460 7.077352 9.187201 2.804381 36 H 4.010007 5.449329 6.767830 10.943470 2.747491 37 H 3.227834 6.383238 7.831146 10.064297 3.485072 38 H 3.767270 2.026252 4.126727 9.642947 1.926699 39 H 5.183376 3.576920 4.911803 11.364432 2.701908 40 H 7.561528 5.761178 5.168121 14.981339 4.705667 41 H 7.496178 5.203460 5.616390 13.825541 4.698354 42 H 6.353037 3.221434 2.146375 12.953775 3.909781 43 H 3.346860 7.271042 8.608218 7.730721 5.745630 44 H 7.215917 2.096376 2.142573 12.212176 4.891815 45 H 4.091146 8.322291 9.976105 5.620867 7.053908 46 H 2.428785 5.920107 8.074871 5.642571 4.769284 47 H 5.824610 9.760880 11.600061 3.479402 8.837069 48 H 4.822230 7.833300 10.033144 3.484452 7.166892 11 12 13 14 15 11 C 0.000000 12 C 2.538246 0.000000 13 C 2.514814 2.525584 0.000000 14 C 1.526065 3.887671 3.063279 0.000000 15 C 1.499644 2.865212 3.844212 2.480250 0.000000 16 C 3.171575 3.063406 1.389498 3.864065 4.479618 17 C 3.529488 3.654720 1.392037 3.566703 4.866324 18 C 3.658213 4.369151 5.852101 4.257584 2.213390 19 C 4.439329 4.369296 2.442762 4.874534 5.810752 20 C 4.703816 4.809630 2.431128 4.631824 6.119842 21 C 4.790826 2.524363 3.427815 5.994250 5.364899 22 C 3.902520 4.458673 6.131015 4.767913 2.429762 23 C 5.047828 5.071375 2.785000 5.170212 6.492270 24 C 4.914299 5.497820 6.978015 5.285826 3.571604 25 C 5.581428 3.461535 4.001531 6.489674 6.150269 26 C 6.144403 6.621021 8.269655 6.567590 4.715698 27 C 5.179899 5.766882 6.980540 5.296350 4.100249 28 C 7.327834 7.752590 9.364237 7.625458 5.957833 29 C 6.537032 7.034712 8.243388 6.557566 5.481899 30 C 7.501704 7.938373 9.357990 7.626166 6.283294 31 C 8.872982 9.263624 10.653040 8.924158 7.692092 32 H 1.091032 2.811372 2.623251 2.156454 2.110183 33 H 2.844228 1.088741 3.443061 4.155377 2.613848 34 H 2.713881 1.085774 2.894643 4.194568 2.995225 35 H 2.149575 4.145819 3.531045 1.086864 2.710219 36 H 2.164196 4.223231 2.689817 1.088792 3.431017 37 H 2.158604 4.687044 4.000240 1.088538 2.728898 38 H 3.215334 2.419876 2.688764 3.745798 3.731066 39 H 3.701518 3.900699 2.122677 3.535687 4.877096 40 H 5.159752 5.039048 3.415566 5.672190 6.461280 41 H 5.577216 5.724654 3.413920 5.316172 6.969017 42 H 4.938715 2.860476 3.746764 6.229024 5.500847 43 H 4.934869 5.316065 7.124148 5.813598 3.486041 44 H 6.436914 4.441084 4.785208 7.210691 7.006964 45 H 6.333946 6.782474 8.539714 6.889133 4.844967 46 H 4.519121 5.181227 6.133179 4.518779 3.686384 47 H 8.268022 8.647563 10.347060 8.604915 6.854044 48 H 6.995183 7.479881 8.489998 6.871518 6.109891 16 17 18 19 20 16 C 0.000000 17 C 2.365397 0.000000 18 C 6.606860 6.738393 0.000000 19 C 1.380050 2.779687 7.961858 0.000000 20 C 2.748092 1.387844 8.075584 2.419910 0.000000 21 C 3.394701 4.190664 6.803043 4.126273 4.812958 22 C 6.620495 7.214886 1.368361 7.972989 8.485911 23 C 2.358361 2.380698 8.588421 1.383558 1.382252 24 C 7.870003 7.704160 1.466552 9.215270 9.073411 25 C 4.517269 4.157419 7.318654 5.116033 4.790231 26 C 9.081318 9.059162 2.503915 10.442454 10.426118 27 C 8.055036 7.469846 2.471619 9.347003 8.838368 28 C 10.267001 10.041585 3.769038 11.618910 11.419478 29 C 9.368033 8.628856 3.747896 10.641409 9.984648 30 C 10.401230 9.854654 4.259158 11.715025 11.224997 31 C 11.741627 11.066307 5.686653 13.039524 12.424811 32 H 2.762019 3.812006 4.307432 3.974466 4.776305 33 H 4.116166 4.455609 3.592379 5.440053 5.706784 34 H 2.948395 4.205762 4.610615 4.237084 5.208664 35 H 4.582722 3.790371 4.031714 5.602043 4.955682 36 H 3.418609 2.921513 5.315454 4.193420 3.780894 37 H 4.583511 4.557449 4.308198 5.535542 5.509285 38 H 3.955825 2.866048 4.874156 5.005331 4.173946 39 H 3.341078 1.079725 6.511216 3.859335 2.144764 40 H 2.146782 3.858465 8.625698 1.078825 3.401535 41 H 3.827540 2.159857 8.834884 3.389805 1.079584 42 H 3.328633 4.694378 7.030276 3.995486 5.208754 43 H 7.531740 8.246589 2.208988 8.875423 9.505589 44 H 5.386777 4.673996 8.059714 5.856970 5.189737 45 H 9.209051 9.455475 2.734016 10.575209 10.798779 46 H 7.287676 6.508661 2.653172 8.533172 7.864299 47 H 11.198823 11.070281 4.643274 12.560585 12.447721 48 H 9.701783 8.706485 4.612860 10.917854 10.025766 21 22 23 24 25 21 C 0.000000 22 C 6.775338 0.000000 23 C 4.762460 8.792343 0.000000 24 C 7.844717 2.534271 9.727129 0.000000 25 C 2.083956 7.644217 5.214527 8.071700 0.000000 26 C 8.890449 3.026999 11.028624 1.398194 9.191526 27 C 8.038802 3.762159 9.666008 1.398221 7.921421 28 C 9.956128 4.405865 12.119518 2.416685 10.051290 29 C 9.201191 4.942607 10.889116 2.416696 8.900269 30 C 10.101838 5.207254 12.061702 2.792857 9.923139 31 C 11.348703 6.611558 13.324226 4.220373 11.024789 32 H 4.769281 4.225434 4.815662 5.677346 5.910102 33 H 3.244443 3.768971 6.091650 4.604083 3.877963 34 H 2.645253 4.378029 5.194025 5.885574 4.125299 35 H 6.307740 4.833210 5.727767 4.809280 6.486378 36 H 5.977224 5.788428 4.316399 6.336557 6.422900 37 H 6.865178 4.696103 5.918505 5.338705 7.509160 38 H 3.744287 5.582387 5.059041 5.560423 3.226327 39 H 4.680770 7.179027 3.365288 7.306490 4.243433 40 H 4.571864 8.488369 2.155545 9.942981 5.807036 41 H 5.649636 9.350025 2.135510 9.734687 5.307340 42 H 1.077204 6.799578 4.886521 8.187428 3.140503 43 H 7.490905 1.076204 9.758543 2.940195 8.427031 44 H 3.124367 8.494386 5.742771 8.683596 1.076894 45 H 9.016294 2.732070 11.280366 2.155285 9.538206 46 H 7.429888 4.017039 8.755409 2.137560 7.206627 47 H 10.807569 5.067907 13.110953 3.397068 10.961343 48 H 9.546581 5.879969 11.032763 3.397131 9.025137 26 27 28 29 30 26 C 0.000000 27 C 2.408441 0.000000 28 C 1.381252 2.781727 0.000000 29 C 2.780862 1.382098 2.419231 0.000000 30 C 2.405307 2.405636 1.398469 1.397327 0.000000 31 C 3.709847 3.711539 2.447381 2.448483 1.427517 32 H 6.801308 6.110568 8.060117 7.484327 8.363979 33 H 5.678108 4.906394 6.771274 6.136523 6.973720 34 H 6.897234 6.369915 8.123490 7.679697 8.473814 35 H 6.149307 4.569015 7.073852 5.746955 6.906494 36 H 7.638265 6.263563 8.676422 7.489216 8.616128 37 H 6.507869 5.488146 7.584733 6.726242 7.684760 38 H 6.873982 5.219980 7.724968 6.292218 7.476239 39 H 8.689809 6.893801 9.564133 7.960421 9.244667 40 H 11.113218 10.181137 12.338427 11.502942 12.522463 41 H 11.111837 9.368208 12.030847 10.434756 11.727649 42 H 9.167193 8.540328 10.313731 9.759300 10.588170 43 H 2.921136 4.305147 4.253653 5.305067 5.288828 44 H 9.806279 8.391163 10.563204 9.259262 10.316360 45 H 1.081048 3.393078 2.126835 3.861828 3.379970 46 H 3.381495 1.079899 3.861499 2.143957 3.389857 47 H 2.141617 3.862064 1.080361 3.396755 2.149832 48 H 3.861305 2.142167 3.396903 1.080462 2.148678 31 32 33 34 35 31 C 0.000000 32 H 9.760644 0.000000 33 H 8.287933 3.329242 0.000000 34 H 9.840468 2.571552 1.773983 0.000000 35 H 8.142279 3.051652 4.214612 4.674134 0.000000 36 H 9.884329 2.508963 4.708964 4.523187 1.771625 37 H 8.983639 2.482686 4.885394 4.824597 1.768755 38 H 8.643160 4.021523 2.526240 3.475730 3.438160 39 H 10.387999 4.254049 4.487000 4.653736 3.439119 40 H 13.873531 4.515488 6.118168 4.703603 6.489499 41 H 12.863026 5.742794 6.556313 6.211659 5.499071 42 H 11.882213 4.684338 3.639623 2.544172 6.698406 43 H 6.623172 5.160547 4.587334 5.139111 5.891177 44 H 11.328554 6.844707 4.763842 5.173133 7.097022 45 H 4.572161 6.839390 5.871566 6.892198 6.628568 46 H 4.589428 5.531102 4.432908 5.888843 3.694260 47 H 2.664805 8.940881 7.651903 8.951440 8.096831 48 H 2.666766 8.005093 6.634098 8.226816 5.951854 36 37 38 39 40 36 H 0.000000 37 H 1.768601 0.000000 38 H 3.921040 4.783568 0.000000 39 H 3.019270 4.580263 2.407568 0.000000 40 H 5.024757 6.212832 5.974557 4.938077 0.000000 41 H 4.419530 6.186141 4.732838 2.498056 4.283708 42 H 6.212518 6.989168 4.554503 5.340752 4.205296 43 H 6.831562 5.670295 6.557246 8.231120 9.324319 44 H 7.098907 8.263973 3.745388 4.605132 6.576083 45 H 7.969639 6.743795 7.387667 9.197605 11.158600 46 H 5.411378 4.849687 4.330818 5.878085 9.417762 47 H 9.669068 8.507595 8.745576 10.618461 13.243528 48 H 7.713302 7.115377 6.393660 7.933599 11.835659 41 42 43 44 45 41 H 0.000000 42 H 6.131007 0.000000 43 H 10.388732 7.446044 0.000000 44 H 5.509086 4.152636 9.280563 0.000000 45 H 11.556686 9.171967 2.265684 10.231110 0.000000 46 H 8.348626 7.993195 4.766212 7.648878 4.279341 47 H 13.080260 11.119931 4.707242 11.481246 2.452212 48 H 10.370422 10.192871 6.321793 9.271918 4.942246 46 47 48 46 H 0.000000 47 H 4.941853 0.000000 48 H 2.478786 4.286967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890356 0.0625407 0.0605576 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9641967570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.9243558188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000061 -0.000423 -0.000129 Rot= 1.000000 0.000108 -0.000011 0.000016 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3464 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3649 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901759 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027716 -0.000007373 0.000030304 2 9 0.000012320 -0.000029252 -0.000017378 3 9 -0.000023848 -0.000002592 -0.000010944 4 8 -0.000006412 0.000021591 0.000016986 5 7 -0.000040726 -0.000002501 -0.000003663 6 7 -0.000014899 0.000003015 -0.000022601 7 7 -0.000013944 -0.000030601 0.000011221 8 7 -0.000040283 0.000035029 0.000016003 9 7 0.000015393 0.000011332 -0.000021416 10 6 -0.000005811 0.000022129 0.000010105 11 6 0.000000110 -0.000019584 0.000003647 12 6 0.000020452 0.000003728 -0.000016137 13 6 -0.000002043 -0.000000425 0.000040608 14 6 0.000007909 0.000015732 0.000018245 15 6 -0.000003885 -0.000002844 -0.000044045 16 6 0.000037055 0.000004650 -0.000021323 17 6 -0.000014238 -0.000002870 -0.000013198 18 6 0.000033465 0.000008524 0.000008528 19 6 -0.000038837 -0.000003280 -0.000033394 20 6 0.000017294 0.000012679 -0.000015752 21 6 0.000053731 -0.000011125 0.000018414 22 6 -0.000021676 -0.000006874 -0.000012688 23 6 0.000028510 -0.000006973 0.000053607 24 6 -0.000028605 0.000004910 -0.000013992 25 6 0.000033892 0.000000210 -0.000028865 26 6 -0.000017102 -0.000004325 0.000014980 27 6 -0.000000774 -0.000018173 0.000043445 28 6 0.000044131 0.000011805 -0.000015715 29 6 0.000006084 0.000014680 -0.000031907 30 6 -0.000014632 -0.000003721 0.000006856 31 6 -0.000010486 -0.000003083 0.000042655 32 1 -0.000017818 0.000008721 -0.000002548 33 1 -0.000011376 0.000005589 0.000013418 34 1 0.000001718 -0.000007315 0.000010551 35 1 0.000001975 -0.000003881 -0.000009807 36 1 0.000000897 0.000003903 -0.000004074 37 1 0.000002922 -0.000002103 -0.000004309 38 1 -0.000006535 -0.000010190 0.000000186 39 1 -0.000004805 0.000001531 -0.000005558 40 1 0.000004570 -0.000002376 0.000001532 41 1 0.000006896 0.000000496 -0.000000546 42 1 -0.000002319 -0.000013545 -0.000012570 43 1 -0.000006590 -0.000010446 0.000000558 44 1 -0.000003699 0.000003099 0.000007718 45 1 0.000003304 0.000005555 -0.000010094 46 1 0.000001211 0.000005497 -0.000006091 47 1 -0.000007967 -0.000000432 -0.000001034 48 1 -0.000002249 0.000001477 0.000010082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053731 RMS 0.000018000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049666 RMS 0.000012674 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= -6.66D-07 DEPred=-8.27D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.15D-02 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00375 0.00442 0.00601 0.00821 Eigenvalues --- 0.01073 0.01194 0.01317 0.01545 0.01645 Eigenvalues --- 0.01733 0.01737 0.01826 0.01848 0.02019 Eigenvalues --- 0.02111 0.02120 0.02180 0.02186 0.02190 Eigenvalues --- 0.02221 0.02225 0.02228 0.02238 0.02256 Eigenvalues --- 0.02261 0.02284 0.02288 0.02313 0.02316 Eigenvalues --- 0.02329 0.02353 0.02428 0.02525 0.02555 Eigenvalues --- 0.02769 0.02804 0.04013 0.04257 0.04752 Eigenvalues --- 0.04943 0.05464 0.05673 0.05690 0.05773 Eigenvalues --- 0.06077 0.06624 0.07710 0.09229 0.12585 Eigenvalues --- 0.15549 0.15943 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16010 0.16016 0.16150 0.16451 0.16793 Eigenvalues --- 0.17826 0.18074 0.18630 0.21986 0.22420 Eigenvalues --- 0.22475 0.22719 0.23084 0.23653 0.24007 Eigenvalues --- 0.24188 0.24514 0.24781 0.24922 0.24993 Eigenvalues --- 0.25001 0.25002 0.25140 0.25365 0.25984 Eigenvalues --- 0.27380 0.27797 0.29203 0.29365 0.30207 Eigenvalues --- 0.31233 0.32002 0.33248 0.34023 0.34848 Eigenvalues --- 0.34947 0.34980 0.34994 0.35260 0.35637 Eigenvalues --- 0.35851 0.35933 0.35954 0.35998 0.36036 Eigenvalues --- 0.36073 0.36146 0.36309 0.36378 0.36477 Eigenvalues --- 0.36686 0.39562 0.41344 0.42150 0.42886 Eigenvalues --- 0.43501 0.44338 0.45572 0.46155 0.46737 Eigenvalues --- 0.47290 0.47634 0.48002 0.48177 0.48399 Eigenvalues --- 0.48654 0.48895 0.49433 0.50311 0.52929 Eigenvalues --- 0.53671 0.53887 0.55786 0.57076 0.60824 Eigenvalues --- 0.63266 0.65924 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.62639587D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73859 0.36926 -0.00679 0.31054 -0.69319 RFO-DIIS coefs: 0.20732 -0.01237 0.08282 0.03244 -0.02862 Iteration 1 RMS(Cart)= 0.00271882 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000285 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 3.29801 0.00003 0.00002 0.00007 0.00010 3.29811 R2 3.23548 -0.00002 0.00005 -0.00010 -0.00005 3.23542 R3 2.55808 -0.00001 -0.00001 -0.00002 -0.00003 2.55805 R4 2.52879 0.00003 -0.00003 0.00006 0.00002 2.52881 R5 2.65376 -0.00002 0.00004 -0.00009 -0.00005 2.65371 R6 1.83600 -0.00001 0.00002 -0.00001 0.00001 1.83601 R7 2.55083 -0.00001 0.00009 -0.00010 -0.00001 2.55082 R8 2.72872 0.00000 0.00002 0.00003 0.00006 2.72878 R9 2.53289 -0.00003 0.00002 -0.00005 -0.00003 2.53285 R10 2.44443 0.00001 -0.00002 0.00002 0.00000 2.44443 R11 2.59826 0.00002 0.00004 0.00001 0.00005 2.59830 R12 2.49562 -0.00001 -0.00003 0.00002 -0.00001 2.49560 R13 2.49251 0.00004 0.00001 0.00004 0.00006 2.49257 R14 2.55375 0.00003 -0.00001 0.00003 0.00002 2.55377 R15 2.19031 0.00002 -0.00001 0.00002 0.00002 2.19033 R16 2.93666 0.00000 0.00018 -0.00012 0.00006 2.93672 R17 2.91662 -0.00001 0.00004 -0.00007 -0.00003 2.91660 R18 2.88441 -0.00001 0.00005 -0.00008 -0.00002 2.88439 R19 2.88385 -0.00002 0.00007 -0.00010 -0.00002 2.88382 R20 2.83392 -0.00001 0.00005 -0.00008 -0.00003 2.83389 R21 2.06175 0.00001 -0.00005 0.00001 -0.00005 2.06171 R22 2.05742 -0.00001 0.00001 -0.00002 -0.00001 2.05741 R23 2.05181 0.00001 -0.00000 0.00004 0.00004 2.05185 R24 2.62577 -0.00004 0.00004 -0.00007 -0.00004 2.62574 R25 2.63057 0.00001 0.00001 0.00001 0.00002 2.63059 R26 2.05387 0.00000 -0.00003 0.00003 -0.00000 2.05387 R27 2.05752 0.00000 -0.00001 -0.00000 -0.00001 2.05751 R28 2.05704 0.00000 -0.00001 0.00002 0.00000 2.05704 R29 2.60792 0.00002 -0.00003 0.00005 0.00002 2.60794 R30 2.62264 -0.00001 0.00001 -0.00003 -0.00001 2.62263 R31 2.04038 0.00000 -0.00001 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00002 0.00001 -0.00001 2.58582 R33 2.77138 -0.00002 0.00005 -0.00007 -0.00002 2.77136 R34 2.61455 -0.00003 0.00006 -0.00008 -0.00002 2.61452 R35 2.03868 -0.00000 0.00001 -0.00001 0.00000 2.03869 R36 2.61208 0.00002 -0.00001 0.00004 0.00003 2.61210 R37 2.04012 -0.00000 0.00001 -0.00001 -0.00000 2.04012 R38 2.03562 -0.00001 0.00001 -0.00002 -0.00001 2.03561 R39 2.03373 -0.00000 0.00002 -0.00002 -0.00000 2.03373 R40 2.64220 0.00001 0.00001 0.00001 0.00002 2.64223 R41 2.64226 -0.00002 0.00009 -0.00011 -0.00001 2.64224 R42 2.03503 0.00000 0.00002 -0.00001 0.00000 2.03504 R43 2.61019 0.00002 -0.00005 0.00007 0.00002 2.61021 R44 2.04288 -0.00001 0.00001 -0.00004 -0.00002 2.04286 R45 2.61179 0.00001 -0.00004 0.00005 0.00001 2.61179 R46 2.04071 0.00000 -0.00003 0.00002 -0.00001 2.04071 R47 2.64272 -0.00002 0.00006 -0.00006 -0.00001 2.64272 R48 2.04159 -0.00001 0.00002 -0.00003 -0.00001 2.04157 R49 2.64057 0.00001 0.00000 0.00001 0.00001 2.64058 R50 2.04178 -0.00001 0.00002 -0.00004 -0.00001 2.04176 R51 2.69762 -0.00000 -0.00003 0.00001 -0.00002 2.69760 A1 1.55849 -0.00000 0.00006 -0.00007 -0.00001 1.55848 A2 1.86686 -0.00001 0.00023 -0.00014 0.00009 1.86694 A3 2.09219 -0.00005 0.00001 -0.00000 0.00001 2.09220 A4 1.91158 0.00001 -0.00001 -0.00004 -0.00006 1.91152 A5 2.26983 0.00005 0.00002 0.00008 0.00010 2.26994 A6 1.95565 -0.00001 0.00009 -0.00010 -0.00001 1.95564 A7 1.78899 0.00002 0.00015 -0.00006 0.00010 1.78909 A8 1.79050 -0.00002 0.00027 -0.00026 0.00001 1.79051 A9 1.87186 0.00002 0.00002 -0.00010 -0.00008 1.87178 A10 1.89732 -0.00003 0.00004 0.00004 0.00008 1.89740 A11 1.93016 0.00001 0.00012 0.00001 0.00013 1.93029 A12 1.92096 0.00002 0.00009 0.00011 0.00020 1.92117 A13 1.91023 -0.00004 0.00005 -0.00005 0.00000 1.91023 A14 1.93236 0.00002 -0.00031 -0.00002 -0.00033 1.93203 A15 1.93662 0.00001 -0.00004 -0.00003 -0.00007 1.93655 A16 1.94612 0.00002 0.00008 -0.00000 0.00008 1.94620 A17 1.85431 -0.00002 0.00013 -0.00008 0.00004 1.85435 A18 1.92181 -0.00002 0.00008 -0.00015 -0.00007 1.92174 A19 1.91735 0.00001 -0.00014 0.00009 -0.00005 1.91731 A20 1.88572 0.00001 -0.00011 0.00018 0.00007 1.88579 A21 1.92974 -0.00004 -0.00002 -0.00006 -0.00007 1.92967 A22 1.90312 -0.00001 -0.00003 -0.00003 -0.00006 1.90306 A23 1.88168 0.00003 -0.00007 0.00006 -0.00001 1.88167 A24 1.88706 0.00001 0.00008 0.00013 0.00021 1.88727 A25 1.95354 0.00002 -0.00002 -0.00006 -0.00007 1.95346 A26 1.90824 -0.00001 0.00005 -0.00005 -0.00000 1.90824 A27 2.14045 -0.00001 -0.00007 -0.00004 -0.00011 2.14034 A28 2.10927 0.00002 0.00006 0.00005 0.00010 2.10937 A29 2.03346 -0.00000 0.00002 -0.00001 0.00001 2.03347 A30 1.91216 0.00001 0.00002 0.00009 0.00011 1.91227 A31 1.93039 -0.00000 0.00001 -0.00006 -0.00005 1.93034 A32 1.92290 -0.00000 -0.00003 0.00001 -0.00002 1.92287 A33 1.90303 -0.00000 0.00003 -0.00003 -0.00001 1.90302 A34 1.89882 -0.00001 -0.00002 -0.00002 -0.00003 1.89878 A35 1.89610 0.00000 -0.00001 0.00002 0.00001 1.89611 A36 1.98657 0.00000 -0.00009 0.00008 -0.00001 1.98657 A37 2.11906 -0.00001 0.00006 -0.00009 -0.00002 2.11904 A38 2.17750 0.00000 0.00003 0.00000 0.00003 2.17754 A39 2.07511 -0.00002 0.00003 -0.00005 -0.00002 2.07509 A40 2.04785 0.00001 0.00001 0.00001 0.00001 2.04786 A41 2.16020 0.00001 -0.00003 0.00004 0.00001 2.16021 A42 2.12899 -0.00000 0.00000 -0.00001 -0.00001 2.12898 A43 2.05608 0.00001 -0.00001 0.00006 0.00005 2.05613 A44 2.09810 -0.00001 0.00000 -0.00005 -0.00004 2.09806 A45 1.99946 -0.00000 -0.00001 0.00001 -0.00000 1.99946 A46 2.07214 0.00001 0.00006 -0.00002 0.00004 2.07218 A47 2.21157 -0.00000 -0.00005 0.00001 -0.00003 2.21153 A48 2.04480 -0.00001 0.00002 -0.00003 -0.00001 2.04479 A49 2.11446 -0.00000 0.00000 -0.00002 -0.00001 2.11445 A50 2.12392 0.00001 -0.00003 0.00005 0.00002 2.12394 A51 2.06830 -0.00000 -0.00001 0.00001 0.00000 2.06830 A52 2.12358 -0.00001 0.00002 -0.00004 -0.00002 2.12355 A53 2.09131 0.00001 -0.00001 0.00004 0.00002 2.09134 A54 1.92762 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-0.00002 -0.00066 -2.94890 D43 1.25274 0.00001 -0.00065 -0.00003 -0.00068 1.25206 D44 -0.85008 0.00001 -0.00075 -0.00003 -0.00077 -0.85085 D45 -0.83400 -0.00003 -0.00072 -0.00001 -0.00074 -0.83473 D46 -2.91621 -0.00000 -0.00073 -0.00002 -0.00076 -2.91696 D47 1.26417 -0.00001 -0.00083 -0.00002 -0.00085 1.26331 D48 -3.02997 -0.00002 -0.00143 -0.00007 -0.00150 -3.03147 D49 0.11440 -0.00001 -0.00173 0.00006 -0.00167 0.11273 D50 1.19473 -0.00002 -0.00156 0.00008 -0.00148 1.19325 D51 -1.94409 -0.00001 -0.00186 0.00020 -0.00166 -1.94574 D52 -0.92585 -0.00004 -0.00150 -0.00002 -0.00153 -0.92737 D53 2.21852 -0.00003 -0.00180 0.00010 -0.00170 2.21682 D54 1.12848 0.00001 0.00020 -0.00011 0.00009 1.12857 D55 -0.96977 0.00001 0.00015 -0.00008 0.00006 -0.96971 D56 -3.06634 0.00001 0.00017 -0.00007 0.00010 -3.06623 D57 -1.03467 -0.00000 0.00007 0.00002 0.00009 -1.03458 D58 -3.13292 -0.00000 0.00002 0.00004 0.00006 -3.13286 D59 1.05370 -0.00000 0.00004 0.00006 0.00010 1.05380 D60 -3.10949 -0.00000 0.00025 -0.00017 0.00007 -3.10941 D61 1.07545 -0.00000 0.00019 -0.00015 0.00005 1.07549 D62 -1.02112 -0.00000 0.00022 -0.00013 0.00009 -1.02103 D63 1.85733 -0.00000 -0.00171 0.00028 -0.00143 1.85590 D64 -1.27306 -0.00000 -0.00189 0.00021 -0.00168 -1.27474 D65 -2.26823 0.00000 -0.00165 0.00014 -0.00151 -2.26974 D66 0.88457 0.00000 -0.00182 0.00006 -0.00176 0.88281 D67 -0.17416 0.00000 -0.00185 0.00028 -0.00157 -0.17573 D68 2.97864 0.00000 -0.00202 0.00020 -0.00182 2.97682 D69 0.00745 -0.00001 -0.00029 -0.00001 -0.00030 0.00716 D70 3.14103 0.00000 -0.00024 0.00004 -0.00019 3.14083 D71 -3.13681 -0.00002 -0.00000 -0.00013 -0.00013 -3.13694 D72 -0.00323 -0.00001 0.00005 -0.00008 -0.00003 -0.00326 D73 3.14002 -0.00000 0.00024 -0.00002 0.00022 3.14024 D74 0.00534 -0.00000 0.00023 0.00006 0.00030 0.00564 D75 0.00104 0.00001 -0.00004 0.00010 0.00006 0.00110 D76 -3.13364 0.00001 -0.00005 0.00018 0.00013 -3.13350 D77 3.13658 0.00002 0.00001 0.00006 0.00007 3.13665 D78 -0.00162 0.00001 0.00001 0.00004 0.00005 -0.00157 D79 0.00289 0.00000 -0.00004 0.00002 -0.00003 0.00286 D80 -3.13531 -0.00000 -0.00005 -0.00000 -0.00005 -3.13536 D81 0.00130 -0.00000 0.00002 -0.00006 -0.00004 0.00127 D82 -3.14109 -0.00000 -0.00005 0.00008 0.00002 -3.14106 D83 3.13582 -0.00000 0.00003 -0.00014 -0.00011 3.13571 D84 -0.00658 0.00000 -0.00004 -0.00001 -0.00005 -0.00662 D85 0.00415 0.00000 -0.00001 0.00006 0.00006 0.00421 D86 -3.13438 -0.00000 -0.00014 -0.00012 -0.00026 -3.13464 D87 3.13874 0.00000 0.00019 0.00015 0.00034 3.13907 D88 0.00021 -0.00000 0.00006 -0.00004 0.00002 0.00023 D89 -3.02459 -0.00001 -0.00067 -0.00041 -0.00108 -3.02567 D90 0.11758 -0.00001 -0.00059 -0.00064 -0.00123 0.11635 D91 0.12426 -0.00001 -0.00086 -0.00050 -0.00137 0.12290 D92 -3.01675 -0.00001 -0.00079 -0.00072 -0.00152 -3.01827 D93 3.14130 -0.00000 0.00007 -0.00005 0.00001 3.14131 D94 -0.00031 0.00000 0.00002 0.00003 0.00005 -0.00025 D95 -0.00371 0.00000 0.00007 -0.00003 0.00004 -0.00367 D96 3.13787 0.00001 0.00003 0.00005 0.00008 3.13795 D97 3.13989 0.00000 -0.00006 0.00008 0.00002 3.13990 D98 -0.00170 -0.00000 -0.00001 -0.00001 -0.00002 -0.00172 D99 -0.00092 -0.00000 0.00001 -0.00006 -0.00004 -0.00097 D100 3.14068 -0.00000 0.00006 -0.00014 -0.00008 3.14060 D101 -3.13665 -0.00000 -0.00003 -0.00018 -0.00021 -3.13686 D102 0.01446 -0.00000 -0.00010 -0.00018 -0.00028 0.01418 D103 0.00436 -0.00000 -0.00010 0.00004 -0.00006 0.00430 D104 -3.12771 -0.00000 -0.00017 0.00004 -0.00013 -3.12784 D105 3.13763 0.00000 0.00003 0.00017 0.00020 3.13783 D106 -0.00163 0.00000 0.00004 0.00013 0.00016 -0.00147 D107 -0.00340 0.00000 0.00010 -0.00004 0.00005 -0.00334 D108 3.14053 -0.00000 0.00011 -0.00009 0.00002 3.14054 D109 -0.00249 0.00000 0.00004 -0.00002 0.00002 -0.00247 D110 -3.13950 0.00000 -0.00001 0.00001 0.00000 -3.13949 D111 3.12970 0.00000 0.00011 -0.00003 0.00009 3.12979 D112 -0.00730 0.00000 0.00006 0.00001 0.00007 -0.00723 D113 0.00057 0.00000 -0.00003 0.00003 -0.00001 0.00057 D114 -3.13992 -0.00000 -0.00001 -0.00004 -0.00005 -3.13997 D115 3.13979 0.00000 -0.00004 0.00008 0.00003 3.13982 D116 -0.00070 -0.00000 -0.00002 0.00001 -0.00001 -0.00071 D117 -0.00040 0.00000 0.00002 0.00001 0.00003 -0.00037 D118 -3.13998 0.00000 -0.00002 0.00006 0.00004 -3.13994 D119 3.13664 0.00000 0.00008 -0.00003 0.00005 3.13669 D120 -0.00294 0.00000 0.00004 0.00002 0.00006 -0.00289 D121 0.00135 -0.00000 -0.00003 -0.00001 -0.00004 0.00131 D122 3.14093 -0.00000 0.00001 -0.00006 -0.00005 3.14088 D123 -3.14133 0.00000 -0.00005 0.00005 0.00001 -3.14133 D124 -0.00175 0.00000 -0.00001 0.00001 -0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.012760 0.000006 NO RMS Displacement 0.002718 0.000004 NO Predicted change in Energy=-3.596462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733432 -1.596133 2.606575 2 9 0 -3.552708 -0.911203 1.746550 3 9 0 -6.930702 -0.946254 -1.483127 4 8 0 -0.781211 0.288579 -1.229099 5 7 0 -2.155149 1.985816 0.791640 6 7 0 1.555581 -1.055703 0.245450 7 7 0 -1.943085 2.720664 -0.320603 8 7 0 -3.760996 3.466537 0.780866 9 7 0 8.628761 0.829999 -1.739188 10 6 0 -1.498635 -0.196782 -0.123774 11 6 0 -0.868828 -1.561522 0.271053 12 6 0 -1.356653 0.808337 1.038833 13 6 0 -2.967709 -0.400388 -0.484488 14 6 0 -0.773435 -2.488611 -0.937354 15 6 0 0.484398 -1.383410 0.892297 16 6 0 -3.928571 -0.750800 0.456048 17 6 0 -3.409569 -0.242862 -1.795115 18 6 0 2.646661 -0.947109 1.075072 19 6 0 -5.262354 -0.939883 0.156313 20 6 0 -4.739199 -0.423741 -2.149310 21 6 0 -3.249105 2.434327 1.422970 22 6 0 2.386041 -1.202463 2.393886 23 6 0 -5.643578 -0.769133 -1.162668 24 6 0 3.940037 -0.573511 0.493393 25 6 0 -2.931027 3.595972 -0.277753 26 6 0 5.116962 -0.576714 1.248256 27 6 0 4.001654 -0.202686 -0.853342 28 6 0 6.322819 -0.215485 0.679650 29 6 0 5.203420 0.159360 -1.432037 30 6 0 6.373139 0.155936 -0.667650 31 6 0 7.617832 0.527944 -1.259362 32 1 0 -1.530395 -1.997391 1.021149 33 1 0 -0.309579 1.097917 1.110422 34 1 0 -1.677244 0.382177 1.984641 35 1 0 -0.088169 -2.065732 -1.667322 36 1 0 -1.750641 -2.616563 -1.400120 37 1 0 -0.402199 -3.465473 -0.632655 38 1 0 -0.999108 1.231336 -1.316784 39 1 0 -2.678861 0.021898 -2.544627 40 1 0 -5.974070 -1.206285 0.922053 41 1 0 -5.076332 -0.300732 -3.167500 42 1 0 -3.621355 1.986795 2.329338 43 1 0 3.059897 -1.178734 3.232675 44 1 0 -3.048052 4.352730 -1.034937 45 1 0 5.095775 -0.872011 2.287962 46 1 0 3.090286 -0.202653 -1.432634 47 1 0 7.228899 -0.221958 1.267990 48 1 0 5.244523 0.446415 -2.472850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424903 0.000000 3 F 8.711312 4.673638 0.000000 4 O 4.534168 4.239712 6.277386 0.000000 5 N 4.946539 3.355256 6.047934 2.975181 0.000000 6 N 2.557910 5.326237 8.661233 3.072782 4.828942 7 N 5.862324 4.478221 6.298736 2.844354 1.349836 8 N 7.011684 4.487821 5.886037 4.797758 2.184352 9 N 9.333166 12.789462 15.662615 9.439327 11.137043 10 C 3.794089 2.868401 5.649505 1.404285 2.456161 11 C 2.832507 3.131009 6.340506 2.383486 3.809099 12 C 3.550739 2.877558 6.364660 2.396830 1.444007 13 C 4.968191 2.362348 4.123174 2.410372 2.825371 14 C 3.953049 4.173238 6.370924 2.792483 4.991899 15 C 1.745284 4.153427 7.798554 2.982890 4.281241 16 C 5.203232 1.353661 3.579300 3.718320 3.278219 17 C 6.194406 3.607015 3.604230 2.740633 3.637564 18 C 2.535189 6.235732 9.913136 4.311199 5.633806 19 C 6.510292 2.335073 2.339057 4.848621 4.314867 20 C 7.344565 4.101599 2.349362 4.125513 4.597006 21 C 5.788448 3.374826 5.781685 4.210487 1.340328 22 C 1.712113 5.981021 10.094482 5.037928 5.775355 23 C 7.453682 3.585453 1.338190 4.976523 4.855739 24 C 3.974117 7.604319 11.055249 5.099055 6.617431 25 C 6.978937 4.979851 6.171073 4.057784 2.082832 26 C 4.701019 8.690417 12.358933 6.455577 7.723902 27 C 4.959234 8.020588 10.975697 4.822690 6.738081 28 C 6.071283 9.957325 13.448697 7.373239 8.759807 29 C 6.274786 9.376529 12.184495 5.989465 7.901216 30 C 6.752525 10.270812 13.374304 7.177573 8.843625 31 C 8.176316 11.657084 14.624745 8.402508 10.091737 32 H 2.792758 2.407438 6.044799 3.294018 4.038432 33 H 3.253344 3.867701 7.398946 2.520084 2.072708 34 H 3.179916 2.290608 6.433426 3.337628 2.055068 35 H 4.377413 4.999050 6.935951 2.493017 5.170488 36 H 4.823433 4.007148 5.443331 3.067392 5.113642 37 H 3.908541 4.702193 7.049193 3.819987 5.900678 38 H 5.137025 4.527181 6.320869 0.971575 2.520143 39 H 6.387225 4.477554 4.488012 2.324394 3.906651 40 H 6.926772 2.574852 2.601471 5.816172 4.979023 41 H 8.292850 5.180927 2.586986 4.748974 5.425532 42 H 5.646096 2.956813 5.838617 4.859303 2.124682 43 H 2.445130 6.782822 11.050109 6.067500 6.570368 44 H 7.934053 5.974976 6.584457 4.657637 3.120246 45 H 4.433498 8.665501 12.604077 6.946629 7.936123 46 H 4.879729 7.398555 10.048666 3.907841 6.103391 47 H 6.772833 10.814209 14.442560 8.405829 9.652022 48 H 7.093836 9.850773 12.294518 6.154779 8.232970 6 7 8 9 10 6 N 0.000000 7 N 5.178999 0.000000 8 N 7.000237 2.252634 0.000000 9 N 7.584493 10.832863 12.915420 0.000000 10 C 3.194105 2.957662 4.399608 10.306696 0.000000 11 C 2.476746 4.454346 5.822878 9.998232 1.554046 12 C 3.547564 2.418463 3.593527 10.364669 1.543398 13 C 4.628434 3.289023 4.145302 11.728863 1.526352 14 C 2.979357 5.374478 6.880522 10.002870 2.537777 15 C 1.293536 4.920084 6.446531 8.840506 2.524461 16 C 5.496658 4.073869 4.233146 12.845411 2.558852 17 C 5.429303 3.620393 4.529770 12.086171 2.539128 18 C 1.374962 6.038728 7.786199 6.845706 4.379920 19 C 6.819502 4.964332 4.696879 14.131118 3.846587 20 C 6.764504 4.587996 4.967603 13.432886 3.828259 21 C 6.054079 2.197208 1.319010 12.395838 3.518422 22 C 2.308025 6.442105 7.885902 7.757884 4.737163 23 C 7.341173 5.155716 5.026166 14.373213 4.311316 24 C 2.445325 6.791561 8.701180 5.379442 5.486526 25 C 6.483940 1.320617 1.351398 11.975604 4.057146 26 C 3.730748 7.948477 9.766497 4.820415 6.767048 27 C 2.813940 6.646030 8.740284 4.822995 5.548467 28 C 4.860149 8.828740 10.735495 3.501598 7.862632 29 C 4.194886 7.672555 9.807910 3.503863 6.837831 30 C 5.050811 8.709642 10.759134 2.586578 7.898420 31 C 6.443856 9.853955 11.927932 1.159072 9.215463 32 H 3.318394 4.922465 5.906592 10.900553 2.134023 33 H 2.977428 2.710993 4.198958 9.385413 2.147868 34 H 3.942517 3.294441 3.912080 10.967278 2.193743 35 H 2.716757 5.306972 7.077378 9.185602 2.804449 36 H 4.009400 5.448704 6.767742 10.941926 2.747346 37 H 3.226602 6.382789 7.831495 10.061497 3.485036 38 H 3.767965 2.025232 4.126049 9.645484 1.926739 39 H 5.184232 3.573652 4.908712 11.365038 2.702089 40 H 7.561488 5.763155 5.172320 14.982367 4.705568 41 H 7.496698 5.201047 5.613557 13.825636 4.698404 42 H 6.356103 3.221388 2.146369 12.959800 3.910461 43 H 3.346882 7.270552 8.608977 7.730892 5.745450 44 H 7.216923 2.096393 2.142607 12.216938 4.891724 45 H 4.091279 8.322107 9.976809 5.621100 7.053980 46 H 2.428782 5.925978 8.081002 5.642256 4.771932 47 H 5.824711 9.762579 11.602589 3.479848 8.837844 48 H 4.822220 7.840031 10.040277 3.484030 7.169521 11 12 13 14 15 11 C 0.000000 12 C 2.538442 0.000000 13 C 2.514831 2.525277 0.000000 14 C 1.526054 3.887843 3.062777 0.000000 15 C 1.499630 2.866129 3.844335 2.480168 0.000000 16 C 3.170728 3.063546 1.389480 3.862181 4.479376 17 C 3.530336 3.653867 1.392048 3.567681 4.866827 18 C 3.658226 4.371433 5.852545 4.257128 2.213402 19 C 4.438769 4.369167 2.442760 4.872891 5.810641 20 C 4.704517 4.808731 2.431123 4.632474 6.120319 21 C 4.791600 2.524436 3.428292 5.994613 5.366169 22 C 3.902502 4.459512 6.131150 4.767979 2.429765 23 C 5.047937 5.070774 2.784992 5.169687 6.492481 24 C 4.914345 5.501085 6.978766 5.285022 3.571624 25 C 5.581540 3.461641 4.001871 6.489409 6.150479 26 C 6.144466 6.623437 8.270151 6.567269 4.715730 27 C 5.179990 5.771824 6.981917 5.294713 4.100300 28 C 7.327930 7.755741 9.365005 7.624869 5.957888 29 C 6.537136 7.039952 8.244909 6.555857 5.481956 30 C 7.501794 7.942758 9.359193 7.624952 6.283335 31 C 8.873074 9.268317 10.654384 8.922817 7.692125 32 H 1.091008 2.811159 2.623592 2.156390 2.110206 33 H 2.844277 1.088736 3.443009 4.155927 2.614376 34 H 2.714385 1.085792 2.893839 4.194800 2.997200 35 H 2.149641 4.146396 3.530471 1.086863 2.710174 36 H 2.164146 4.222992 2.689065 1.088787 3.430924 37 H 2.158578 4.687249 3.999818 1.088539 2.728830 38 H 3.215316 2.419855 2.688983 3.746052 3.730647 39 H 3.702903 3.899731 2.122718 3.537886 4.877863 40 H 5.158826 5.039135 3.415557 5.669952 6.460965 41 H 5.578201 5.723573 3.413910 5.317452 6.969639 42 H 4.939989 2.860601 3.747467 6.229862 5.502779 43 H 4.934837 5.316701 7.124265 5.813721 3.486038 44 H 6.436847 4.441179 4.785559 7.210226 7.006835 45 H 6.334022 6.783636 8.539829 6.889389 4.845019 46 H 4.519254 5.187052 6.134931 4.516552 3.686481 47 H 8.268102 8.650186 10.347649 8.604569 6.854080 48 H 6.995275 7.485882 8.491844 6.869348 6.109932 16 17 18 19 20 16 C 0.000000 17 C 2.365396 0.000000 18 C 6.607224 6.738832 0.000000 19 C 1.380062 2.779698 7.962204 0.000000 20 C 2.748086 1.387836 8.075982 2.419916 0.000000 21 C 3.397300 4.189171 6.805527 4.128303 4.811457 22 C 6.620691 7.215099 1.368357 7.973307 8.486230 23 C 2.358353 2.380703 8.588785 1.383546 1.382266 24 C 7.870694 7.704758 1.466542 9.215848 9.073888 25 C 4.519733 4.155482 7.319858 5.118347 4.788560 26 C 9.081826 9.059541 2.503911 10.442913 10.426446 27 C 8.056265 7.470929 2.471629 9.347979 8.839170 28 C 10.267792 10.042140 3.769054 11.619590 11.419923 29 C 9.369446 8.630017 3.747917 10.642538 9.985498 30 C 10.402409 9.855536 4.259158 11.715991 11.225659 31 C 11.742966 11.067282 5.686642 13.040623 12.425536 32 H 2.761263 3.813268 4.307413 3.974139 4.777511 33 H 4.116196 4.455308 3.594820 5.439939 5.706386 34 H 2.947662 4.204542 4.614160 4.235993 5.207171 35 H 4.581096 3.790895 4.031295 5.600480 4.955859 36 H 3.416110 2.922759 5.315065 4.191166 3.781697 37 H 4.581487 4.558597 4.307439 5.533732 5.510168 38 H 3.956458 2.865726 4.874242 5.005944 4.173807 39 H 3.341091 1.079722 6.511711 3.859344 2.144729 40 H 2.146786 3.858477 8.625983 1.078827 3.401551 41 H 3.827534 2.159836 8.835262 3.389816 1.079584 42 H 3.331370 4.693328 7.033420 3.997544 5.207547 43 H 7.532030 8.246728 2.208997 8.875861 9.505876 44 H 5.389283 4.672048 8.060409 5.859519 5.188110 45 H 9.209203 9.455591 2.734026 10.575413 10.798937 46 H 7.289166 6.510078 2.653226 8.534334 7.865325 47 H 11.199467 11.070684 4.643271 12.561156 12.448054 48 H 9.703475 8.707912 4.612867 10.919194 10.026792 21 22 23 24 25 21 C 0.000000 22 C 6.776710 0.000000 23 C 4.762476 8.792704 0.000000 24 C 7.848246 2.534238 9.727614 0.000000 25 C 2.083999 7.644204 5.214897 8.074080 0.000000 26 C 8.893142 3.026873 11.028998 1.398207 9.192940 27 C 8.044187 3.762214 9.666802 1.398214 7.926107 28 C 9.959707 4.405786 12.120038 2.416718 10.053731 29 C 9.207156 4.942659 10.889997 2.416716 8.905723 30 C 10.106896 5.207226 12.062433 2.792866 9.927406 31 C 11.354273 6.611518 13.325042 4.220371 11.029723 32 H 4.770278 4.225493 4.816218 5.677287 5.910552 33 H 3.244148 3.769004 6.091335 4.607996 3.878054 34 H 2.645287 4.380508 5.192579 5.889907 4.125394 35 H 6.308087 4.833256 5.726991 4.808518 6.485957 36 H 5.977183 5.788463 4.315593 6.335871 6.422508 37 H 6.865720 4.696322 5.918042 5.337268 7.508990 38 H 3.743785 5.581370 5.059322 5.561417 3.225430 39 H 4.678335 7.179221 3.365277 7.307112 4.239848 40 H 4.574976 8.488684 2.155548 9.943523 5.810449 41 H 5.647275 9.350356 2.135537 9.735063 5.304458 42 H 1.077199 6.801789 4.886577 8.191490 3.140530 43 H 7.492179 1.076202 9.758960 2.940172 8.426868 44 H 3.124419 8.493902 5.743392 8.685449 1.076896 45 H 9.017599 2.731863 11.280564 2.155298 9.538098 46 H 7.436129 4.017193 8.756378 2.137567 7.212455 47 H 10.810571 5.067772 13.111376 3.397088 10.963120 48 H 9.553582 5.880038 11.033806 3.397136 9.032042 26 27 28 29 30 26 C 0.000000 27 C 2.408428 0.000000 28 C 1.381264 2.781732 0.000000 29 C 2.780872 1.382102 2.419253 0.000000 30 C 2.405297 2.405625 1.398465 1.397334 0.000000 31 C 3.709821 3.711524 2.447349 2.448480 1.427506 32 H 6.801269 6.110504 8.060074 7.484248 8.363894 33 H 5.680733 4.912705 6.774901 6.143138 6.979082 34 H 6.900940 6.375429 8.127805 7.685498 8.479063 35 H 6.149078 4.567292 7.073362 5.745199 6.905335 36 H 7.637987 6.262162 8.675908 7.487706 8.615049 37 H 6.507218 5.485289 7.583563 6.723198 7.682514 38 H 6.874212 5.222913 7.725908 6.295536 7.478495 39 H 8.690176 6.894938 9.564652 7.961603 9.245525 40 H 11.113674 10.182058 12.339121 11.504043 12.523433 41 H 11.112080 9.368820 12.031146 10.435364 11.728094 42 H 9.170523 8.545967 10.317854 9.765455 10.593578 43 H 2.920936 4.305243 4.253522 5.305161 5.288805 44 H 9.807132 8.395425 10.565114 9.264385 10.320215 45 H 1.081035 3.393064 2.126812 3.861826 3.379937 46 H 3.381496 1.079895 3.861500 2.143920 3.389825 47 H 2.141616 3.862063 1.080355 3.396779 2.149844 48 H 3.861308 2.142163 3.396924 1.080455 2.148698 31 32 33 34 35 31 C 0.000000 32 H 9.760539 0.000000 33 H 8.293647 3.328558 0.000000 34 H 9.845976 2.571425 1.773993 0.000000 35 H 8.141009 3.051650 4.215870 4.674854 0.000000 36 H 9.883118 2.508870 4.709229 4.522658 1.771617 37 H 8.981148 2.482571 4.885838 4.824975 1.768735 38 H 8.645791 4.021552 2.526773 3.475680 3.438510 39 H 10.388931 4.255733 4.486725 4.652667 3.440865 40 H 13.874650 4.514633 6.118111 4.702661 6.487476 41 H 12.863495 5.744311 6.555820 6.210050 5.499776 42 H 11.888075 4.685852 3.639192 2.544245 6.699229 43 H 6.623136 5.160604 4.586989 5.141453 5.891270 44 H 11.333156 6.845058 4.763991 5.173225 7.096301 45 H 4.572106 6.839403 5.872398 6.894837 6.628915 46 H 4.589387 5.531079 4.440461 5.894840 3.691709 47 H 2.664794 8.940824 7.654773 8.955331 8.096607 48 H 2.666795 8.004982 6.641712 8.233117 5.949568 36 37 38 39 40 36 H 0.000000 37 H 1.768601 0.000000 38 H 3.921489 4.783759 0.000000 39 H 3.022079 4.582640 2.406639 0.000000 40 H 5.021825 6.210217 5.975336 4.938087 0.000000 41 H 4.421191 6.187774 4.732456 2.497985 4.283737 42 H 6.212836 6.990249 4.554240 5.338974 4.208500 43 H 6.831649 5.670631 6.556031 8.231166 9.324821 44 H 7.098428 8.263574 3.744424 4.601258 6.579820 45 H 7.969869 6.744165 7.386870 9.197715 11.158804 46 H 5.409491 4.845968 4.335076 5.879626 9.418830 47 H 9.668768 8.506850 8.746040 10.618815 13.244129 48 H 7.711349 7.111585 6.398087 7.935073 11.836959 41 42 43 44 45 41 H 0.000000 42 H 6.129026 0.000000 43 H 10.389002 7.448202 0.000000 44 H 5.506038 4.152670 9.279906 0.000000 45 H 11.556824 9.174030 2.265251 10.230419 0.000000 46 H 8.349433 7.999514 4.766421 7.654336 4.279353 47 H 13.080462 11.123536 4.707015 11.482463 2.452169 48 H 10.371153 10.199881 6.321924 9.278669 4.942236 46 47 48 46 H 0.000000 47 H 4.941848 0.000000 48 H 2.478725 4.286998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0625170 0.0605471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8315183209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.7916791282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000088 -0.000365 -0.000190 Rot= 1.000000 0.000060 -0.000009 0.000003 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3327 2783. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901788 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011475 0.000000787 0.000015463 2 9 -0.000003085 -0.000016855 -0.000000624 3 9 -0.000014761 -0.000001528 -0.000008972 4 8 -0.000005154 0.000004406 0.000013930 5 7 -0.000043426 0.000017127 -0.000012493 6 7 -0.000012706 0.000012140 -0.000001963 7 7 0.000007299 -0.000024914 -0.000008344 8 7 -0.000028980 0.000017387 0.000019501 9 7 0.000010879 0.000000627 0.000007601 10 6 0.000001447 0.000008269 0.000004924 11 6 0.000001275 -0.000004704 -0.000005653 12 6 0.000023808 0.000001560 -0.000006975 13 6 -0.000003862 -0.000003445 0.000015835 14 6 0.000004686 0.000009505 0.000009941 15 6 0.000001329 -0.000005876 -0.000031742 16 6 0.000024050 0.000001699 -0.000019885 17 6 -0.000007261 -0.000001193 -0.000003628 18 6 0.000022780 0.000004007 0.000003590 19 6 -0.000031255 -0.000003917 -0.000024638 20 6 0.000010117 0.000007617 -0.000009068 21 6 0.000032042 0.000009554 0.000007657 22 6 -0.000013879 -0.000010820 -0.000009051 23 6 0.000021133 -0.000004329 0.000036893 24 6 -0.000015790 0.000000387 -0.000010735 25 6 0.000026367 -0.000021648 0.000009716 26 6 -0.000010432 0.000001554 0.000003489 27 6 0.000001017 -0.000011618 0.000032030 28 6 0.000013710 0.000005994 -0.000014507 29 6 0.000009318 0.000010049 -0.000015883 30 6 0.000000119 -0.000008009 0.000025617 31 6 -0.000012491 0.000017084 -0.000015339 32 1 -0.000008660 0.000006423 -0.000001229 33 1 -0.000004130 0.000001559 0.000009055 34 1 0.000004822 -0.000002856 0.000002848 35 1 0.000001179 0.000001071 -0.000005857 36 1 -0.000000568 0.000000762 -0.000006840 37 1 0.000003101 -0.000001656 -0.000005212 38 1 -0.000006976 -0.000005633 0.000002823 39 1 -0.000000729 0.000002455 -0.000004074 40 1 0.000004347 -0.000002698 -0.000000362 41 1 0.000003736 0.000001282 0.000000656 42 1 -0.000004800 -0.000015903 -0.000006216 43 1 -0.000003712 -0.000007588 -0.000000822 44 1 -0.000003688 0.000000062 0.000008925 45 1 0.000001327 0.000002979 -0.000002221 46 1 -0.000001542 0.000005007 -0.000003869 47 1 -0.000003816 0.000000409 -0.000000545 48 1 0.000000338 0.000003428 0.000006251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043426 RMS 0.000012291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033263 RMS 0.000007543 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= -2.92D-07 DEPred=-3.60D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 7.57D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00382 0.00453 0.00624 0.00868 Eigenvalues --- 0.01013 0.01201 0.01329 0.01569 0.01636 Eigenvalues --- 0.01734 0.01798 0.01820 0.01847 0.02041 Eigenvalues --- 0.02112 0.02122 0.02181 0.02189 0.02203 Eigenvalues --- 0.02220 0.02225 0.02229 0.02238 0.02256 Eigenvalues --- 0.02261 0.02284 0.02287 0.02314 0.02318 Eigenvalues --- 0.02331 0.02392 0.02470 0.02526 0.02596 Eigenvalues --- 0.02749 0.03027 0.04010 0.04332 0.04810 Eigenvalues --- 0.04992 0.05503 0.05654 0.05684 0.05772 Eigenvalues --- 0.06096 0.06765 0.07741 0.09235 0.12571 Eigenvalues --- 0.15591 0.15882 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16027 0.16134 0.16458 0.16780 Eigenvalues --- 0.17935 0.18463 0.18672 0.21994 0.22420 Eigenvalues --- 0.22653 0.22850 0.23019 0.23617 0.23974 Eigenvalues --- 0.24188 0.24477 0.24815 0.24901 0.24998 Eigenvalues --- 0.25001 0.25101 0.25245 0.25442 0.26055 Eigenvalues --- 0.27597 0.27698 0.29203 0.29501 0.30224 Eigenvalues --- 0.31649 0.32054 0.33187 0.33961 0.34911 Eigenvalues --- 0.34943 0.34987 0.35004 0.35256 0.35690 Eigenvalues --- 0.35837 0.35932 0.35944 0.35999 0.36036 Eigenvalues --- 0.36084 0.36147 0.36307 0.36385 0.36479 Eigenvalues --- 0.36610 0.39583 0.41362 0.42151 0.42881 Eigenvalues --- 0.43491 0.44488 0.45590 0.46098 0.46772 Eigenvalues --- 0.47299 0.47450 0.47989 0.48186 0.48340 Eigenvalues --- 0.48766 0.48955 0.49386 0.50279 0.52793 Eigenvalues --- 0.53403 0.53965 0.55841 0.57273 0.60643 Eigenvalues --- 0.63255 0.66008 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.94371288D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90422 0.12353 -0.05359 -0.12003 0.18762 RFO-DIIS coefs: -0.31416 0.11337 0.09140 0.06765 0.00000 Iteration 1 RMS(Cart)= 0.00229011 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29811 0.00001 0.00006 0.00000 0.00006 3.29817 R2 3.23542 -0.00001 -0.00000 -0.00003 -0.00003 3.23539 R3 2.55805 0.00000 0.00002 0.00000 0.00003 2.55807 R4 2.52881 0.00002 -0.00003 0.00003 -0.00000 2.52881 R5 2.65371 -0.00002 0.00002 -0.00004 -0.00002 2.65370 R6 1.83601 -0.00001 -0.00001 -0.00000 -0.00002 1.83599 R7 2.55082 -0.00002 0.00002 -0.00004 -0.00002 2.55080 R8 2.72878 0.00000 -0.00009 0.00003 -0.00006 2.72872 R9 2.53285 -0.00002 0.00002 -0.00004 -0.00002 2.53283 R10 2.44443 -0.00000 -0.00001 -0.00000 -0.00001 2.44442 R11 2.59830 0.00001 0.00005 -0.00001 0.00003 2.59834 R12 2.49560 -0.00001 -0.00002 0.00001 -0.00001 2.49560 R13 2.49257 0.00000 -0.00000 0.00001 0.00000 2.49257 R14 2.55377 0.00002 0.00004 0.00001 0.00005 2.55382 R15 2.19033 0.00001 0.00001 -0.00000 0.00001 2.19033 R16 2.93672 -0.00001 0.00009 -0.00008 0.00001 2.93673 R17 2.91660 -0.00000 -0.00006 0.00001 -0.00005 2.91655 R18 2.88439 0.00000 0.00005 -0.00002 0.00003 2.88441 R19 2.88382 -0.00001 0.00004 -0.00005 -0.00001 2.88381 R20 2.83389 -0.00001 0.00003 -0.00004 -0.00001 2.83388 R21 2.06171 0.00000 0.00001 0.00001 0.00002 2.06173 R22 2.05741 -0.00000 0.00000 -0.00001 -0.00001 2.05740 R23 2.05185 0.00000 -0.00004 0.00001 -0.00003 2.05182 R24 2.62574 -0.00001 -0.00004 0.00001 -0.00003 2.62570 R25 2.63059 0.00000 0.00009 -0.00004 0.00005 2.63064 R26 2.05387 0.00000 0.00001 0.00000 0.00001 2.05388 R27 2.05751 0.00000 -0.00002 0.00002 0.00000 2.05751 R28 2.05704 0.00000 -0.00001 0.00001 0.00001 2.05705 R29 2.60794 0.00002 -0.00001 0.00004 0.00003 2.60797 R30 2.62263 -0.00001 -0.00003 -0.00001 -0.00004 2.62259 R31 2.04038 0.00000 -0.00001 0.00002 0.00000 2.04038 R32 2.58582 -0.00000 -0.00002 0.00001 -0.00001 2.58581 R33 2.77136 -0.00001 0.00001 -0.00003 -0.00002 2.77134 R34 2.61452 -0.00002 0.00002 -0.00006 -0.00004 2.61448 R35 2.03869 -0.00000 0.00001 -0.00001 -0.00000 2.03869 R36 2.61210 0.00001 0.00004 -0.00000 0.00003 2.61214 R37 2.04012 -0.00000 0.00001 -0.00001 -0.00000 2.04012 R38 2.03561 -0.00000 -0.00001 0.00001 0.00000 2.03561 R39 2.03373 -0.00000 0.00001 -0.00002 -0.00000 2.03373 R40 2.64223 0.00000 0.00001 -0.00001 -0.00000 2.64223 R41 2.64224 -0.00002 0.00008 -0.00009 -0.00001 2.64223 R42 2.03504 -0.00000 0.00000 -0.00000 -0.00000 2.03504 R43 2.61021 0.00001 -0.00001 0.00004 0.00002 2.61023 R44 2.04286 -0.00000 -0.00001 -0.00000 -0.00001 2.04285 R45 2.61179 0.00001 -0.00004 0.00005 0.00001 2.61180 R46 2.04071 0.00000 -0.00002 0.00003 0.00001 2.04071 R47 2.64272 -0.00001 0.00004 -0.00006 -0.00001 2.64270 R48 2.04157 -0.00000 0.00000 -0.00001 -0.00001 2.04157 R49 2.64058 -0.00000 0.00002 -0.00002 0.00001 2.64059 R50 2.04176 -0.00001 0.00001 -0.00002 -0.00001 2.04175 R51 2.69760 0.00001 -0.00004 0.00004 0.00000 2.69760 A1 1.55848 -0.00000 0.00001 -0.00003 -0.00002 1.55847 A2 1.86694 -0.00001 -0.00005 -0.00001 -0.00007 1.86688 A3 2.09220 -0.00003 -0.00009 0.00000 -0.00008 2.09211 A4 1.91152 0.00002 0.00004 0.00002 0.00005 1.91158 A5 2.26994 0.00002 0.00006 -0.00000 0.00006 2.26999 A6 1.95564 -0.00000 0.00001 -0.00002 -0.00000 1.95564 A7 1.78909 -0.00002 0.00002 -0.00006 -0.00004 1.78905 A8 1.79051 -0.00002 0.00008 -0.00010 -0.00003 1.79048 A9 1.87178 0.00001 0.00019 -0.00010 0.00010 1.87187 A10 1.89740 -0.00002 0.00001 -0.00006 -0.00005 1.89735 A11 1.93029 -0.00000 0.00003 -0.00016 -0.00014 1.93016 A12 1.92117 0.00000 -0.00024 0.00010 -0.00014 1.92103 A13 1.91023 -0.00001 -0.00009 0.00004 -0.00005 1.91019 A14 1.93203 0.00002 0.00010 0.00017 0.00026 1.93230 A15 1.93655 0.00001 0.00013 -0.00004 0.00009 1.93665 A16 1.94620 -0.00000 -0.00001 -0.00002 -0.00004 1.94617 A17 1.85435 -0.00001 -0.00012 0.00001 -0.00011 1.85424 A18 1.92174 -0.00001 0.00004 -0.00005 -0.00001 1.92173 A19 1.91731 0.00000 -0.00000 0.00005 0.00005 1.91736 A20 1.88579 0.00000 -0.00005 0.00005 0.00000 1.88580 A21 1.92967 -0.00001 -0.00005 0.00005 0.00000 1.92967 A22 1.90306 -0.00001 0.00002 -0.00004 -0.00002 1.90304 A23 1.88167 0.00001 0.00009 0.00002 0.00011 1.88178 A24 1.88727 0.00000 -0.00003 -0.00002 -0.00006 1.88722 A25 1.95346 0.00001 0.00000 0.00003 0.00003 1.95349 A26 1.90824 -0.00001 -0.00002 -0.00005 -0.00007 1.90817 A27 2.14034 0.00002 0.00004 0.00013 0.00017 2.14051 A28 2.10937 -0.00001 -0.00001 -0.00012 -0.00013 2.10924 A29 2.03347 -0.00001 -0.00003 -0.00002 -0.00004 2.03343 A30 1.91227 0.00000 0.00001 -0.00002 -0.00001 1.91225 A31 1.93034 0.00000 0.00003 -0.00000 0.00003 1.93037 A32 1.92287 0.00000 -0.00002 0.00003 0.00001 1.92288 A33 1.90302 -0.00000 -0.00000 -0.00002 -0.00002 1.90300 A34 1.89878 -0.00000 0.00001 -0.00000 0.00000 1.89879 A35 1.89611 -0.00000 -0.00003 0.00001 -0.00001 1.89609 A36 1.98657 0.00000 -0.00003 0.00003 -0.00000 1.98656 A37 2.11904 -0.00001 0.00001 -0.00004 -0.00003 2.11901 A38 2.17754 0.00001 0.00002 0.00001 0.00003 2.17757 A39 2.07509 0.00001 -0.00002 0.00005 0.00003 2.07512 A40 2.04786 -0.00001 -0.00001 -0.00006 -0.00006 2.04780 A41 2.16021 0.00000 0.00002 0.00001 0.00003 2.16024 A42 2.12898 0.00000 0.00001 0.00001 0.00002 2.12900 A43 2.05613 0.00000 -0.00004 0.00001 -0.00003 2.05610 A44 2.09806 -0.00000 0.00003 -0.00002 0.00001 2.09807 A45 1.99946 -0.00000 -0.00000 -0.00001 -0.00001 1.99945 A46 2.07218 0.00000 0.00004 -0.00003 0.00001 2.07218 A47 2.21153 0.00000 -0.00004 0.00005 0.00001 2.21154 A48 2.04479 -0.00000 0.00001 -0.00001 0.00000 2.04480 A49 2.11445 -0.00000 -0.00002 -0.00001 -0.00003 2.11442 A50 2.12394 0.00001 0.00000 0.00002 0.00002 2.12396 A51 2.06830 0.00000 -0.00000 0.00001 0.00000 2.06830 A52 2.12355 -0.00000 0.00001 -0.00001 -0.00001 2.12355 A53 2.09134 0.00000 -0.00001 0.00001 0.00000 2.09134 A54 1.92764 0.00000 -0.00007 0.00006 -0.00001 1.92763 A55 2.14047 -0.00001 -0.00005 -0.00010 -0.00014 2.14032 A56 2.21507 0.00000 0.00012 0.00004 0.00016 2.21522 A57 1.92461 0.00001 0.00000 0.00003 0.00003 1.92465 A58 2.10904 -0.00001 0.00002 -0.00004 -0.00002 2.10902 A59 2.24953 -0.00000 -0.00003 0.00001 -0.00002 2.24951 A60 2.06802 0.00000 0.00002 0.00001 0.00003 2.06805 A61 2.08455 -0.00001 0.00000 -0.00001 -0.00001 2.08453 A62 2.13062 0.00000 -0.00002 0.00001 -0.00002 2.13060 A63 2.12660 0.00001 -0.00006 0.00007 0.00000 2.12661 A64 2.08112 0.00000 0.00002 -0.00002 -0.00000 2.08112 A65 2.07546 -0.00001 0.00004 -0.00004 -0.00000 2.07546 A66 2.00576 0.00002 -0.00006 0.00008 0.00003 2.00579 A67 2.12263 -0.00001 0.00001 -0.00001 0.00001 2.12263 A68 2.15478 -0.00001 0.00004 -0.00007 -0.00003 2.15475 A69 2.10831 0.00000 -0.00003 0.00003 0.00000 2.10831 A70 2.09829 0.00000 0.00001 -0.00001 -0.00000 2.09829 A71 2.07655 -0.00000 0.00001 -0.00001 0.00000 2.07655 A72 2.10724 0.00001 -0.00001 0.00002 0.00001 2.10725 A73 2.07088 -0.00000 0.00003 -0.00003 -0.00000 2.07088 A74 2.10506 -0.00001 -0.00002 0.00001 -0.00001 2.10505 A75 2.09147 0.00000 -0.00002 0.00002 -0.00001 2.09146 A76 2.10184 -0.00000 -0.00002 0.00002 -0.00000 2.10184 A77 2.08986 0.00000 0.00004 -0.00003 0.00001 2.08987 A78 2.09231 -0.00000 -0.00004 0.00003 -0.00001 2.09230 A79 2.10136 0.00000 0.00000 0.00001 0.00001 2.10137 A80 2.08952 0.00000 0.00004 -0.00003 0.00000 2.08952 A81 2.09157 -0.00000 0.00006 -0.00005 0.00001 2.09158 A82 2.09431 0.00001 -0.00003 0.00002 -0.00001 2.09431 A83 2.09730 -0.00000 -0.00003 0.00003 -0.00000 2.09730 A84 3.14101 -0.00002 -0.00037 0.00000 -0.00037 3.14064 A85 3.14147 0.00001 -0.00012 0.00055 0.00043 3.14190 D1 0.00551 -0.00000 0.00006 -0.00022 -0.00016 0.00535 D2 -3.12625 -0.00000 -0.00005 0.00006 0.00002 -3.12623 D3 -0.00523 0.00000 -0.00005 0.00020 0.00016 -0.00507 D4 3.13387 0.00000 -0.00006 0.00010 0.00005 3.13392 D5 -2.86777 -0.00001 -0.00011 -0.00022 -0.00033 -2.86810 D6 -0.79106 -0.00001 -0.00028 -0.00019 -0.00046 -0.79152 D7 1.33356 0.00001 -0.00013 -0.00012 -0.00026 1.33331 D8 3.02417 0.00001 0.00019 0.00008 0.00027 3.02444 D9 0.01600 0.00000 0.00014 -0.00005 0.00009 0.01610 D10 -1.01750 0.00001 -0.00038 0.00007 -0.00031 -1.01781 D11 1.05516 0.00000 -0.00044 0.00005 -0.00039 1.05478 D12 3.12517 -0.00000 -0.00041 -0.00001 -0.00042 3.12475 D13 1.95954 0.00001 -0.00033 0.00023 -0.00010 1.95944 D14 -2.25098 0.00001 -0.00039 0.00021 -0.00018 -2.25116 D15 -0.18098 0.00000 -0.00036 0.00015 -0.00021 -0.18119 D16 -0.02261 -0.00000 -0.00016 0.00010 -0.00006 -0.02267 D17 3.12337 -0.00001 -0.00010 -0.00040 -0.00050 3.12287 D18 -3.01292 -0.00001 -0.00020 -0.00005 -0.00024 -3.01316 D19 0.13307 -0.00001 -0.00013 -0.00055 -0.00068 0.13238 D20 -0.00412 0.00000 -0.00005 0.00016 0.00011 -0.00401 D21 3.12726 0.00000 0.00006 -0.00013 -0.00007 3.12719 D22 -0.00007 -0.00000 0.00001 0.00000 0.00002 -0.00006 D23 -3.13552 -0.00000 0.00022 -0.00009 0.00014 -3.13538 D24 -0.00476 -0.00000 -0.00008 -0.00002 -0.00010 -0.00487 D25 3.13106 -0.00000 -0.00002 -0.00001 -0.00002 3.13104 D26 0.01817 0.00000 0.00010 -0.00010 -0.00000 0.01817 D27 -3.12804 0.00001 0.00003 0.00043 0.00046 -3.12758 D28 -0.00820 0.00000 -0.00001 0.00008 0.00007 -0.00813 D29 3.13928 -0.00000 -0.00008 0.00007 -0.00001 3.13927 D30 -0.90447 0.00000 0.00077 0.00014 0.00091 -0.90356 D31 1.24465 -0.00000 0.00091 0.00003 0.00094 1.24559 D32 -2.98783 -0.00000 0.00078 0.00009 0.00086 -2.98696 D33 -2.96580 0.00001 0.00078 0.00021 0.00099 -2.96482 D34 -0.81668 0.00001 0.00091 0.00011 0.00102 -0.81566 D35 1.23403 0.00001 0.00078 0.00016 0.00094 1.23497 D36 1.19022 -0.00001 0.00087 -0.00009 0.00078 1.19100 D37 -2.94384 -0.00001 0.00101 -0.00020 0.00081 -2.94303 D38 -0.89313 -0.00001 0.00087 -0.00014 0.00073 -0.89240 D39 1.28883 -0.00001 0.00057 -0.00004 0.00054 1.28936 D40 -0.79340 -0.00000 0.00060 -0.00001 0.00059 -0.79281 D41 -2.89631 -0.00000 0.00065 0.00005 0.00070 -2.89561 D42 -2.94890 -0.00001 0.00068 -0.00013 0.00055 -2.94835 D43 1.25206 0.00000 0.00071 -0.00010 0.00060 1.25266 D44 -0.85085 0.00000 0.00076 -0.00005 0.00071 -0.85014 D45 -0.83473 -0.00001 0.00047 0.00010 0.00057 -0.83416 D46 -2.91696 0.00000 0.00050 0.00013 0.00063 -2.91633 D47 1.26331 -0.00000 0.00055 0.00019 0.00074 1.26405 D48 -3.03147 -0.00001 0.00112 0.00000 0.00113 -3.03034 D49 0.11273 -0.00000 0.00127 0.00008 0.00135 0.11408 D50 1.19325 -0.00001 0.00092 0.00019 0.00112 1.19437 D51 -1.94574 -0.00001 0.00107 0.00027 0.00134 -1.94440 D52 -0.92737 -0.00002 0.00122 -0.00007 0.00115 -0.92623 D53 2.21682 -0.00001 0.00137 0.00000 0.00137 2.21819 D54 1.12857 0.00000 0.00021 -0.00013 0.00008 1.12865 D55 -0.96971 0.00000 0.00019 -0.00010 0.00009 -0.96962 D56 -3.06623 0.00000 0.00021 -0.00013 0.00008 -3.06615 D57 -1.03458 0.00000 0.00010 -0.00004 0.00007 -1.03452 D58 -3.13286 0.00000 0.00008 -0.00000 0.00008 -3.13278 D59 1.05380 0.00000 0.00011 -0.00004 0.00007 1.05387 D60 -3.10941 -0.00000 0.00014 -0.00011 0.00003 -3.10938 D61 1.07549 -0.00000 0.00012 -0.00007 0.00005 1.07554 D62 -1.02103 -0.00000 0.00014 -0.00011 0.00004 -1.02099 D63 1.85590 -0.00000 0.00135 0.00007 0.00142 1.85732 D64 -1.27474 -0.00000 0.00124 0.00037 0.00162 -1.27312 D65 -2.26974 0.00000 0.00154 -0.00003 0.00151 -2.26823 D66 0.88281 0.00000 0.00143 0.00027 0.00171 0.88451 D67 -0.17573 0.00000 0.00153 0.00004 0.00157 -0.17416 D68 2.97682 0.00001 0.00142 0.00035 0.00177 2.97858 D69 0.00716 -0.00001 0.00020 0.00007 0.00027 0.00742 D70 3.14083 0.00000 0.00014 0.00005 0.00018 3.14102 D71 -3.13694 -0.00001 0.00006 -0.00001 0.00005 -3.13688 D72 -0.00326 -0.00000 -0.00000 -0.00003 -0.00003 -0.00329 D73 3.14024 -0.00000 -0.00019 -0.00003 -0.00022 3.14002 D74 0.00564 -0.00000 -0.00030 0.00002 -0.00028 0.00536 D75 0.00110 0.00000 -0.00006 0.00004 -0.00001 0.00109 D76 -3.13350 0.00000 -0.00016 0.00009 -0.00007 -3.13357 D77 3.13665 0.00001 0.00001 -0.00002 -0.00002 3.13664 D78 -0.00157 0.00001 0.00001 -0.00002 -0.00001 -0.00158 D79 0.00286 0.00000 0.00007 -0.00000 0.00007 0.00292 D80 -3.13536 -0.00000 0.00007 0.00000 0.00007 -3.13529 D81 0.00127 -0.00000 0.00005 -0.00003 0.00002 0.00128 D82 -3.14106 -0.00000 0.00002 0.00002 0.00004 -3.14102 D83 3.13571 -0.00000 0.00016 -0.00008 0.00007 3.13578 D84 -0.00662 0.00000 0.00013 -0.00003 0.00010 -0.00652 D85 0.00421 -0.00000 0.00003 -0.00017 -0.00013 0.00407 D86 -3.13464 -0.00000 0.00004 -0.00005 -0.00001 -3.13465 D87 3.13907 -0.00000 -0.00020 -0.00007 -0.00027 3.13881 D88 0.00023 -0.00000 -0.00019 0.00004 -0.00014 0.00009 D89 -3.02567 -0.00001 0.00053 -0.00041 0.00012 -3.02555 D90 0.11635 -0.00001 0.00064 -0.00047 0.00017 0.11652 D91 0.12290 -0.00001 0.00077 -0.00052 0.00025 0.12315 D92 -3.01827 -0.00001 0.00088 -0.00057 0.00031 -3.01796 D93 3.14131 -0.00000 -0.00002 -0.00000 -0.00002 3.14129 D94 -0.00025 0.00000 -0.00008 0.00002 -0.00006 -0.00031 D95 -0.00367 0.00000 -0.00002 -0.00001 -0.00003 -0.00370 D96 3.13795 0.00000 -0.00008 0.00001 -0.00007 3.13788 D97 3.13990 0.00000 -0.00003 0.00002 -0.00002 3.13988 D98 -0.00172 -0.00000 0.00002 -0.00000 0.00002 -0.00170 D99 -0.00097 -0.00000 -0.00001 -0.00003 -0.00004 -0.00101 D100 3.14060 -0.00000 0.00005 -0.00005 -0.00000 3.14060 D101 -3.13686 -0.00000 0.00016 -0.00008 0.00009 -3.13678 D102 0.01418 -0.00000 0.00017 -0.00009 0.00008 0.01425 D103 0.00430 -0.00000 0.00005 -0.00002 0.00003 0.00433 D104 -3.12784 -0.00000 0.00006 -0.00004 0.00002 -3.12782 D105 3.13783 0.00000 -0.00015 0.00007 -0.00008 3.13775 D106 -0.00147 0.00000 -0.00011 0.00005 -0.00006 -0.00152 D107 -0.00334 0.00000 -0.00005 0.00002 -0.00003 -0.00337 D108 3.14054 0.00000 -0.00001 0.00000 -0.00000 3.14054 D109 -0.00247 0.00000 -0.00002 0.00001 -0.00001 -0.00248 D110 -3.13949 -0.00000 -0.00002 0.00000 -0.00002 -3.13951 D111 3.12979 0.00000 -0.00003 0.00003 0.00000 3.12979 D112 -0.00723 0.00000 -0.00002 0.00002 -0.00001 -0.00724 D113 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.13997 -0.00000 0.00003 -0.00001 0.00002 -3.13995 D115 3.13982 -0.00000 -0.00004 0.00001 -0.00002 3.13980 D116 -0.00071 -0.00000 -0.00001 0.00000 -0.00001 -0.00072 D117 -0.00037 0.00000 -0.00002 0.00000 -0.00002 -0.00039 D118 -3.13994 -0.00000 -0.00004 -0.00001 -0.00005 -3.13999 D119 3.13669 0.00000 -0.00002 0.00001 -0.00001 3.13667 D120 -0.00289 0.00000 -0.00004 -0.00000 -0.00004 -0.00293 D121 0.00131 -0.00000 0.00003 -0.00001 0.00002 0.00134 D122 3.14088 0.00000 0.00004 0.00001 0.00005 3.14093 D123 -3.14133 -0.00000 0.00000 0.00001 0.00001 -3.14132 D124 -0.00176 0.00000 0.00002 0.00002 0.00004 -0.00172 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009126 0.000006 NO RMS Displacement 0.002290 0.000004 NO Predicted change in Energy=-1.330444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733068 -1.599449 2.605816 2 9 0 -3.552737 -0.906886 1.747633 3 9 0 -6.931584 -0.944983 -1.481090 4 8 0 -0.781540 0.286672 -1.230904 5 7 0 -2.153004 1.985603 0.790419 6 7 0 1.555000 -1.056201 0.245236 7 7 0 -1.941671 2.719991 -0.322253 8 7 0 -3.758083 3.467139 0.780898 9 7 0 8.627646 0.834446 -1.736902 10 6 0 -1.498422 -0.197621 -0.124772 11 6 0 -0.869307 -1.562585 0.270410 12 6 0 -1.354674 0.807958 1.037186 13 6 0 -2.967863 -0.400486 -0.484466 14 6 0 -0.774224 -2.490090 -0.937693 15 6 0 0.483933 -1.384938 0.891742 16 6 0 -3.928751 -0.748491 0.456912 17 6 0 -3.409996 -0.244912 -1.795261 18 6 0 2.646102 -0.948308 1.074949 19 6 0 -5.262787 -0.937018 0.157885 20 6 0 -4.739842 -0.425375 -2.148774 21 6 0 -3.246085 2.434817 1.422739 22 6 0 2.385590 -1.205304 2.393461 23 6 0 -5.644240 -0.768327 -1.161273 24 6 0 3.939316 -0.573535 0.493697 25 6 0 -2.929067 3.595869 -0.278586 26 6 0 5.116301 -0.577451 1.248461 27 6 0 4.000713 -0.200757 -0.852502 28 6 0 6.322003 -0.214986 0.680286 29 6 0 5.202310 0.162536 -1.430774 30 6 0 6.372085 0.158412 -0.666469 31 6 0 7.616599 0.531757 -1.257717 32 1 0 -1.531193 -1.997850 1.020593 33 1 0 -0.307407 1.097182 1.107308 34 1 0 -1.674131 0.382330 1.983601 35 1 0 -0.088615 -2.067786 -1.667681 36 1 0 -1.751414 -2.617673 -1.400601 37 1 0 -0.403557 -3.467063 -0.632647 38 1 0 -0.999156 1.229442 -1.319055 39 1 0 -2.679290 0.018024 -2.545419 40 1 0 -5.974487 -1.201456 0.924320 41 1 0 -5.077144 -0.303919 -3.167094 42 1 0 -3.617764 1.987336 2.329368 43 1 0 3.059481 -1.182408 3.232245 44 1 0 -3.046466 4.352502 -1.035834 45 1 0 5.095293 -0.874267 2.287733 46 1 0 3.089296 -0.200184 -1.431726 47 1 0 7.228124 -0.222005 1.268549 48 1 0 5.243239 0.451113 -2.471169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425409 0.000000 3 F 8.710799 4.673619 0.000000 4 O 4.535627 4.239787 6.277150 0.000000 5 N 4.947491 3.352909 6.048382 2.975404 0.000000 6 N 2.557934 5.326205 8.661101 3.072738 4.826912 7 N 5.863905 4.475957 6.298744 2.844748 1.349825 8 N 7.012209 4.484288 5.886810 4.798179 2.184335 9 N 9.333135 12.788117 15.662741 9.438690 11.132607 10 C 3.794835 2.868652 5.649549 1.404275 2.456119 11 C 2.832505 3.132558 6.340377 2.383569 3.808927 12 C 3.551743 2.876961 6.365253 2.396759 1.443977 13 C 4.968324 2.362368 4.123206 2.410262 2.825376 14 C 3.952420 4.175840 6.371477 2.792210 4.991917 15 C 1.745317 4.154009 7.798320 2.983510 4.280684 16 C 5.203314 1.353675 3.579311 3.718228 3.277159 17 C 6.194290 3.607032 3.604218 2.740413 3.638814 18 C 2.535200 6.235369 9.912892 4.311713 5.632070 19 C 6.510104 2.335054 2.339057 4.848477 4.314228 20 C 7.344203 4.101592 2.349368 4.125246 4.598196 21 C 5.788663 3.371434 5.782576 4.210740 1.340316 22 C 1.712096 5.980792 10.094040 5.039120 5.774986 23 C 7.453306 3.585431 1.338188 4.976316 4.856126 24 C 3.974113 7.603574 11.055055 5.099087 6.614650 25 C 6.980138 4.976879 6.171345 4.058271 2.082787 26 C 4.701024 8.689645 12.358685 6.455889 7.721518 27 C 4.959214 8.019596 10.975615 4.821900 6.734062 28 C 6.071293 9.956327 13.448495 7.373238 8.756738 29 C 6.274773 9.375328 12.184438 5.988474 7.896703 30 C 6.752513 10.269607 13.374181 7.177004 8.839587 31 C 8.176302 11.655723 14.624647 8.401757 10.087302 32 H 2.792585 2.409446 6.044103 3.293973 4.038258 33 H 3.255754 3.867619 7.399323 2.519715 2.072665 34 H 3.179498 2.290615 6.434801 3.337501 2.055112 35 H 4.376903 5.001219 6.936983 2.492868 5.170485 36 H 4.822946 4.010353 5.444128 3.066704 5.113902 37 H 3.907369 4.705058 7.049531 3.819857 5.900614 38 H 5.138855 4.526505 6.320450 0.971567 2.520521 39 H 6.387145 4.477573 4.488005 2.324129 3.908473 40 H 6.926552 2.574779 2.601501 5.816030 4.977851 41 H 8.292373 5.180919 2.586991 4.748668 5.427192 42 H 5.645457 2.952823 5.839477 4.859214 2.124591 43 H 2.445104 6.782434 11.049583 6.068883 6.570297 44 H 7.935503 5.972032 6.584509 4.658209 3.120207 45 H 4.433517 8.664941 12.603762 6.947356 7.934646 46 H 4.879703 7.397591 10.048642 3.906499 6.098959 47 H 6.772842 10.813211 14.442318 8.405994 9.649233 48 H 7.093816 9.849449 12.294538 6.153313 8.227821 6 7 8 9 10 6 N 0.000000 7 N 5.177680 0.000000 8 N 6.998313 2.252670 0.000000 9 N 7.584573 10.828988 12.910332 0.000000 10 C 3.193344 2.957690 4.399633 10.305405 0.000000 11 C 2.476756 4.454399 5.822692 9.998359 1.554053 12 C 3.545204 2.418369 3.593508 10.360646 1.543373 13 C 4.628035 3.288884 4.145373 11.728149 1.526365 14 C 2.980041 5.374629 6.880810 10.004321 2.537857 15 C 1.293530 4.920141 6.445901 8.840559 2.524432 16 C 5.496454 4.072585 4.231505 12.844517 2.558967 17 C 5.428904 3.621654 4.531786 12.086077 2.539072 18 C 1.374980 6.037902 7.784358 6.845698 4.379491 19 C 6.819388 4.963270 4.695623 14.130549 3.846693 20 C 6.764189 4.589038 4.969758 13.433039 3.828219 21 C 6.051787 2.197229 1.319012 12.390722 3.518358 22 C 2.308025 6.442688 7.885227 7.757818 4.737348 23 C 7.340994 5.155708 5.026807 14.373133 4.311362 24 C 2.445335 6.789632 8.698246 5.379444 5.485691 25 C 6.482515 1.320613 1.351423 11.971206 4.057212 26 C 3.730755 7.947027 9.763812 4.820310 6.766432 27 C 2.813952 6.642580 8.736153 4.823103 5.547079 28 C 4.860168 8.826522 10.732022 3.501441 7.861772 29 C 4.194902 7.668498 9.803088 3.504013 6.836312 30 C 5.050822 8.706246 10.754666 2.586582 7.897156 31 C 6.443870 9.850076 11.922911 1.159075 9.214074 32 H 3.318503 4.922372 5.906149 10.900811 2.133953 33 H 2.974690 2.710714 4.198858 9.380497 2.147802 34 H 3.939361 3.294419 3.912211 10.962352 2.193730 35 H 2.717356 5.307240 7.077848 9.186999 2.804575 36 H 4.009906 5.448824 6.768352 10.943268 2.747434 37 H 3.227828 6.382928 7.831610 10.064044 3.485099 38 H 3.767609 2.025755 4.126593 9.643958 1.926678 39 H 5.183717 3.575916 4.911677 11.365168 2.701941 40 H 7.561443 5.761535 5.169990 14.981631 4.705681 41 H 7.496350 5.202724 5.616711 13.826157 4.698327 42 H 6.353283 3.221361 2.146455 12.954296 3.910045 43 H 3.346881 7.271498 8.608517 7.730755 5.745767 44 H 7.215864 2.096393 2.142611 12.212825 4.891840 45 H 4.091280 8.321633 9.975000 5.620934 7.053730 46 H 2.428793 5.921907 8.076606 5.642421 4.770251 47 H 5.824722 9.760693 11.599324 3.479581 8.837111 48 H 4.822236 7.835087 10.034747 3.484294 7.167735 11 12 13 14 15 11 C 0.000000 12 C 2.538307 0.000000 13 C 2.514805 2.525498 0.000000 14 C 1.526047 3.887697 3.063316 0.000000 15 C 1.499624 2.865384 3.844215 2.480152 0.000000 16 C 3.171392 3.063515 1.389462 3.863823 4.479501 17 C 3.529640 3.654537 1.392073 3.567007 4.866450 18 C 3.658241 4.369452 5.852221 4.257517 2.213410 19 C 4.439218 4.369377 2.442777 4.874373 5.810678 20 C 4.703907 4.809450 2.431142 4.632050 6.119913 21 C 4.791258 2.524431 3.428379 5.994701 5.365214 22 C 3.902480 4.458955 6.131040 4.767776 2.429758 23 C 5.047825 5.071318 2.785026 5.170252 6.492271 24 C 4.914360 5.498203 6.978243 5.285785 3.571622 25 C 5.581546 3.461562 4.001843 6.489735 6.150340 26 C 6.144476 6.620991 8.269708 6.567782 4.715731 27 C 5.180019 5.767894 6.981145 5.296067 4.100294 28 C 7.327958 7.752752 9.364436 7.625641 5.957899 29 C 6.537171 7.035726 8.244041 6.557326 5.481956 30 C 7.501822 7.938965 9.358425 7.626130 6.283333 31 C 8.873108 9.264265 10.653536 8.924119 7.692127 32 H 1.091019 2.811404 2.623127 2.156429 2.110212 33 H 2.844379 1.088732 3.443077 4.155535 2.614117 34 H 2.713938 1.085778 2.894460 4.194590 2.995436 35 H 2.149629 4.145976 3.531282 1.086869 2.710118 36 H 2.164162 4.223169 2.689789 1.088789 3.430925 37 H 2.158581 4.687085 4.000189 1.088542 2.728854 38 H 3.215381 2.419899 2.688682 3.745791 3.731241 39 H 3.701791 3.900469 2.122723 3.536198 4.877332 40 H 5.159541 5.039162 3.415555 5.671895 6.461108 41 H 5.577326 5.724423 3.413925 5.316455 6.969099 42 H 4.939156 2.860462 3.747229 6.229506 5.501175 43 H 4.934813 5.316446 7.124199 5.813407 3.486031 44 H 6.436967 4.441099 4.785508 7.210671 7.006960 45 H 6.334022 6.782022 8.539557 6.889521 4.845020 46 H 4.519286 5.182736 6.134052 4.518244 3.686470 47 H 8.268121 8.647472 10.347128 8.605190 6.854087 48 H 6.995317 7.481200 8.490842 6.871106 6.109930 16 17 18 19 20 16 C 0.000000 17 C 2.365371 0.000000 18 C 6.606860 6.738635 0.000000 19 C 1.380077 2.779680 7.961888 0.000000 20 C 2.748067 1.387815 8.075768 2.419902 0.000000 21 C 3.395924 4.190864 6.803261 4.127495 4.813285 22 C 6.620408 7.215023 1.368351 7.972919 8.485987 23 C 2.358351 2.380703 8.588530 1.383525 1.382284 24 C 7.870098 7.704525 1.466531 9.215400 9.073720 25 C 4.518162 4.157306 7.318751 5.117012 4.790294 26 C 9.081232 9.059392 2.503902 10.442419 10.426308 27 C 8.055493 7.470566 2.471613 9.347480 8.839009 28 C 10.267058 10.041964 3.769054 11.619019 11.419819 29 C 9.368543 8.629640 3.747909 10.641950 9.985367 30 C 10.401523 9.855250 4.259145 11.715365 11.225550 31 C 11.741980 11.066976 5.686630 13.039931 12.425447 32 H 2.761688 3.812050 4.307468 3.974220 4.776295 33 H 4.116268 4.455579 3.592812 5.440144 5.706727 34 H 2.948363 4.205527 4.610929 4.237023 5.208406 35 H 4.582693 3.790873 4.031616 5.602087 4.956095 36 H 3.418331 2.921753 5.315381 4.193235 3.781089 37 H 4.583096 4.557697 4.308181 5.535177 5.509435 38 H 3.955857 2.865771 4.874604 5.005342 4.173678 39 H 3.341061 1.079724 6.511580 3.859328 2.144716 40 H 2.146784 3.858459 8.625620 1.078826 3.401551 41 H 3.827515 2.159813 8.835084 3.389802 1.079583 42 H 3.329797 4.694535 7.030476 3.996659 5.209029 43 H 7.531676 8.246747 2.208983 8.875362 9.505677 44 H 5.387657 4.673875 8.059735 5.857992 5.189824 45 H 9.208751 9.455521 2.734020 10.574971 10.798796 46 H 7.288387 6.509605 2.653212 8.533878 7.865130 47 H 11.198741 11.070549 4.643266 12.560560 12.447958 48 H 9.702480 8.707456 4.612857 10.918581 10.026669 21 22 23 24 25 21 C 0.000000 22 C 6.775584 0.000000 23 C 4.763234 8.792340 0.000000 24 C 7.844953 2.534226 9.727354 0.000000 25 C 2.083998 7.644388 5.215122 8.071867 0.000000 26 C 8.890086 3.026881 11.028713 1.398206 9.191106 27 C 8.039841 3.762181 9.666570 1.398207 7.922474 28 C 9.955953 4.405797 12.119756 2.416727 10.051087 29 C 9.202237 4.942638 10.889756 2.416721 8.901382 30 C 10.102277 5.207210 12.062161 2.792865 9.923608 31 C 11.349202 6.611500 13.324765 4.220370 11.025360 32 H 4.769812 4.225409 4.815540 5.677390 5.910297 33 H 3.244163 3.769332 6.091664 4.604614 3.877788 34 H 2.645431 4.378345 5.193843 5.885940 4.125432 35 H 6.308228 4.833057 5.728002 4.809217 6.486504 36 H 5.977703 5.788306 4.316416 6.336503 6.422919 37 H 6.865621 4.695979 5.918394 5.338698 7.509232 38 H 3.744202 5.582765 5.058931 5.561052 3.226005 39 H 4.680644 7.179281 3.365284 7.306991 4.242864 40 H 4.573300 8.488184 2.155542 9.942998 5.808260 41 H 5.649780 9.350116 2.135553 9.735021 5.307170 42 H 1.077200 6.799803 4.887213 8.187626 3.140558 43 H 7.491247 1.076202 9.758545 2.940150 8.427370 44 H 3.124412 8.494498 5.743436 8.683689 1.076895 45 H 9.015366 2.731896 11.280267 2.155293 9.537215 46 H 7.431571 4.017153 8.756174 2.137564 7.208359 47 H 10.807012 5.067784 13.111073 3.397091 10.960762 48 H 9.548100 5.880008 11.033588 3.397138 9.026821 26 27 28 29 30 26 C 0.000000 27 C 2.408419 0.000000 28 C 1.381275 2.781731 0.000000 29 C 2.780878 1.382106 2.419258 0.000000 30 C 2.405295 2.405622 1.398457 1.397338 0.000000 31 C 3.709819 3.711524 2.447337 2.448482 1.427507 32 H 6.801370 6.110647 8.060217 7.484419 8.364056 33 H 5.678110 4.907687 6.771500 6.137785 6.974466 34 H 6.897216 6.370818 8.123643 7.680606 8.474350 35 H 6.149483 4.568688 7.074026 5.746682 6.906448 36 H 7.638426 6.263294 8.676581 7.488975 8.616080 37 H 6.508245 5.487684 7.585048 6.725826 7.684694 38 H 6.874287 5.221286 7.725484 6.293564 7.477176 39 H 8.690188 6.894655 9.564661 7.961340 9.245407 40 H 11.113057 10.181507 12.338409 11.503379 12.522687 41 H 11.112078 9.368856 12.031243 10.435496 11.728245 42 H 9.166809 8.541267 10.313519 9.760239 10.588536 43 H 2.920938 4.305196 4.253522 5.305124 5.288772 44 H 9.805774 8.392169 10.562917 9.260351 10.316779 45 H 1.081031 3.393052 2.126818 3.861828 3.379931 46 H 3.381492 1.079899 3.861503 2.143920 3.389825 47 H 2.141621 3.862058 1.080351 3.396783 2.149840 48 H 3.861309 2.142169 3.396923 1.080450 2.148699 31 32 33 34 35 31 C 0.000000 32 H 9.760722 0.000000 33 H 8.288722 3.329324 0.000000 34 H 9.841043 2.571589 1.773933 0.000000 35 H 8.142237 3.051678 4.214909 4.674269 0.000000 36 H 9.884280 2.508955 4.709024 4.523142 1.771612 37 H 8.983550 2.482610 4.885593 4.824618 1.768745 38 H 8.644175 4.021496 2.526508 3.475734 3.438362 39 H 10.388813 4.254212 4.486962 4.653502 3.439858 40 H 13.873821 4.515127 6.118253 4.703564 6.489413 41 H 12.863716 5.742813 6.556218 6.211368 5.499535 42 H 11.882626 4.684909 3.639268 2.544270 6.698903 43 H 6.623099 5.160487 4.587790 5.139513 5.890982 44 H 11.329090 6.844846 4.763676 5.173254 7.097056 45 H 4.572100 6.839473 5.871046 6.891780 6.628929 46 H 4.589389 5.531219 4.434799 5.890163 3.693607 47 H 2.664786 8.940958 7.651828 8.951350 8.097100 48 H 2.666797 8.005170 6.635704 8.227984 5.951396 36 37 38 39 40 36 H 0.000000 37 H 1.768597 0.000000 38 H 3.920821 4.783623 0.000000 39 H 3.019679 4.580774 2.407146 0.000000 40 H 5.024467 6.212277 5.974605 4.938070 0.000000 41 H 4.419778 6.186382 4.732487 2.497966 4.283744 42 H 6.213053 6.989644 4.554393 5.340643 4.206743 43 H 6.831394 5.670067 6.557734 8.231399 9.324132 44 H 7.098842 8.263965 3.745023 4.604494 6.577382 45 H 7.969986 6.744521 7.387613 9.197809 11.158224 46 H 5.410887 4.848819 4.332662 5.879159 9.418368 47 H 9.669317 8.508084 8.745886 10.618889 13.243366 48 H 7.712894 7.114673 6.395362 7.934705 11.836287 41 42 43 44 45 41 H 0.000000 42 H 6.131127 0.000000 43 H 10.388837 7.446345 0.000000 44 H 5.508918 4.152708 9.280857 0.000000 45 H 11.556769 9.171034 2.265300 10.230027 0.000000 46 H 8.349432 7.994731 4.766369 7.650572 4.279345 47 H 13.080568 11.119344 4.707023 11.480570 2.452173 48 H 10.371340 10.194239 6.321876 9.273631 4.942233 46 47 48 46 H 0.000000 47 H 4.941847 0.000000 48 H 2.478729 4.286996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890224 0.0625363 0.0605541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9084639574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.8686243600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000077 0.000243 0.000184 Rot= 1.000000 -0.000068 0.000006 -0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2276 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2071 120. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901777 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005836 -0.000009426 -0.000003545 2 9 0.000015706 -0.000024488 -0.000012635 3 9 -0.000015786 -0.000002278 -0.000007749 4 8 0.000010662 0.000008428 0.000002978 5 7 -0.000030975 0.000010648 -0.000014855 6 7 0.000000053 0.000005590 -0.000001383 7 7 0.000008377 -0.000007890 0.000002878 8 7 -0.000015819 0.000016240 0.000009677 9 7 -0.000005186 0.000016092 0.000002920 10 6 -0.000003219 -0.000004260 0.000006285 11 6 0.000000181 0.000005927 -0.000009269 12 6 0.000011461 -0.000003138 -0.000001084 13 6 -0.000004312 -0.000000445 -0.000000707 14 6 0.000002056 0.000006311 0.000005013 15 6 0.000002125 0.000000919 -0.000004278 16 6 0.000014176 0.000001765 -0.000003041 17 6 0.000004454 -0.000000950 0.000005953 18 6 0.000008025 0.000001739 -0.000003069 19 6 -0.000020800 -0.000003786 -0.000016132 20 6 -0.000004930 0.000001914 -0.000006504 21 6 0.000028954 -0.000008084 0.000003369 22 6 -0.000008033 -0.000003579 -0.000001207 23 6 0.000025732 0.000000991 0.000019497 24 6 -0.000008809 -0.000001273 -0.000010558 25 6 0.000004283 -0.000017379 0.000009892 26 6 -0.000002625 0.000003571 -0.000002059 27 6 -0.000000302 -0.000009853 0.000018982 28 6 0.000002668 0.000003247 -0.000006217 29 6 0.000007569 0.000007715 -0.000003000 30 6 -0.000008990 0.000010285 0.000007311 31 6 0.000013706 -0.000015649 -0.000001745 32 1 -0.000011025 0.000002162 0.000004411 33 1 -0.000000394 -0.000003256 0.000005172 34 1 -0.000008223 0.000000159 0.000010646 35 1 -0.000000358 0.000001231 -0.000002738 36 1 -0.000001944 0.000001560 -0.000006541 37 1 0.000001506 -0.000000618 -0.000004529 38 1 -0.000005422 -0.000001905 0.000002668 39 1 -0.000002700 0.000000946 -0.000002988 40 1 0.000003847 -0.000002837 -0.000001056 41 1 0.000002411 0.000002536 0.000000610 42 1 -0.000006350 0.000004054 -0.000000785 43 1 -0.000002803 -0.000005062 -0.000000717 44 1 -0.000003531 0.000000606 0.000008037 45 1 0.000001749 0.000001858 0.000000483 46 1 -0.000001227 0.000004092 -0.000002363 47 1 -0.000001380 0.000000834 0.000000501 48 1 -0.000000394 0.000004737 0.000003468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030975 RMS 0.000008477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029194 RMS 0.000007536 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= 1.07D-07 DEPred=-1.33D-07 R=-8.07D-01 Trust test=-8.07D-01 RLast= 6.23D-03 DXMaxT set to 7.50D-02 ITU= -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00348 0.00455 0.00503 0.00662 Eigenvalues --- 0.00889 0.01199 0.01327 0.01567 0.01609 Eigenvalues --- 0.01730 0.01774 0.01846 0.01979 0.02080 Eigenvalues --- 0.02112 0.02128 0.02182 0.02189 0.02219 Eigenvalues --- 0.02225 0.02226 0.02232 0.02241 0.02256 Eigenvalues --- 0.02261 0.02285 0.02288 0.02314 0.02320 Eigenvalues --- 0.02333 0.02423 0.02522 0.02558 0.02686 Eigenvalues --- 0.02980 0.03126 0.04022 0.04640 0.04927 Eigenvalues --- 0.05184 0.05546 0.05670 0.05701 0.05771 Eigenvalues --- 0.06136 0.06864 0.07739 0.09240 0.12922 Eigenvalues --- 0.15465 0.15849 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16009 0.16084 0.16221 0.16460 0.16897 Eigenvalues --- 0.18002 0.18667 0.18929 0.21996 0.22422 Eigenvalues --- 0.22589 0.22846 0.23436 0.23617 0.24040 Eigenvalues --- 0.24285 0.24642 0.24885 0.24945 0.24985 Eigenvalues --- 0.25014 0.25095 0.25361 0.25826 0.26511 Eigenvalues --- 0.27767 0.28946 0.29385 0.29845 0.30206 Eigenvalues --- 0.31874 0.32248 0.33041 0.33621 0.34946 Eigenvalues --- 0.34983 0.35008 0.35038 0.35241 0.35761 Eigenvalues --- 0.35878 0.35932 0.35961 0.36018 0.36050 Eigenvalues --- 0.36108 0.36155 0.36264 0.36409 0.36487 Eigenvalues --- 0.36529 0.39855 0.41476 0.42153 0.42893 Eigenvalues --- 0.43488 0.44606 0.45682 0.46200 0.46631 Eigenvalues --- 0.47066 0.47542 0.48036 0.48206 0.48269 Eigenvalues --- 0.48708 0.48977 0.49680 0.50051 0.52654 Eigenvalues --- 0.53371 0.54030 0.55973 0.57405 0.60733 Eigenvalues --- 0.63791 0.66049 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.37134003D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96213 0.54454 -1.19325 -0.26611 -0.17211 RFO-DIIS coefs: 0.08584 0.01831 0.02064 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00347153 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00025 -0.00011 0.00014 3.29831 R2 3.23539 -0.00001 -0.00012 0.00006 -0.00007 3.23533 R3 2.55807 -0.00000 -0.00004 0.00002 -0.00002 2.55805 R4 2.52881 0.00002 0.00004 0.00000 0.00004 2.52884 R5 2.65370 0.00000 -0.00012 0.00003 -0.00009 2.65361 R6 1.83599 -0.00000 0.00001 0.00001 0.00002 1.83601 R7 2.55080 -0.00001 -0.00003 0.00001 -0.00003 2.55077 R8 2.72872 0.00001 0.00006 0.00004 0.00010 2.72882 R9 2.53283 -0.00001 -0.00007 0.00002 -0.00005 2.53278 R10 2.44442 0.00000 -0.00001 -0.00001 -0.00003 2.44439 R11 2.59834 -0.00000 0.00012 -0.00006 0.00006 2.59840 R12 2.49560 -0.00000 -0.00003 0.00001 -0.00003 2.49557 R13 2.49257 0.00001 0.00010 -0.00006 0.00003 2.49261 R14 2.55382 0.00000 0.00008 -0.00005 0.00003 2.55385 R15 2.19033 -0.00000 0.00004 -0.00003 0.00001 2.19034 R16 2.93673 -0.00002 0.00012 -0.00009 0.00002 2.93676 R17 2.91655 0.00001 -0.00008 0.00007 -0.00002 2.91654 R18 2.88441 -0.00001 -0.00001 0.00003 0.00002 2.88443 R19 2.88381 -0.00001 -0.00004 0.00002 -0.00002 2.88379 R20 2.83388 -0.00000 -0.00006 0.00002 -0.00004 2.83384 R21 2.06173 0.00001 -0.00008 0.00002 -0.00006 2.06167 R22 2.05740 -0.00000 -0.00002 0.00002 -0.00000 2.05740 R23 2.05182 0.00001 0.00004 0.00000 0.00004 2.05187 R24 2.62570 -0.00002 -0.00009 0.00005 -0.00004 2.62566 R25 2.63064 -0.00000 0.00009 -0.00006 0.00002 2.63066 R26 2.05388 -0.00000 0.00001 -0.00002 -0.00001 2.05387 R27 2.05751 0.00000 -0.00002 0.00003 0.00001 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00001 2.05705 R29 2.60797 0.00001 0.00006 -0.00000 0.00006 2.60802 R30 2.62259 0.00000 -0.00006 0.00003 -0.00003 2.62256 R31 2.04038 -0.00000 -0.00001 0.00001 -0.00000 2.04038 R32 2.58581 0.00000 -0.00003 0.00001 -0.00001 2.58580 R33 2.77134 -0.00000 -0.00005 0.00002 -0.00002 2.77132 R34 2.61448 -0.00001 -0.00007 0.00000 -0.00006 2.61442 R35 2.03869 -0.00000 0.00001 -0.00001 -0.00000 2.03868 R36 2.61214 0.00000 0.00008 -0.00005 0.00004 2.61217 R37 2.04012 -0.00000 0.00000 -0.00001 -0.00000 2.04011 R38 2.03561 -0.00000 -0.00002 0.00002 0.00000 2.03561 R39 2.03373 -0.00000 -0.00000 -0.00000 -0.00001 2.03372 R40 2.64223 0.00000 0.00005 -0.00003 0.00002 2.64225 R41 2.64223 -0.00001 -0.00002 -0.00002 -0.00003 2.64219 R42 2.03504 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61023 0.00000 0.00005 -0.00003 0.00002 2.61025 R44 2.04285 0.00000 -0.00005 0.00004 -0.00002 2.04284 R45 2.61180 0.00001 0.00001 0.00001 0.00002 2.61182 R46 2.04071 0.00000 -0.00002 0.00001 -0.00000 2.04071 R47 2.64270 -0.00001 -0.00001 -0.00001 -0.00002 2.64268 R48 2.04157 -0.00000 -0.00003 0.00001 -0.00001 2.04155 R49 2.64059 -0.00000 0.00003 -0.00004 -0.00000 2.64058 R50 2.04175 -0.00000 -0.00003 0.00001 -0.00002 2.04174 R51 2.69760 0.00001 -0.00005 0.00005 0.00000 2.69760 A1 1.55847 -0.00000 -0.00004 0.00002 -0.00002 1.55845 A2 1.86688 -0.00001 0.00008 0.00000 0.00009 1.86696 A3 2.09211 -0.00002 -0.00006 0.00004 -0.00002 2.09210 A4 1.91158 0.00000 -0.00006 0.00006 0.00001 1.91158 A5 2.26999 0.00002 0.00025 -0.00010 0.00015 2.27014 A6 1.95564 -0.00000 -0.00002 0.00005 0.00002 1.95566 A7 1.78905 -0.00001 0.00014 -0.00012 0.00002 1.78907 A8 1.79048 -0.00001 -0.00001 -0.00003 -0.00003 1.79045 A9 1.87187 0.00001 -0.00009 -0.00008 -0.00017 1.87171 A10 1.89735 -0.00002 0.00016 -0.00008 0.00008 1.89743 A11 1.93016 0.00001 0.00017 -0.00001 0.00017 1.93032 A12 1.92103 0.00001 0.00023 -0.00002 0.00021 1.92124 A13 1.91019 -0.00003 -0.00003 0.00006 0.00002 1.91021 A14 1.93230 0.00001 -0.00043 0.00012 -0.00031 1.93199 A15 1.93665 -0.00000 -0.00006 -0.00004 -0.00009 1.93655 A16 1.94617 0.00001 0.00010 -0.00005 0.00004 1.94621 A17 1.85424 -0.00001 0.00000 0.00007 0.00007 1.85432 A18 1.92173 -0.00001 -0.00012 0.00009 -0.00003 1.92170 A19 1.91736 0.00000 -0.00005 0.00002 -0.00003 1.91733 A20 1.88580 0.00000 0.00014 -0.00009 0.00005 1.88585 A21 1.92967 -0.00001 -0.00011 0.00011 -0.00001 1.92966 A22 1.90304 -0.00000 -0.00012 0.00006 -0.00006 1.90298 A23 1.88178 0.00000 0.00005 -0.00011 -0.00007 1.88171 A24 1.88722 -0.00000 0.00040 -0.00016 0.00024 1.88746 A25 1.95349 0.00001 -0.00016 0.00008 -0.00007 1.95342 A26 1.90817 -0.00000 -0.00006 0.00002 -0.00004 1.90813 A27 2.14051 -0.00003 -0.00008 0.00002 -0.00006 2.14045 A28 2.10924 0.00003 0.00010 -0.00003 0.00007 2.10932 A29 2.03343 0.00000 -0.00002 0.00001 -0.00001 2.03342 A30 1.91225 0.00000 0.00020 -0.00011 0.00009 1.91234 A31 1.93037 0.00000 -0.00007 0.00005 -0.00002 1.93035 A32 1.92288 0.00000 -0.00005 0.00003 -0.00002 1.92287 A33 1.90300 -0.00000 -0.00002 0.00000 -0.00002 1.90298 A34 1.89879 -0.00000 -0.00006 0.00002 -0.00004 1.89875 A35 1.89609 -0.00000 -0.00000 0.00001 0.00001 1.89610 A36 1.98656 0.00000 -0.00002 -0.00001 -0.00003 1.98653 A37 2.11901 -0.00000 -0.00007 0.00001 -0.00006 2.11895 A38 2.17757 -0.00000 0.00009 -0.00000 0.00009 2.17766 A39 2.07512 -0.00002 -0.00001 0.00003 0.00002 2.07514 A40 2.04780 0.00001 -0.00002 -0.00001 -0.00003 2.04777 A41 2.16024 0.00001 0.00003 -0.00002 0.00001 2.16025 A42 2.12900 -0.00000 -0.00000 -0.00000 -0.00000 2.12900 A43 2.05610 0.00001 0.00007 -0.00001 0.00006 2.05616 A44 2.09807 -0.00000 -0.00007 0.00001 -0.00006 2.09801 A45 1.99945 -0.00000 -0.00002 -0.00002 -0.00004 1.99941 A46 2.07218 -0.00000 0.00009 -0.00005 0.00004 2.07222 A47 2.21154 0.00001 -0.00007 0.00008 0.00000 2.21154 A48 2.04480 -0.00001 -0.00001 -0.00000 -0.00001 2.04479 A49 2.11442 -0.00000 -0.00005 0.00000 -0.00004 2.11438 A50 2.12396 0.00001 0.00006 -0.00000 0.00005 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00001 2.06831 A52 2.12355 -0.00000 -0.00005 0.00002 -0.00002 2.12352 A53 2.09134 0.00000 0.00004 -0.00003 0.00002 2.09136 A54 1.92763 0.00000 0.00003 -0.00002 0.00002 1.92765 A55 2.14032 0.00001 -0.00004 0.00010 0.00006 2.14038 A56 2.21522 -0.00001 0.00001 -0.00008 -0.00007 2.21515 A57 1.92465 0.00000 0.00010 -0.00003 0.00006 1.92471 A58 2.10902 -0.00000 -0.00013 0.00004 -0.00009 2.10893 A59 2.24951 0.00000 0.00004 -0.00001 0.00003 2.24954 A60 2.06805 0.00000 0.00003 -0.00000 0.00003 2.06807 A61 2.08453 -0.00000 -0.00002 -0.00001 -0.00003 2.08451 A62 2.13060 0.00000 -0.00001 0.00001 0.00000 2.13060 A63 2.12661 0.00001 -0.00003 0.00004 0.00001 2.12662 A64 2.08112 -0.00000 0.00007 -0.00003 0.00005 2.08116 A65 2.07546 -0.00000 -0.00004 -0.00001 -0.00006 2.07540 A66 2.00579 0.00001 -0.00011 0.00010 -0.00000 2.00578 A67 2.12263 -0.00000 0.00006 -0.00004 0.00002 2.12265 A68 2.15475 -0.00001 0.00005 -0.00006 -0.00002 2.15473 A69 2.10831 0.00000 0.00003 0.00000 0.00003 2.10834 A70 2.09829 0.00000 0.00005 -0.00001 0.00004 2.09833 A71 2.07655 -0.00000 -0.00007 0.00001 -0.00007 2.07648 A72 2.10725 0.00000 0.00007 -0.00002 0.00006 2.10731 A73 2.07088 -0.00000 0.00006 -0.00003 0.00003 2.07091 A74 2.10505 -0.00000 -0.00013 0.00005 -0.00008 2.10497 A75 2.09146 0.00000 -0.00005 0.00005 -0.00000 2.09146 A76 2.10184 -0.00000 -0.00003 0.00001 -0.00002 2.10182 A77 2.08987 -0.00000 0.00008 -0.00006 0.00003 2.08990 A78 2.09230 0.00000 -0.00008 0.00005 -0.00002 2.09228 A79 2.10137 -0.00000 0.00000 -0.00000 0.00000 2.10137 A80 2.08952 0.00000 0.00007 -0.00005 0.00002 2.08954 A81 2.09158 -0.00000 0.00007 -0.00007 -0.00000 2.09158 A82 2.09431 0.00000 -0.00006 0.00005 -0.00001 2.09430 A83 2.09730 0.00000 -0.00002 0.00002 0.00001 2.09731 A84 3.14064 0.00001 0.00024 -0.00008 0.00015 3.14080 A85 3.14190 -0.00002 0.00022 -0.00084 -0.00062 3.14129 D1 0.00535 0.00000 0.00008 -0.00004 0.00005 0.00540 D2 -3.12623 0.00000 -0.00021 0.00020 -0.00001 -3.12624 D3 -0.00507 -0.00000 -0.00005 -0.00003 -0.00008 -0.00515 D4 3.13392 0.00000 0.00044 -0.00008 0.00035 3.13427 D5 -2.86810 -0.00001 0.00004 0.00013 0.00017 -2.86793 D6 -0.79152 -0.00000 0.00035 0.00002 0.00037 -0.79115 D7 1.33331 0.00001 0.00003 0.00011 0.00014 1.33345 D8 3.02444 0.00001 0.00085 -0.00007 0.00078 3.02522 D9 0.01610 -0.00000 -0.00012 -0.00006 -0.00018 0.01592 D10 -1.01781 0.00001 0.00076 0.00015 0.00091 -1.01690 D11 1.05478 -0.00000 0.00110 0.00006 0.00116 1.05594 D12 3.12475 -0.00000 0.00099 0.00006 0.00105 3.12579 D13 1.95944 0.00002 0.00191 0.00016 0.00207 1.96152 D14 -2.25116 0.00001 0.00226 0.00007 0.00233 -2.24883 D15 -0.18119 0.00000 0.00214 0.00007 0.00221 -0.17898 D16 -0.02267 0.00000 0.00015 0.00002 0.00018 -0.02249 D17 3.12287 0.00000 0.00002 0.00020 0.00023 3.12310 D18 -3.01316 -0.00000 -0.00091 0.00001 -0.00089 -3.01405 D19 0.13238 -0.00000 -0.00104 0.00019 -0.00084 0.13154 D20 -0.00401 -0.00000 -0.00008 0.00009 0.00000 -0.00400 D21 3.12719 0.00000 0.00021 -0.00016 0.00006 3.12724 D22 -0.00006 -0.00000 0.00004 -0.00011 -0.00007 -0.00013 D23 -3.13538 -0.00000 -0.00034 -0.00004 -0.00038 -3.13577 D24 -0.00487 0.00000 0.00005 0.00009 0.00013 -0.00473 D25 3.13104 0.00000 0.00007 0.00003 0.00009 3.13113 D26 0.01817 0.00000 -0.00011 0.00003 -0.00009 0.01808 D27 -3.12758 -0.00000 0.00002 -0.00016 -0.00014 -3.12772 D28 -0.00813 -0.00000 0.00004 -0.00007 -0.00003 -0.00816 D29 3.13927 0.00000 0.00002 -0.00001 0.00001 3.13928 D30 -0.90356 -0.00001 -0.00059 -0.00002 -0.00061 -0.90417 D31 1.24559 -0.00001 -0.00072 0.00003 -0.00069 1.24490 D32 -2.98696 -0.00001 -0.00050 -0.00007 -0.00057 -2.98753 D33 -2.96482 0.00000 -0.00086 0.00013 -0.00073 -2.96554 D34 -0.81566 0.00000 -0.00099 0.00018 -0.00081 -0.81647 D35 1.23497 0.00000 -0.00077 0.00009 -0.00069 1.23428 D36 1.19100 -0.00000 -0.00045 -0.00004 -0.00049 1.19050 D37 -2.94303 -0.00001 -0.00058 0.00001 -0.00058 -2.94360 D38 -0.89240 -0.00000 -0.00037 -0.00009 -0.00045 -0.89285 D39 1.28936 -0.00001 -0.00107 0.00010 -0.00097 1.28839 D40 -0.79281 -0.00000 -0.00111 0.00006 -0.00105 -0.79385 D41 -2.89561 -0.00001 -0.00120 0.00009 -0.00111 -2.89672 D42 -2.94835 -0.00000 -0.00095 -0.00005 -0.00100 -2.94936 D43 1.25266 0.00001 -0.00099 -0.00009 -0.00108 1.25158 D44 -0.85014 0.00000 -0.00108 -0.00007 -0.00114 -0.85128 D45 -0.83416 -0.00002 -0.00112 0.00009 -0.00104 -0.83520 D46 -2.91633 -0.00001 -0.00116 0.00004 -0.00111 -2.91744 D47 1.26405 -0.00001 -0.00125 0.00007 -0.00118 1.26287 D48 -3.03034 -0.00002 -0.00202 -0.00004 -0.00205 -3.03239 D49 0.11408 -0.00001 -0.00221 -0.00007 -0.00228 0.11180 D50 1.19437 -0.00002 -0.00199 0.00002 -0.00197 1.19240 D51 -1.94440 -0.00001 -0.00218 -0.00001 -0.00219 -1.94659 D52 -0.92623 -0.00003 -0.00198 -0.00007 -0.00205 -0.92827 D53 2.21819 -0.00002 -0.00217 -0.00010 -0.00227 2.21593 D54 1.12865 0.00000 0.00024 -0.00014 0.00010 1.12875 D55 -0.96962 0.00000 0.00018 -0.00010 0.00008 -0.96954 D56 -3.06615 0.00000 0.00026 -0.00016 0.00009 -3.06606 D57 -1.03452 -0.00000 0.00024 -0.00010 0.00014 -1.03438 D58 -3.13278 -0.00000 0.00018 -0.00007 0.00011 -3.13267 D59 1.05387 -0.00000 0.00026 -0.00013 0.00013 1.05400 D60 -3.10938 -0.00000 0.00017 -0.00006 0.00011 -3.10926 D61 1.07554 -0.00000 0.00012 -0.00002 0.00009 1.07563 D62 -1.02099 -0.00000 0.00020 -0.00009 0.00011 -1.02089 D63 1.85732 0.00000 -0.00192 -0.00002 -0.00194 1.85538 D64 -1.27312 -0.00000 -0.00224 0.00024 -0.00200 -1.27512 D65 -2.26823 0.00000 -0.00202 -0.00004 -0.00206 -2.27028 D66 0.88451 -0.00000 -0.00234 0.00022 -0.00212 0.88240 D67 -0.17416 0.00000 -0.00206 -0.00001 -0.00208 -0.17623 D68 2.97858 0.00000 -0.00238 0.00024 -0.00214 2.97645 D69 0.00742 -0.00001 -0.00037 -0.00003 -0.00040 0.00703 D70 3.14102 0.00000 -0.00025 -0.00001 -0.00026 3.14076 D71 -3.13688 -0.00002 -0.00019 0.00000 -0.00018 -3.13707 D72 -0.00329 -0.00001 -0.00007 0.00002 -0.00004 -0.00333 D73 3.14002 0.00000 0.00028 0.00003 0.00031 3.14033 D74 0.00536 -0.00000 0.00035 0.00005 0.00040 0.00576 D75 0.00109 0.00001 0.00010 -0.00000 0.00010 0.00118 D76 -3.13357 0.00000 0.00017 0.00002 0.00019 -3.13339 D77 3.13664 0.00001 0.00011 -0.00002 0.00009 3.13673 D78 -0.00158 0.00001 0.00007 -0.00001 0.00007 -0.00151 D79 0.00292 0.00000 -0.00000 -0.00004 -0.00005 0.00288 D80 -3.13529 -0.00000 -0.00004 -0.00003 -0.00007 -3.13536 D81 0.00128 -0.00000 -0.00005 -0.00000 -0.00006 0.00123 D82 -3.14102 -0.00000 0.00007 -0.00006 0.00002 -3.14101 D83 3.13578 -0.00000 -0.00013 -0.00002 -0.00015 3.13563 D84 -0.00652 0.00000 -0.00000 -0.00008 -0.00008 -0.00660 D85 0.00407 0.00000 0.00002 0.00008 0.00010 0.00417 D86 -3.13465 -0.00000 -0.00052 0.00014 -0.00038 -3.13503 D87 3.13881 0.00000 0.00044 0.00001 0.00045 3.13926 D88 0.00009 0.00000 -0.00010 0.00007 -0.00003 0.00006 D89 -3.02555 -0.00001 -0.00210 -0.00029 -0.00238 -3.02794 D90 0.11652 -0.00001 -0.00234 -0.00017 -0.00250 0.11402 D91 0.12315 -0.00001 -0.00253 -0.00021 -0.00274 0.12041 D92 -3.01796 -0.00001 -0.00277 -0.00009 -0.00286 -3.02082 D93 3.14129 -0.00000 0.00001 0.00003 0.00004 3.14133 D94 -0.00031 0.00000 0.00005 0.00004 0.00009 -0.00022 D95 -0.00370 0.00000 0.00005 0.00001 0.00006 -0.00364 D96 3.13788 0.00001 0.00009 0.00002 0.00011 3.13799 D97 3.13988 0.00000 0.00002 -0.00001 0.00001 3.13990 D98 -0.00170 -0.00000 -0.00002 -0.00002 -0.00004 -0.00174 D99 -0.00101 0.00000 -0.00011 0.00004 -0.00006 -0.00107 D100 3.14060 -0.00000 -0.00015 0.00004 -0.00011 3.14048 D101 -3.13678 -0.00000 -0.00034 0.00005 -0.00028 -3.13706 D102 0.01425 -0.00000 -0.00049 0.00004 -0.00045 0.01380 D103 0.00433 -0.00000 -0.00010 -0.00007 -0.00017 0.00417 D104 -3.12782 -0.00000 -0.00025 -0.00008 -0.00033 -3.12816 D105 3.13775 0.00000 0.00032 -0.00006 0.00026 3.13801 D106 -0.00152 0.00000 0.00027 -0.00005 0.00023 -0.00130 D107 -0.00337 0.00000 0.00009 0.00006 0.00015 -0.00322 D108 3.14054 0.00000 0.00004 0.00007 0.00011 3.14065 D109 -0.00248 0.00000 0.00003 0.00003 0.00006 -0.00242 D110 -3.13951 0.00000 -0.00001 0.00001 -0.00000 -3.13951 D111 3.12979 0.00000 0.00018 0.00004 0.00022 3.13001 D112 -0.00724 0.00000 0.00014 0.00002 0.00016 -0.00708 D113 0.00057 0.00000 -0.00001 -0.00001 -0.00002 0.00055 D114 -3.13995 -0.00000 -0.00009 0.00000 -0.00008 -3.14003 D115 3.13980 0.00000 0.00004 -0.00002 0.00002 3.13982 D116 -0.00072 -0.00000 -0.00003 -0.00001 -0.00004 -0.00076 D117 -0.00039 0.00000 0.00005 0.00003 0.00008 -0.00031 D118 -3.13999 0.00000 0.00005 0.00001 0.00006 -3.13993 D119 3.13667 0.00000 0.00009 0.00004 0.00014 3.13681 D120 -0.00293 0.00000 0.00009 0.00003 0.00012 -0.00281 D121 0.00134 -0.00000 -0.00006 -0.00004 -0.00009 0.00124 D122 3.14093 -0.00000 -0.00005 -0.00002 -0.00008 3.14086 D123 -3.14132 -0.00000 0.00001 -0.00005 -0.00003 -3.14135 D124 -0.00172 -0.00000 0.00002 -0.00003 -0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.019125 0.000006 NO RMS Displacement 0.003471 0.000004 NO Predicted change in Energy=-2.628534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733158 -1.595859 2.606057 2 9 0 -3.552422 -0.914323 1.746120 3 9 0 -6.931225 -0.946825 -1.482709 4 8 0 -0.781901 0.288958 -1.229292 5 7 0 -2.155448 1.985721 0.791712 6 7 0 1.555593 -1.055413 0.244977 7 7 0 -1.943544 2.720265 -0.320731 8 7 0 -3.759667 3.468196 0.782362 9 7 0 8.629675 0.828689 -1.738494 10 6 0 -1.498999 -0.196764 -0.123985 11 6 0 -0.868803 -1.561494 0.270328 12 6 0 -1.357078 0.808107 1.038799 13 6 0 -2.968124 -0.400626 -0.484445 14 6 0 -0.773097 -2.488062 -0.938429 15 6 0 0.484352 -1.383253 0.891622 16 6 0 -3.928602 -0.752479 0.455888 17 6 0 -3.410424 -0.241841 -1.794813 18 6 0 2.646583 -0.946737 1.074791 19 6 0 -5.262442 -0.941724 0.156300 20 6 0 -4.740050 -0.422794 -2.148845 21 6 0 -3.248253 2.435476 1.424066 22 6 0 2.385720 -1.202125 2.393539 23 6 0 -5.644075 -0.769622 -1.162331 24 6 0 3.940076 -0.573296 0.493333 25 6 0 -2.930476 3.596641 -0.277040 26 6 0 5.116432 -0.573877 1.249109 27 6 0 4.002510 -0.205376 -0.854135 28 6 0 6.322495 -0.213068 0.680621 29 6 0 5.204457 0.156251 -1.432752 30 6 0 6.373592 0.155330 -0.667459 31 6 0 7.618489 0.526878 -1.259037 32 1 0 -1.530281 -1.997811 1.020215 33 1 0 -0.310032 1.097683 1.110742 34 1 0 -1.677821 0.381749 1.984476 35 1 0 -0.087798 -2.064845 -1.668172 36 1 0 -1.750217 -2.615984 -1.401397 37 1 0 -0.401754 -3.464995 -0.634067 38 1 0 -1.000081 1.231665 -1.316820 39 1 0 -2.680038 0.023949 -2.544275 40 1 0 -5.973787 -1.209278 0.921981 41 1 0 -5.077453 -0.298847 -3.166828 42 1 0 -3.620225 1.988158 2.330656 43 1 0 3.059465 -1.178683 3.232422 44 1 0 -3.047401 4.353468 -1.034165 45 1 0 5.094677 -0.866620 2.289512 46 1 0 3.091616 -0.207234 -1.434176 47 1 0 7.228084 -0.217506 1.269715 48 1 0 5.246142 0.440992 -2.474163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423820 0.000000 3 F 8.711029 4.673618 0.000000 4 O 4.534076 4.239900 6.277385 0.000000 5 N 4.946070 3.357483 6.048212 2.974910 0.000000 6 N 2.557965 5.325895 8.661568 3.073219 4.828999 7 N 5.861719 4.480021 6.298786 2.843615 1.349810 8 N 7.011134 4.492022 5.889121 4.798061 2.184340 9 N 9.333196 12.790001 15.663955 9.440782 11.138202 10 C 3.793827 2.868577 5.649584 1.404229 2.456149 11 C 2.832506 3.130273 6.340656 2.383398 3.809204 12 C 3.550273 2.878647 6.364660 2.396785 1.444029 13 C 4.967824 2.362353 4.123231 2.410372 2.825539 14 C 3.953253 4.172303 6.371358 2.792225 4.991895 15 C 1.745392 4.152784 7.798635 2.982946 4.281181 16 C 5.202550 1.353663 3.579340 3.718353 3.279420 17 C 6.194376 3.607021 3.604227 2.740565 3.636909 18 C 2.535219 6.235335 9.913386 4.311640 5.633733 19 C 6.509718 2.335048 2.339063 4.848679 4.315912 20 C 7.344466 4.101562 2.349382 4.125422 4.596519 21 C 5.787953 3.378963 5.783908 4.210788 1.340289 22 C 1.712061 5.980261 10.094353 5.038061 5.774982 23 C 7.453356 3.585392 1.338207 4.976526 4.855998 24 C 3.974112 7.604164 11.055744 5.099803 6.617629 25 C 6.978290 4.982850 6.172740 4.057576 2.082778 26 C 4.700941 8.689762 12.359125 6.455795 7.722758 27 C 4.959339 8.021281 10.976858 4.824489 6.740190 28 C 6.071253 9.956960 13.449145 7.373754 8.759140 29 C 6.274901 9.377329 12.185814 5.991285 7.903379 30 C 6.752560 10.271089 13.375258 7.178759 8.844434 31 C 8.176353 11.657499 14.625868 8.403811 10.092751 32 H 2.792779 2.406230 6.044783 3.293883 4.038759 33 H 3.252596 3.868458 7.399068 2.520407 2.072667 34 H 3.179641 2.291451 6.433097 3.337602 2.055124 35 H 4.377551 4.998471 6.936632 2.492947 5.170424 36 H 4.823639 4.006302 5.443854 3.066911 5.113670 37 H 3.908977 4.700843 7.049494 3.819813 5.900728 38 H 5.136923 4.527838 6.320744 0.971576 2.519798 39 H 6.387457 4.477600 4.487975 2.324292 3.905453 40 H 6.925942 2.574726 2.601558 5.816216 4.980432 41 H 8.292867 5.180887 2.587007 4.748824 5.424703 42 H 5.645615 2.961533 5.841114 4.859690 2.124600 43 H 2.445010 6.782037 11.049892 6.067697 6.570071 44 H 7.933369 5.977848 6.586228 4.657339 3.120199 45 H 4.433378 8.664287 12.603904 6.946330 7.933697 46 H 4.879968 7.399832 10.050209 3.910540 6.106989 47 H 6.772720 10.813503 14.442776 8.406034 9.650563 48 H 7.093971 9.852026 12.296231 6.157120 8.236241 6 7 8 9 10 6 N 0.000000 7 N 5.178776 0.000000 8 N 7.000272 2.252669 0.000000 9 N 7.584631 10.834255 12.915785 0.000000 10 C 3.194361 2.957259 4.400456 10.307678 0.000000 11 C 2.476783 4.453973 5.823836 9.998471 1.554065 12 C 3.547747 2.418390 3.593643 10.365762 1.543364 13 C 4.628695 3.288848 4.147183 11.729995 1.526374 14 C 2.979216 5.373841 6.881696 10.002652 2.537775 15 C 1.293517 4.919689 6.446720 8.840615 2.524460 16 C 5.496603 4.074744 4.236652 12.846234 2.558914 17 C 5.429913 3.619216 4.530803 12.087729 2.539142 18 C 1.375014 6.038514 7.785704 6.845735 4.380112 19 C 6.819559 4.965159 4.700817 14.132074 3.846691 20 C 6.765035 4.587075 4.969197 13.434438 3.828257 21 C 6.054213 2.197200 1.319030 12.396319 3.519238 22 C 2.308020 6.441656 7.885023 7.757891 4.737059 23 C 7.341486 5.155727 5.029108 14.374509 4.311379 24 C 2.445379 6.791704 8.700761 5.379493 5.486930 25 C 6.483743 1.320598 1.351439 11.976414 4.057398 26 C 3.730916 7.947266 9.764289 4.820357 6.766944 27 C 2.813897 6.648267 8.742119 4.823073 5.549756 28 C 4.860318 8.828055 10.733688 3.501493 7.862788 29 C 4.194891 7.674939 9.809752 3.503965 6.839138 30 C 5.050896 8.710560 10.759182 2.586588 7.899178 31 C 6.443944 9.855143 11.928164 1.159080 9.216322 32 H 3.318391 4.922312 5.907958 10.900654 2.133997 33 H 2.977570 2.711134 4.198470 9.386632 2.147973 34 H 3.942874 3.294426 3.912201 10.968352 2.193687 35 H 2.716583 5.306285 7.078296 9.185413 2.804591 36 H 4.009277 5.448005 6.769338 10.941735 2.747274 37 H 3.226455 6.382220 7.832687 10.060924 3.485035 38 H 3.768475 2.024412 4.126009 9.647404 1.926703 39 H 5.185124 3.571651 4.908661 11.366903 2.702105 40 H 7.561321 5.764416 5.176928 14.983075 4.705631 41 H 7.497339 5.199681 5.614559 13.827394 4.698366 42 H 6.356293 3.221349 2.146432 12.960030 3.911361 43 H 3.346887 7.270268 8.607952 7.730898 5.745366 44 H 7.216630 2.096388 2.142615 12.217784 4.891890 45 H 4.091562 8.319595 9.973040 5.620953 7.053385 46 H 2.428648 5.929828 8.084672 5.642326 4.773935 47 H 5.824889 9.761085 11.599681 3.479699 8.837693 48 H 4.822147 7.843720 10.043581 3.484223 7.171262 11 12 13 14 15 11 C 0.000000 12 C 2.538498 0.000000 13 C 2.514845 2.525228 0.000000 14 C 1.526034 3.887826 3.062946 0.000000 15 C 1.499602 2.866110 3.844309 2.480094 0.000000 16 C 3.170380 3.063976 1.389441 3.861811 4.479052 17 C 3.530740 3.653488 1.392086 3.568528 4.867138 18 C 3.658282 4.371508 5.852725 4.257106 2.213445 19 C 4.438602 4.369506 2.442793 4.872763 5.810447 20 C 4.704847 4.808397 2.431139 4.633266 6.120563 21 C 4.792564 2.524540 3.429922 5.995749 5.366427 22 C 3.902447 4.459249 6.130974 4.767995 2.429766 23 C 5.048049 5.070754 2.785032 5.170068 6.492526 24 C 4.914426 5.501423 6.979190 5.284910 3.571651 25 C 5.581798 3.461638 4.002821 6.489633 6.150299 26 C 6.144627 6.622722 8.270143 6.567798 4.715829 27 C 5.180074 5.773693 6.983160 5.293787 4.100305 28 C 7.328121 7.755446 9.365263 7.625244 5.958000 29 C 6.537248 7.041820 8.246240 6.554990 5.481986 30 C 7.501947 7.943594 9.360033 7.624703 6.283400 31 C 8.873239 9.269301 10.655357 8.922520 7.692193 32 H 1.090988 2.811320 2.623432 2.156377 2.110204 33 H 2.844248 1.088731 3.443110 4.155851 2.614212 34 H 2.714592 1.085800 2.893538 4.194964 2.997426 35 H 2.149677 4.146398 3.530880 1.086863 2.710068 36 H 2.164140 4.222974 2.689220 1.088791 3.430868 37 H 2.158560 4.687273 3.999875 1.088545 2.728839 38 H 3.215278 2.419874 2.688943 3.745807 3.730759 39 H 3.703538 3.899172 2.122771 3.539119 4.878419 40 H 5.158447 5.039592 3.415548 5.669532 6.460554 41 H 5.578625 5.723096 3.413913 5.318449 6.969981 42 H 4.941185 2.860638 3.749176 6.231341 5.503162 43 H 4.934757 5.316500 7.124065 5.813691 3.486029 44 H 6.436985 4.441166 4.786428 7.210282 7.006562 45 H 6.334275 6.781898 8.539364 6.890533 4.845214 46 H 4.519322 5.190126 6.136761 4.514858 3.686487 47 H 8.268292 8.649290 10.347621 8.605244 6.854184 48 H 6.995337 7.488537 8.493613 6.867974 6.109912 16 17 18 19 20 16 C 0.000000 17 C 2.365357 0.000000 18 C 6.607105 6.739350 0.000000 19 C 1.380107 2.779685 7.962182 0.000000 20 C 2.748049 1.387799 8.076428 2.419892 0.000000 21 C 3.400485 4.189929 6.805179 4.131546 4.812572 22 C 6.620222 7.215243 1.368346 7.972919 8.486295 23 C 2.358341 2.380711 8.589011 1.383492 1.382303 24 C 7.870808 7.705539 1.466518 9.216056 9.074599 25 C 4.521978 4.155470 7.319380 5.120802 4.788952 26 C 9.081505 9.059966 2.503910 10.442728 10.426847 27 C 8.057172 7.472469 2.471621 9.348932 8.840582 28 C 10.267739 10.042824 3.769081 11.619666 11.420585 29 C 9.370460 8.631671 3.747942 10.643619 9.987056 30 C 10.402943 9.856756 4.259176 11.716629 11.226832 31 C 11.743638 11.068645 5.686663 13.041409 12.426870 32 H 2.760663 3.813495 4.307427 3.973751 4.777681 33 H 4.116550 4.455222 3.594791 5.440267 5.706296 34 H 2.947723 4.204022 4.614421 4.235955 5.206618 35 H 4.581017 3.791995 4.031234 5.600629 4.956897 36 H 3.415775 2.923630 5.315049 4.191097 3.782573 37 H 4.580874 4.559402 4.307457 5.533341 5.510930 38 H 3.956710 2.865214 4.874772 5.006139 4.173351 39 H 3.341068 1.079724 6.512508 3.859332 2.144666 40 H 2.146786 3.858462 8.625722 1.078825 3.401563 41 H 3.827494 2.159783 8.835826 3.389792 1.079580 42 H 3.334808 4.694295 7.033043 4.001114 5.208899 43 H 7.531525 8.246831 2.208991 8.875405 9.505884 44 H 5.391426 4.671963 8.059859 5.861969 5.188473 45 H 9.208407 9.455622 2.734068 10.574788 10.798974 46 H 7.290617 6.512126 2.653268 8.535771 7.867160 47 H 11.199114 11.071123 4.643266 12.560949 12.448491 48 H 9.704922 8.709989 4.612870 10.920695 10.028758 21 22 23 24 25 21 C 0.000000 22 C 6.775963 0.000000 23 C 4.764668 8.792547 0.000000 24 C 7.847997 2.534212 9.728090 0.000000 25 C 2.083998 7.643435 5.216475 8.073806 0.000000 26 C 8.891275 3.026747 11.029138 1.398217 9.191033 27 C 8.045985 3.762301 9.667987 1.398189 7.928094 28 C 9.958249 4.405737 12.120439 2.416767 10.052287 29 C 9.208941 4.942769 10.891328 2.416754 8.907811 30 C 10.107098 5.207256 12.063364 2.792907 9.927775 31 C 11.354641 6.611552 13.326135 4.220414 11.030341 32 H 4.771641 4.225423 4.816146 5.677293 5.911118 33 H 3.243610 3.768523 6.091445 4.608339 3.877816 34 H 2.645394 4.380452 5.192227 5.890365 4.125425 35 H 6.308986 4.833226 5.727626 4.808388 6.486023 36 H 5.978679 5.788481 4.316056 6.335772 6.422920 37 H 6.866879 4.696488 5.918279 5.337082 7.509235 38 H 3.743781 5.581555 5.059219 5.562347 3.225008 39 H 4.678255 7.179636 3.365270 7.308192 4.238774 40 H 4.578740 8.488045 2.155542 9.943486 5.813455 41 H 5.647902 9.350537 2.135579 9.735909 5.304263 42 H 1.077201 6.800973 4.888996 8.191151 3.140549 43 H 7.491302 1.076199 9.758729 2.940167 8.426117 44 H 3.124410 8.493090 5.745015 8.685108 1.076892 45 H 9.014284 2.731635 11.280311 2.155319 9.534724 46 H 7.439584 4.017400 8.757996 2.137563 7.216234 47 H 10.808135 5.067637 13.111528 3.397109 10.960681 48 H 9.556616 5.880168 11.035548 3.397149 9.035627 26 27 28 29 30 26 C 0.000000 27 C 2.408371 0.000000 28 C 1.381286 2.781702 0.000000 29 C 2.780866 1.382117 2.419246 0.000000 30 C 2.405292 2.405615 1.398445 1.397337 0.000000 31 C 3.709818 3.711528 2.447323 2.448488 1.427509 32 H 6.801380 6.110465 8.060194 7.484231 8.363938 33 H 5.679769 4.914949 6.774473 6.145343 6.980032 34 H 6.900425 6.377193 8.127663 7.687266 8.479934 35 H 6.149595 4.566279 7.073738 5.744271 6.905082 36 H 7.638472 6.261341 8.676260 7.486906 8.614819 37 H 6.508095 5.483712 7.584126 6.721676 7.682004 38 H 6.874279 5.225427 7.726393 6.298115 7.480055 39 H 8.690921 6.896782 9.565654 7.963557 9.247048 40 H 11.113222 10.182776 12.338933 11.504894 12.523827 41 H 11.112670 9.370326 12.032000 10.437040 11.729430 42 H 9.168584 8.547548 10.316283 9.766992 10.593598 43 H 2.920690 4.305416 4.253407 5.305364 5.288866 44 H 9.805113 8.397423 10.563555 9.266535 10.320559 45 H 1.081022 3.393021 2.126781 3.861809 3.379894 46 H 3.381468 1.079897 3.861474 2.143880 3.389789 47 H 2.141612 3.862022 1.080344 3.396776 2.149839 48 H 3.861288 2.142172 3.396910 1.080441 2.148703 31 32 33 34 35 31 C 0.000000 32 H 9.760585 0.000000 33 H 8.294764 3.328556 0.000000 34 H 9.846970 2.571746 1.773928 0.000000 35 H 8.140717 3.051667 4.215843 4.675023 0.000000 36 H 9.882838 2.508926 4.709171 4.522807 1.771598 37 H 8.980531 2.482509 4.885776 4.825200 1.768718 38 H 8.647533 4.021487 2.527287 3.475665 3.438413 39 H 10.390593 4.256177 4.486534 4.652102 3.442430 40 H 13.875195 4.513999 6.118482 4.702722 6.487354 41 H 12.865008 5.744583 6.555624 6.209399 5.501034 42 H 11.888226 4.687544 3.638477 2.544272 6.700410 43 H 6.623205 5.160484 4.586598 5.141420 5.891211 44 H 11.333780 6.845501 4.763817 5.173248 7.096193 45 H 4.572052 6.839647 5.870167 6.893345 6.630011 46 H 4.589354 5.531015 4.444168 5.897594 3.689735 47 H 2.664790 8.940956 7.653639 8.954616 8.097281 48 H 2.666822 8.004895 6.644837 8.235547 5.948088 36 37 38 39 40 36 H 0.000000 37 H 1.768606 0.000000 38 H 3.921002 4.783593 0.000000 39 H 3.023240 4.583907 2.405718 0.000000 40 H 5.021499 6.209436 5.975632 4.938073 0.000000 41 H 4.422258 6.188823 4.731802 2.497873 4.283767 42 H 6.214762 6.991782 4.554286 5.339197 4.212745 43 H 6.831628 5.670714 6.556317 8.231552 9.324093 44 H 7.098648 8.263649 3.743937 4.600014 6.582886 45 H 7.970925 6.746082 7.386102 9.198087 11.157888 46 H 5.408003 4.843224 4.338916 5.881986 9.420038 47 H 9.669406 8.507938 8.746026 10.619590 13.243638 48 H 7.710056 7.109249 6.401556 7.937453 11.838243 41 42 43 44 45 41 H 0.000000 42 H 6.129946 0.000000 43 H 10.389126 7.447168 0.000000 44 H 5.505761 4.152691 9.279131 0.000000 45 H 11.557086 9.170657 2.264630 10.226905 0.000000 46 H 8.351297 8.002657 4.766748 7.658169 4.279357 47 H 13.081122 11.120987 4.706747 11.479863 2.452093 48 H 10.373223 10.202572 6.322185 9.282452 4.942205 46 47 48 46 H 0.000000 47 H 4.941811 0.000000 48 H 2.478659 4.286997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890170 0.0625093 0.0605433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7280193422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6881833482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000061 -0.000470 -0.000163 Rot= 1.000000 0.000045 -0.000009 0.000006 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1506 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1266 574. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901802 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010083 -0.000008205 -0.000022984 2 9 0.000006974 -0.000002205 -0.000005027 3 9 -0.000003664 -0.000001636 -0.000002854 4 8 0.000011725 0.000004338 -0.000009771 5 7 -0.000000127 -0.000008655 -0.000009659 6 7 0.000012071 0.000003861 0.000005705 7 7 -0.000000318 0.000002999 0.000003279 8 7 0.000004262 -0.000001924 -0.000007611 9 7 -0.000008481 -0.000009918 0.000006654 10 6 -0.000003776 -0.000017059 0.000006963 11 6 -0.000001640 0.000013033 -0.000011736 12 6 -0.000002528 -0.000004082 0.000013181 13 6 0.000001527 0.000003616 -0.000024325 14 6 -0.000000799 -0.000003635 -0.000003491 15 6 0.000009124 -0.000000803 0.000024380 16 6 -0.000007678 0.000000240 0.000013646 17 6 0.000013900 0.000002089 0.000012952 18 6 -0.000015537 0.000001890 -0.000009695 19 6 0.000004033 -0.000003052 0.000003430 20 6 -0.000014811 -0.000004917 0.000000789 21 6 0.000007100 -0.000006593 -0.000002856 22 6 0.000005220 -0.000006754 0.000006325 23 6 0.000012276 0.000005615 -0.000013058 24 6 0.000005592 -0.000001559 -0.000003458 25 6 -0.000017354 0.000002186 0.000025937 26 6 0.000007577 0.000007770 -0.000007417 27 6 -0.000001212 0.000002004 -0.000007827 28 6 -0.000019221 -0.000005624 0.000004156 29 6 0.000004168 -0.000000745 0.000014208 30 6 0.000003158 -0.000004495 -0.000004511 31 6 0.000008868 0.000032707 -0.000005584 32 1 -0.000000306 -0.000002923 0.000004395 33 1 0.000004350 -0.000007203 -0.000002427 34 1 -0.000007358 -0.000001001 0.000001794 35 1 -0.000000378 0.000005364 -0.000000849 36 1 -0.000000708 0.000001576 -0.000004663 37 1 -0.000000119 0.000001167 -0.000004639 38 1 -0.000001672 0.000002569 0.000004170 39 1 -0.000000183 0.000001650 -0.000000342 40 1 0.000001536 -0.000003680 -0.000002453 41 1 -0.000001241 0.000003692 0.000000162 42 1 -0.000004924 0.000000822 0.000004565 43 1 0.000000932 -0.000002682 -0.000001626 44 1 -0.000002995 0.000000328 0.000006070 45 1 0.000000194 -0.000000613 0.000004705 46 1 -0.000000529 0.000003536 0.000001690 47 1 0.000003035 0.000000926 0.000001488 48 1 0.000000020 0.000005986 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032707 RMS 0.000008049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023593 RMS 0.000004971 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= -2.42D-07 DEPred=-2.63D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.09D-02 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00356 0.00457 0.00507 0.00687 Eigenvalues --- 0.00883 0.01205 0.01329 0.01575 0.01620 Eigenvalues --- 0.01730 0.01825 0.01847 0.02023 0.02104 Eigenvalues --- 0.02112 0.02147 0.02183 0.02189 0.02220 Eigenvalues --- 0.02222 0.02226 0.02237 0.02240 0.02256 Eigenvalues --- 0.02261 0.02286 0.02288 0.02314 0.02319 Eigenvalues --- 0.02332 0.02426 0.02522 0.02558 0.02677 Eigenvalues --- 0.02977 0.03161 0.04020 0.04739 0.05043 Eigenvalues --- 0.05237 0.05543 0.05668 0.05740 0.05772 Eigenvalues --- 0.06124 0.06903 0.07805 0.09282 0.12905 Eigenvalues --- 0.15568 0.15853 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16010 0.16085 0.16256 0.16473 0.16890 Eigenvalues --- 0.18049 0.18621 0.19083 0.22016 0.22423 Eigenvalues --- 0.22799 0.22936 0.23423 0.23618 0.24048 Eigenvalues --- 0.24279 0.24651 0.24918 0.24966 0.25010 Eigenvalues --- 0.25106 0.25173 0.25399 0.25984 0.26748 Eigenvalues --- 0.28021 0.28464 0.29307 0.29554 0.30268 Eigenvalues --- 0.31646 0.32290 0.32846 0.33756 0.34948 Eigenvalues --- 0.34986 0.34997 0.35098 0.35252 0.35805 Eigenvalues --- 0.35883 0.35933 0.35984 0.36025 0.36045 Eigenvalues --- 0.36150 0.36188 0.36281 0.36420 0.36489 Eigenvalues --- 0.36499 0.39922 0.41395 0.42152 0.42902 Eigenvalues --- 0.43501 0.44681 0.45716 0.46213 0.46706 Eigenvalues --- 0.47179 0.47823 0.47994 0.48103 0.48255 Eigenvalues --- 0.48665 0.49075 0.49669 0.50296 0.52789 Eigenvalues --- 0.53575 0.54158 0.55731 0.57754 0.60734 Eigenvalues --- 0.63588 0.66239 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.31227171D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56906 1.03878 0.29191 -0.71577 -0.21484 RFO-DIIS coefs: 0.02563 0.00523 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034041 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29831 -0.00002 0.00006 -0.00010 -0.00003 3.29828 R2 3.23533 0.00001 -0.00005 0.00005 0.00001 3.23533 R3 2.55805 -0.00000 -0.00002 0.00001 -0.00000 2.55805 R4 2.52884 0.00000 0.00002 -0.00001 0.00001 2.52886 R5 2.65361 0.00001 -0.00002 0.00003 0.00001 2.65362 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72882 0.00001 0.00001 0.00001 0.00002 2.72884 R9 2.53278 0.00000 -0.00003 0.00003 -0.00001 2.53277 R10 2.44439 -0.00000 0.00001 -0.00001 0.00000 2.44439 R11 2.59840 -0.00002 0.00004 -0.00005 -0.00002 2.59838 R12 2.49557 0.00001 -0.00000 0.00001 0.00001 2.49557 R13 2.49261 -0.00000 0.00006 -0.00006 -0.00000 2.49260 R14 2.55385 -0.00002 0.00003 -0.00005 -0.00002 2.55383 R15 2.19034 -0.00001 0.00002 -0.00002 -0.00001 2.19034 R16 2.93676 -0.00001 0.00004 -0.00008 -0.00004 2.93672 R17 2.91654 -0.00000 -0.00004 0.00004 0.00000 2.91654 R18 2.88443 -0.00001 -0.00003 0.00001 -0.00001 2.88442 R19 2.88379 -0.00000 -0.00002 0.00002 -0.00000 2.88378 R20 2.83384 0.00000 -0.00002 0.00002 0.00000 2.83384 R21 2.06167 0.00001 -0.00001 0.00002 0.00001 2.06167 R22 2.05740 0.00000 -0.00002 0.00002 0.00000 2.05741 R23 2.05187 0.00000 0.00001 -0.00000 0.00001 2.05187 R24 2.62566 0.00000 -0.00004 0.00004 0.00000 2.62567 R25 2.63066 -0.00001 0.00003 -0.00004 -0.00002 2.63064 R26 2.05387 -0.00000 0.00001 -0.00001 -0.00000 2.05387 R27 2.05752 0.00000 -0.00001 0.00001 0.00001 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60802 -0.00001 0.00002 -0.00002 0.00000 2.60803 R30 2.62256 0.00001 -0.00002 0.00003 0.00001 2.62257 R31 2.04038 -0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58580 0.00001 -0.00001 0.00001 0.00001 2.58581 R33 2.77132 0.00000 -0.00002 0.00003 0.00000 2.77132 R34 2.61442 0.00001 -0.00002 0.00002 0.00000 2.61442 R35 2.03868 -0.00000 0.00000 -0.00001 -0.00000 2.03868 R36 2.61217 -0.00001 0.00003 -0.00004 -0.00001 2.61216 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00001 0.00001 0.00000 2.03562 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64225 -0.00000 0.00002 -0.00002 -0.00000 2.64225 R41 2.64219 0.00000 -0.00002 0.00001 -0.00001 2.64219 R42 2.03503 0.00000 0.00000 -0.00001 -0.00000 2.03503 R43 2.61025 -0.00001 0.00003 -0.00004 -0.00001 2.61024 R44 2.04284 0.00000 -0.00002 0.00003 0.00001 2.04284 R45 2.61182 -0.00000 0.00001 -0.00000 0.00000 2.61183 R46 2.04071 -0.00000 -0.00000 0.00000 0.00000 2.04071 R47 2.64268 0.00000 -0.00001 0.00001 -0.00000 2.64268 R48 2.04155 0.00000 -0.00001 0.00002 0.00000 2.04156 R49 2.64058 -0.00001 0.00002 -0.00003 -0.00001 2.64057 R50 2.04174 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0.00002 0.00002 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00001 3.13991 D98 -0.00174 -0.00000 0.00000 -0.00001 -0.00001 -0.00175 D99 -0.00107 0.00000 -0.00005 0.00006 0.00002 -0.00105 D100 3.14048 0.00000 -0.00005 0.00004 -0.00000 3.14048 D101 -3.13706 -0.00000 -0.00008 0.00005 -0.00003 -3.13709 D102 0.01380 -0.00000 -0.00008 0.00003 -0.00005 0.01375 D103 0.00417 -0.00000 0.00002 -0.00005 -0.00003 0.00413 D104 -3.12816 -0.00000 0.00001 -0.00007 -0.00005 -3.12821 D105 3.13801 0.00000 0.00008 -0.00005 0.00003 3.13804 D106 -0.00130 0.00000 0.00006 -0.00004 0.00002 -0.00127 D107 -0.00322 0.00000 -0.00002 0.00005 0.00003 -0.00320 D108 3.14065 0.00000 -0.00003 0.00006 0.00003 3.14068 D109 -0.00242 0.00000 -0.00001 0.00003 0.00002 -0.00240 D110 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13952 D111 3.13001 0.00000 -0.00000 0.00005 0.00004 3.13006 D112 -0.00708 0.00000 0.00000 0.00002 0.00002 -0.00706 D113 0.00055 -0.00000 0.00001 -0.00002 -0.00001 0.00054 D114 -3.14003 0.00000 -0.00001 0.00001 -0.00000 -3.14004 D115 3.13982 -0.00000 0.00002 -0.00003 -0.00001 3.13981 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00001 -0.00032 D118 -3.13993 -0.00000 0.00000 -0.00002 -0.00002 -3.13995 D119 3.13681 0.00000 -0.00001 0.00003 0.00002 3.13683 D120 -0.00281 -0.00000 -0.00000 0.00001 0.00000 -0.00280 D121 0.00124 0.00000 0.00001 -0.00000 0.00000 0.00124 D122 3.14086 0.00000 -0.00000 0.00002 0.00001 3.14087 D123 -3.14135 -0.00000 0.00002 -0.00003 -0.00001 -3.14136 D124 -0.00174 0.00000 0.00002 -0.00001 0.00001 -0.00173 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001878 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-2.144361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733214 -1.595731 2.606084 2 9 0 -3.552371 -0.914765 1.745941 3 9 0 -6.931077 -0.946876 -1.483016 4 8 0 -0.781772 0.289182 -1.229047 5 7 0 -2.155705 1.985706 0.791879 6 7 0 1.555646 -1.055335 0.245002 7 7 0 -1.943752 2.720327 -0.320502 8 7 0 -3.759960 3.468155 0.782549 9 7 0 8.629863 0.827864 -1.738816 10 6 0 -1.498990 -0.196683 -0.123874 11 6 0 -0.868759 -1.561389 0.270391 12 6 0 -1.357309 0.808107 1.039009 13 6 0 -2.968058 -0.400601 -0.484502 14 6 0 -0.773083 -2.487911 -0.938401 15 6 0 0.484406 -1.383142 0.891666 16 6 0 -3.928545 -0.752686 0.455739 17 6 0 -3.410304 -0.241606 -1.794851 18 6 0 2.646636 -0.946638 1.074801 19 6 0 -5.262360 -0.941974 0.156065 20 6 0 -4.739913 -0.422578 -2.148965 21 6 0 -3.248540 2.435412 1.424210 22 6 0 2.385775 -1.201979 2.393563 23 6 0 -5.643946 -0.769641 -1.162549 24 6 0 3.940132 -0.573273 0.493295 25 6 0 -2.930710 3.596678 -0.276786 26 6 0 5.116437 -0.573432 1.249149 27 6 0 4.002623 -0.205859 -0.854305 28 6 0 6.322501 -0.212739 0.680598 29 6 0 5.204579 0.155653 -1.432980 30 6 0 6.373664 0.155141 -0.667619 31 6 0 7.618565 0.526593 -1.259263 32 1 0 -1.530203 -1.997744 1.020290 33 1 0 -0.310279 1.097699 1.111159 34 1 0 -1.678232 0.381685 1.984602 35 1 0 -0.087839 -2.064631 -1.668158 36 1 0 -1.750223 -2.615847 -1.401329 37 1 0 -0.401689 -3.464843 -0.634098 38 1 0 -1.000015 1.231881 -1.316514 39 1 0 -2.679909 0.024344 -2.544248 40 1 0 -5.973710 -1.209732 0.921667 41 1 0 -5.077290 -0.298460 -3.166935 42 1 0 -3.620552 1.988070 2.330773 43 1 0 3.059520 -1.178529 3.232443 44 1 0 -3.047627 4.353546 -1.033870 45 1 0 5.094642 -0.865732 2.289679 46 1 0 3.091767 -0.208019 -1.434405 47 1 0 7.228049 -0.216849 1.269760 48 1 0 5.246303 0.439998 -2.474499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423777 0.000000 3 F 8.711091 4.673633 0.000000 4 O 4.533906 4.239842 6.277443 0.000000 5 N 4.946098 3.357625 6.048087 2.974900 0.000000 6 N 2.557954 5.325825 8.661540 3.073120 4.829196 7 N 5.861690 4.480149 6.298668 2.843610 1.349809 8 N 7.011193 4.492349 5.889080 4.798124 2.184347 9 N 9.333223 12.790119 15.663908 9.440811 11.138829 10 C 3.793777 2.868489 5.649569 1.404234 2.456156 11 C 2.832483 3.130039 6.340644 2.383379 3.809208 12 C 3.550274 2.878600 6.364548 2.396791 1.444039 13 C 4.967843 2.362342 4.123223 2.410394 2.825514 14 C 3.953264 4.171921 6.371208 2.792274 4.991870 15 C 1.745374 4.152678 7.798643 2.982833 4.281271 16 C 5.202567 1.353661 3.579341 3.718356 3.279442 17 C 6.194403 3.607012 3.604232 2.740631 3.636772 18 C 2.535219 6.235313 9.913375 4.311489 5.633930 19 C 6.509754 2.335060 2.339066 4.848706 4.315886 20 C 7.344515 4.101560 2.349378 4.125498 4.596360 21 C 5.788031 3.379277 5.783850 4.210822 1.340286 22 C 1.712064 5.980258 10.094388 5.037877 5.775099 23 C 7.453401 3.585396 1.338214 4.976572 4.855878 24 C 3.974119 7.604166 11.055703 5.099673 6.617912 25 C 6.978279 4.983071 6.172666 4.057618 2.082764 26 C 4.700959 8.689738 12.359077 6.455573 7.722845 27 C 4.959342 8.021332 10.976802 4.824513 6.740763 28 C 6.071268 9.956952 13.449071 7.373558 8.759311 29 C 6.274910 9.377394 12.185738 5.991311 7.903979 30 C 6.752582 10.271132 13.375180 7.178678 8.844843 31 C 8.176383 11.657555 14.625774 8.403745 10.093194 32 H 2.792743 2.405947 6.044858 3.293888 4.038725 33 H 3.252421 3.868349 7.398986 2.520430 2.072702 34 H 3.179856 2.291319 6.432871 3.337624 2.055104 35 H 4.377573 4.998124 6.936394 2.492949 5.170405 36 H 4.823635 4.005837 5.443655 3.067046 5.113597 37 H 3.909012 4.700456 7.049378 3.819834 5.900718 38 H 5.136754 4.527830 6.320775 0.971577 2.519761 39 H 6.387485 4.477593 4.487974 2.324396 3.905314 40 H 6.925972 2.574745 2.601567 5.816231 4.980445 41 H 8.292926 5.180884 2.586996 4.748917 5.424508 42 H 5.645768 2.961946 5.841101 4.859754 2.124612 43 H 2.445012 6.782062 11.049944 6.067503 6.570184 44 H 7.933342 5.978061 6.586151 4.657386 3.120184 45 H 4.433404 8.664231 12.603878 6.946042 7.933577 46 H 4.879966 7.399910 10.050157 3.910713 6.107760 47 H 6.772737 10.813478 14.442699 8.405791 9.650620 48 H 7.093976 9.852115 12.296140 6.157238 8.237000 6 7 8 9 10 6 N 0.000000 7 N 5.178919 0.000000 8 N 7.000470 2.252682 0.000000 9 N 7.584624 10.834869 12.916506 0.000000 10 C 3.194394 2.957266 4.400526 10.307832 0.000000 11 C 2.476787 4.453971 5.823887 9.998464 1.554046 12 C 3.547981 2.418423 3.593655 10.366307 1.543365 13 C 4.628688 3.288813 4.147264 11.730056 1.526367 14 C 2.979211 5.373826 6.881702 10.002521 2.537739 15 C 1.293517 4.919731 6.446830 8.840614 2.524453 16 C 5.496576 4.074772 4.236829 12.846316 2.558872 17 C 5.429900 3.619051 4.530737 12.087702 2.539154 18 C 1.375005 6.038639 7.785902 6.845751 4.380121 19 C 6.819528 4.965150 4.700949 14.132118 3.846658 20 C 6.765022 4.586899 4.969093 13.434386 3.828264 21 C 6.054424 2.197196 1.319028 12.396992 3.519293 22 C 2.308014 6.441695 7.885148 7.757929 4.737035 23 C 7.341454 5.155614 5.029088 14.374483 4.311356 24 C 2.445364 6.791919 8.701047 5.379506 5.486963 25 C 6.483893 1.320601 1.351430 11.977091 4.057437 26 C 3.730921 7.947259 9.764351 4.820346 6.766905 27 C 2.813855 6.648826 8.742732 4.823101 5.549897 28 C 4.860310 8.828138 10.733843 3.501478 7.862770 29 C 4.194857 7.675532 9.810412 3.503994 6.839279 30 C 5.050884 8.710917 10.759618 2.586591 7.899248 31 C 6.443935 9.855539 11.928647 1.159077 9.216401 32 H 3.318383 4.922290 5.907994 10.900627 2.133988 33 H 2.977827 2.711238 4.198493 9.387295 2.147968 34 H 3.943247 3.294427 3.912137 10.969036 2.193698 35 H 2.716598 5.306262 7.078287 9.185307 2.804530 36 H 4.009286 5.447971 6.769301 10.941629 2.747246 37 H 3.226408 6.382212 7.832709 10.060650 3.485006 38 H 3.768433 2.024389 4.126050 9.647597 1.926697 39 H 5.185127 3.571456 4.908556 11.366851 2.702153 40 H 7.561277 5.764452 5.177129 14.983135 4.705587 41 H 7.497334 5.199453 5.614372 13.827299 4.698384 42 H 6.356553 3.221353 2.146412 12.960722 3.911453 43 H 3.346882 7.270298 8.608075 7.730961 5.745338 44 H 7.216760 2.096387 2.142595 12.218476 4.891927 45 H 4.091594 8.319366 9.972862 5.620928 7.053286 46 H 2.428584 5.930635 8.085499 5.642361 4.774166 47 H 5.824890 9.761039 11.599697 3.479661 8.837637 48 H 4.822101 7.844520 10.044444 3.484271 7.171456 11 12 13 14 15 11 C 0.000000 12 C 2.538497 0.000000 13 C 2.514826 2.525188 0.000000 14 C 1.526033 3.887828 3.062810 0.000000 15 C 1.499603 2.866216 3.844311 2.480108 0.000000 16 C 3.170275 3.063908 1.389442 3.861551 4.479022 17 C 3.530794 3.653417 1.392076 3.568519 4.867160 18 C 3.658278 4.371726 5.852723 4.257109 2.213439 19 C 4.438522 4.369416 2.442792 4.872513 5.810426 20 C 4.704892 4.808303 2.431130 4.633228 6.120590 21 C 4.792607 2.524531 3.429989 5.995743 5.366549 22 C 3.902438 4.459365 6.130986 4.768017 2.429757 23 C 5.048029 5.070642 2.785016 5.169913 6.492525 24 C 4.914417 5.501718 6.979183 5.284883 3.571642 25 C 5.581819 3.461652 4.002846 6.489631 6.150358 26 C 6.144640 6.622854 8.270095 6.567880 4.715839 27 C 5.180035 5.774222 6.983199 5.293600 4.100275 28 C 7.328120 7.755647 9.365214 7.625279 5.957998 29 C 6.537212 7.042358 8.246273 6.554806 5.481961 30 C 7.501935 7.943985 9.360029 7.624634 6.283394 31 C 8.873229 9.269716 10.655353 8.922441 7.692192 32 H 1.090991 2.811235 2.623489 2.156378 2.110196 33 H 2.844212 1.088734 3.443084 4.155897 2.614244 34 H 2.714646 1.085805 2.893457 4.194976 2.997687 35 H 2.149665 4.146436 3.530680 1.086862 2.710090 36 H 2.164142 4.222925 2.689054 1.088794 3.430882 37 H 2.158563 4.687281 3.999776 1.088545 2.728846 38 H 3.215253 2.419863 2.688947 3.745840 3.730671 39 H 3.703648 3.899139 2.122773 3.539231 4.878463 40 H 5.158328 5.039504 3.415545 5.669226 6.460513 41 H 5.578704 5.722999 3.413904 5.318483 6.970024 42 H 4.941274 2.860635 3.749302 6.231371 5.503342 43 H 4.934746 5.316602 7.124083 5.813714 3.486018 44 H 6.437004 4.441187 4.786444 7.210284 7.006606 45 H 6.334320 6.781857 8.539295 6.890730 4.845248 46 H 4.519260 5.190815 6.136846 4.514531 3.686441 47 H 8.268303 8.649402 10.347550 8.605336 6.854190 48 H 6.995281 7.489188 8.493670 6.867697 6.109875 16 17 18 19 20 16 C 0.000000 17 C 2.365360 0.000000 18 C 6.607106 6.739324 0.000000 19 C 1.380108 2.779694 7.962180 0.000000 20 C 2.748049 1.387806 8.076410 2.419895 0.000000 21 C 3.400634 4.189863 6.805398 4.131634 4.812472 22 C 6.620246 7.215238 1.368350 7.972952 8.486309 23 C 2.358335 2.380710 8.588994 1.383492 1.382298 24 C 7.870811 7.705487 1.466520 9.216047 9.074548 25 C 4.522082 4.155353 7.319514 5.120870 4.788808 26 C 9.081483 9.059876 2.503917 10.442704 10.426771 27 C 8.057211 7.472442 2.471619 9.348937 8.840534 28 C 10.267718 10.042718 3.769083 11.619635 11.420484 29 C 9.370501 8.631627 3.747944 10.643621 9.986987 30 C 10.402960 9.856678 4.259188 11.716619 11.226742 31 C 11.743659 11.068557 5.686681 13.041399 12.426764 32 H 2.760604 3.813636 4.307409 3.973731 4.777820 33 H 4.116473 4.455198 3.594993 5.440181 5.706252 34 H 2.947563 4.203907 4.614830 4.235752 5.206448 35 H 4.580738 3.791866 4.031263 5.600341 4.956743 36 H 3.415429 2.923653 5.315058 4.190756 3.782543 37 H 4.580639 4.559426 4.307433 5.533114 5.510933 38 H 3.956725 2.865217 4.874668 5.006168 4.173373 39 H 3.341076 1.079724 6.512480 3.859341 2.144669 40 H 2.146784 3.858470 8.625719 1.078824 3.401566 41 H 3.827493 2.159789 8.835807 3.389792 1.079579 42 H 3.335019 4.694298 7.033322 4.001255 5.208862 43 H 7.531566 8.246826 2.208998 8.875458 9.505902 44 H 5.391526 4.671836 8.059967 5.862040 5.188316 45 H 9.208367 9.455529 2.734083 10.574763 10.798908 46 H 7.290684 6.512141 2.653265 8.535790 7.867136 47 H 11.199078 11.070999 4.643269 12.560909 12.448378 48 H 9.704979 8.709958 4.612869 10.920701 10.028685 21 22 23 24 25 21 C 0.000000 22 C 6.776117 0.000000 23 C 4.764626 8.792569 0.000000 24 C 7.848299 2.534229 9.728049 0.000000 25 C 2.083972 7.643486 5.216413 8.074031 0.000000 26 C 8.891379 3.026759 11.029081 1.398216 9.191021 27 C 8.046571 3.762326 9.667945 1.398185 7.928677 28 C 9.958438 4.405752 12.120362 2.416764 10.052370 29 C 9.209564 4.942798 10.891272 2.416753 8.908444 30 C 10.107532 5.207290 12.063297 2.792918 9.928157 31 C 11.355113 6.611596 13.326057 4.220431 11.030770 32 H 4.771657 4.225399 4.816213 5.677270 5.911124 33 H 3.243587 3.768525 6.091364 4.608676 3.877879 34 H 2.645317 4.380798 5.192013 5.890836 4.125379 35 H 6.308975 4.833271 5.727387 4.808386 6.486004 36 H 5.978616 5.788498 4.315851 6.335759 6.422897 37 H 6.866892 4.696514 5.918161 5.337003 7.509241 38 H 3.743785 5.581390 5.059239 5.562287 3.225040 39 H 4.678168 7.179623 3.365267 7.308129 4.238615 40 H 4.578884 8.488081 2.155547 9.943482 5.813580 41 H 5.647743 9.350552 2.135573 9.735846 5.304042 42 H 1.077202 6.801199 4.889007 8.191504 3.140519 43 H 7.491455 1.076199 9.758764 2.940195 8.426159 44 H 3.124382 8.493115 5.744952 8.685306 1.076892 45 H 9.014171 2.731633 11.280265 2.155324 9.534470 46 H 7.440356 4.017427 8.757968 2.137560 7.217065 47 H 10.808204 5.067646 13.111444 3.397107 10.960619 48 H 9.557404 5.880199 11.035487 3.397146 9.036488 26 27 28 29 30 26 C 0.000000 27 C 2.408362 0.000000 28 C 1.381282 2.781691 0.000000 29 C 2.780854 1.382120 2.419230 0.000000 30 C 2.405294 2.405620 1.398444 1.397332 0.000000 31 C 3.709829 3.711538 2.447337 2.448490 1.427515 32 H 6.801386 6.110410 8.060185 7.484179 8.363914 33 H 5.679873 4.915631 6.774688 6.146035 6.980513 34 H 6.900772 6.377829 8.128068 7.687915 8.480485 35 H 6.149703 4.566100 7.073798 5.744098 6.905034 36 H 7.638555 6.261191 8.676302 7.486754 8.614769 37 H 6.508195 5.483378 7.584151 6.721343 7.681850 38 H 6.874064 5.225621 7.726229 6.298318 7.480078 39 H 8.690811 6.896748 9.565522 7.963498 9.246946 40 H 11.113212 10.182782 12.338918 11.504903 12.523832 41 H 11.112582 9.370254 12.031878 10.436937 11.729309 42 H 9.168761 8.548148 10.316537 9.767626 10.594071 43 H 2.920703 4.305466 4.253435 5.305421 5.288924 44 H 9.805061 8.398002 10.563600 9.267173 10.320923 45 H 1.081026 3.393018 2.126776 3.861800 3.379896 46 H 3.381461 1.079898 3.861464 2.143883 3.389793 47 H 2.141607 3.862013 1.080345 3.396762 2.149835 48 H 3.861277 2.142172 3.396897 1.080442 2.148697 31 32 33 34 35 31 C 0.000000 32 H 9.760563 0.000000 33 H 8.295278 3.328399 0.000000 34 H 9.847542 2.571672 1.773943 0.000000 35 H 8.140658 3.051661 4.215971 4.675090 0.000000 36 H 9.882778 2.508924 4.709189 4.522711 1.771597 37 H 8.980361 2.482523 4.885803 4.825239 1.768721 38 H 8.647579 4.021471 2.527318 3.475655 3.438416 39 H 10.390477 4.256359 4.486562 4.652046 3.442408 40 H 13.875202 4.513917 6.118382 4.702507 6.487027 41 H 12.864862 5.744759 6.555589 6.209229 5.500938 42 H 11.888735 4.687605 3.638424 2.544192 6.700439 43 H 6.623274 5.160455 4.586568 5.141758 5.891260 44 H 11.334197 6.845512 4.763902 5.173209 7.096172 45 H 4.572062 6.839690 5.870020 6.893543 6.630230 46 H 4.589361 5.530935 4.445077 5.898326 3.689383 47 H 2.664801 8.940962 7.653730 8.954947 8.097400 48 H 2.666819 8.004822 6.645684 8.236271 5.947809 36 37 38 39 40 36 H 0.000000 37 H 1.768610 0.000000 38 H 3.921099 4.783608 0.000000 39 H 3.023439 4.584035 2.405726 0.000000 40 H 5.021087 6.209134 5.975665 4.938081 0.000000 41 H 4.422332 6.188901 4.731826 2.497875 4.283767 42 H 6.214721 6.991838 4.554310 5.339181 4.212940 43 H 6.831644 5.670745 6.556136 8.231531 9.324157 44 H 7.098642 8.263656 3.743981 4.599831 6.583020 45 H 7.971112 6.746370 7.385760 9.197974 11.157877 46 H 5.407735 4.842689 4.339341 5.882005 9.420052 47 H 9.669503 8.508058 8.745780 10.619438 13.243619 48 H 7.709816 7.108775 6.401913 7.937409 11.838254 41 42 43 44 45 41 H 0.000000 42 H 6.129852 0.000000 43 H 10.389141 7.447397 0.000000 44 H 5.505511 4.152655 9.279145 0.000000 45 H 11.557017 9.170631 2.264590 10.226602 0.000000 46 H 8.351247 8.003411 4.766803 7.659011 4.279358 47 H 13.080990 11.121131 4.706760 11.479753 2.452083 48 H 10.373108 10.203347 6.322250 9.283347 4.942198 46 47 48 46 H 0.000000 47 H 4.941803 0.000000 48 H 2.478659 4.286985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625075 0.0605432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7245366256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6847007182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000024 -0.000045 -0.000031 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901803 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007092 -0.000004486 -0.000016007 2 9 0.000000594 -0.000001680 -0.000002335 3 9 0.000000550 -0.000000804 -0.000001262 4 8 0.000004697 0.000005578 -0.000007333 5 7 0.000005836 -0.000012794 -0.000003488 6 7 0.000007393 0.000003434 0.000002894 7 7 -0.000005219 0.000004356 0.000006954 8 7 0.000009528 -0.000004220 -0.000005619 9 7 -0.000006937 0.000009729 0.000005950 10 6 -0.000003127 -0.000010282 0.000005817 11 6 -0.000001980 0.000005751 -0.000007008 12 6 -0.000002792 -0.000001392 0.000013430 13 6 0.000001955 0.000003743 -0.000017272 14 6 -0.000000026 -0.000004768 -0.000004260 15 6 0.000005555 -0.000002337 0.000016078 16 6 -0.000008957 -0.000002151 0.000008751 17 6 0.000008573 0.000001608 0.000006477 18 6 -0.000011831 0.000002200 -0.000005312 19 6 0.000007747 -0.000002164 0.000005838 20 6 -0.000008242 -0.000003046 0.000001119 21 6 0.000000625 -0.000010047 0.000005452 22 6 0.000005972 -0.000007448 0.000003667 23 6 0.000003704 0.000003293 -0.000013842 24 6 0.000004592 -0.000000403 -0.000000127 25 6 -0.000015270 0.000009007 0.000009631 26 6 0.000006127 0.000003966 -0.000003485 27 6 -0.000000315 0.000001454 -0.000011261 28 6 -0.000011773 -0.000002426 0.000006693 29 6 0.000000299 0.000002029 0.000010433 30 6 0.000000847 0.000010948 -0.000004517 31 6 0.000007815 -0.000005102 -0.000003812 32 1 0.000001100 -0.000002627 0.000000914 33 1 0.000001905 -0.000003868 -0.000001695 34 1 -0.000002330 -0.000002526 -0.000001526 35 1 0.000000600 0.000004481 -0.000002248 36 1 0.000001403 0.000001548 -0.000003143 37 1 0.000000205 0.000001432 -0.000005007 38 1 -0.000000885 0.000001985 0.000001586 39 1 0.000000708 0.000003026 0.000000459 40 1 0.000000133 -0.000003696 -0.000002334 41 1 -0.000001183 0.000003316 -0.000000647 42 1 -0.000002771 -0.000002152 0.000003731 43 1 0.000001117 -0.000003776 -0.000001491 44 1 -0.000001696 0.000000870 0.000004972 45 1 0.000000321 -0.000000416 0.000002014 46 1 0.000001034 0.000003492 0.000001845 47 1 0.000001969 0.000001245 0.000001496 48 1 -0.000000475 0.000006122 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017272 RMS 0.000005755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018241 RMS 0.000003062 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= -1.56D-08 DEPred=-2.14D-08 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.19D-03 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00349 0.00423 0.00503 0.00731 Eigenvalues --- 0.00873 0.01200 0.01334 0.01561 0.01599 Eigenvalues --- 0.01753 0.01828 0.01848 0.02057 0.02106 Eigenvalues --- 0.02118 0.02179 0.02189 0.02202 0.02220 Eigenvalues --- 0.02225 0.02228 0.02238 0.02256 0.02260 Eigenvalues --- 0.02284 0.02287 0.02314 0.02318 0.02331 Eigenvalues --- 0.02418 0.02496 0.02523 0.02584 0.02686 Eigenvalues --- 0.03202 0.04009 0.04741 0.05067 0.05323 Eigenvalues --- 0.05559 0.05648 0.05733 0.05769 0.05793 Eigenvalues --- 0.06120 0.06896 0.07830 0.09306 0.12679 Eigenvalues --- 0.15613 0.15716 0.15965 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16010 0.16066 0.16174 0.16459 0.16857 Eigenvalues --- 0.18127 0.18531 0.19428 0.22009 0.22266 Eigenvalues --- 0.22446 0.22985 0.23450 0.23591 0.24008 Eigenvalues --- 0.24254 0.24560 0.24921 0.24963 0.24997 Eigenvalues --- 0.25145 0.25179 0.25374 0.25855 0.26041 Eigenvalues --- 0.27432 0.28297 0.29130 0.29619 0.30256 Eigenvalues --- 0.31958 0.32662 0.33480 0.33824 0.34948 Eigenvalues --- 0.34978 0.34991 0.35122 0.35251 0.35842 Eigenvalues --- 0.35904 0.35934 0.35973 0.36021 0.36040 Eigenvalues --- 0.36145 0.36248 0.36304 0.36478 0.36499 Eigenvalues --- 0.36644 0.39898 0.41326 0.42153 0.42899 Eigenvalues --- 0.43480 0.44837 0.45645 0.46034 0.46757 Eigenvalues --- 0.46789 0.47239 0.47972 0.48142 0.48258 Eigenvalues --- 0.48677 0.49033 0.49729 0.50963 0.52768 Eigenvalues --- 0.53495 0.54219 0.55304 0.57874 0.60828 Eigenvalues --- 0.64143 0.66426 1.28661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.65834420D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74125 -0.74125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040951 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29828 -0.00001 -0.00003 -0.00000 -0.00003 3.29825 R2 3.23533 0.00000 0.00000 -0.00000 -0.00000 3.23533 R3 2.55805 -0.00000 -0.00000 0.00000 -0.00000 2.55805 R4 2.52886 -0.00000 0.00001 0.00000 0.00001 2.52887 R5 2.65362 0.00001 0.00001 0.00000 0.00001 2.65363 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00001 -0.00000 -0.00000 -0.00001 2.55076 R8 2.72884 -0.00000 0.00001 -0.00001 0.00000 2.72884 R9 2.53277 -0.00000 -0.00000 -0.00001 -0.00001 2.53276 R10 2.44439 0.00000 0.00000 -0.00000 -0.00000 2.44439 R11 2.59838 -0.00001 -0.00001 -0.00000 -0.00001 2.59837 R12 2.49557 0.00001 0.00000 0.00001 0.00001 2.49559 R13 2.49260 0.00000 -0.00000 0.00001 0.00001 2.49261 R14 2.55383 -0.00001 -0.00001 -0.00000 -0.00002 2.55382 R15 2.19034 -0.00001 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93672 -0.00000 -0.00003 -0.00000 -0.00003 2.93669 R17 2.91654 -0.00000 0.00000 -0.00002 -0.00002 2.91652 R18 2.88442 -0.00000 -0.00001 -0.00001 -0.00002 2.88440 R19 2.88378 0.00000 -0.00000 -0.00001 -0.00001 2.88377 R20 2.83384 0.00000 0.00000 0.00000 0.00000 2.83384 R21 2.06167 0.00000 0.00000 0.00001 0.00001 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00001 -0.00000 0.00000 2.05188 R24 2.62567 0.00001 0.00000 -0.00001 -0.00001 2.62566 R25 2.63064 -0.00001 -0.00001 0.00000 -0.00001 2.63063 R26 2.05387 0.00000 -0.00000 0.00001 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60803 -0.00001 0.00000 0.00000 0.00000 2.60803 R30 2.62257 0.00001 0.00001 -0.00000 0.00001 2.62258 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58581 0.00000 0.00001 0.00000 0.00001 2.58582 R33 2.77132 0.00000 0.00000 -0.00000 0.00000 2.77132 R34 2.61442 0.00001 0.00000 -0.00000 -0.00000 2.61442 R35 2.03868 0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61216 -0.00001 -0.00001 0.00000 -0.00000 2.61216 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03562 0.00000 0.00000 -0.00000 -0.00000 2.03562 R39 2.03372 0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R41 2.64219 0.00000 -0.00001 -0.00000 -0.00001 2.64218 R42 2.03503 0.00000 -0.00000 0.00000 0.00000 2.03503 R43 2.61024 -0.00001 -0.00001 -0.00000 -0.00001 2.61023 R44 2.04284 0.00000 0.00001 -0.00000 0.00000 2.04285 R45 2.61183 -0.00000 0.00000 0.00000 0.00000 2.61183 R46 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 R47 2.64268 0.00000 -0.00000 0.00000 -0.00000 2.64268 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64057 -0.00000 -0.00001 -0.00000 -0.00001 2.64057 R50 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R51 2.69761 0.00000 0.00001 -0.00000 0.00001 2.69762 A1 1.55845 0.00000 0.00000 -0.00001 -0.00001 1.55845 A2 1.86695 -0.00000 -0.00001 -0.00003 -0.00004 1.86691 A3 2.09213 0.00002 0.00003 0.00002 0.00005 2.09218 A4 1.91158 -0.00001 -0.00000 -0.00001 -0.00001 1.91157 A5 2.27011 -0.00001 -0.00002 0.00001 -0.00001 2.27010 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78905 0.00001 -0.00001 0.00002 0.00000 1.78905 A8 1.79043 0.00001 -0.00002 0.00000 -0.00001 1.79041 A9 1.87170 0.00000 -0.00001 0.00004 0.00004 1.87174 A10 1.89743 0.00000 0.00000 -0.00001 -0.00000 1.89743 A11 1.93035 -0.00000 0.00002 -0.00003 -0.00001 1.93034 A12 1.92126 -0.00000 0.00001 -0.00001 0.00000 1.92126 A13 1.91022 0.00000 0.00000 -0.00001 -0.00001 1.91021 A14 1.93195 -0.00000 -0.00003 0.00002 -0.00001 1.93193 A15 1.93653 -0.00000 -0.00002 0.00001 -0.00000 1.93653 A16 1.94622 0.00000 0.00001 0.00002 0.00002 1.94624 A17 1.85432 0.00000 0.00001 -0.00003 -0.00002 1.85430 A18 1.92171 0.00000 0.00001 -0.00001 0.00001 1.92172 A19 1.91733 0.00000 0.00000 0.00001 0.00001 1.91734 A20 1.88583 -0.00000 -0.00001 -0.00001 -0.00002 1.88581 A21 1.92966 -0.00000 -0.00000 -0.00003 -0.00003 1.92963 A22 1.90302 0.00001 0.00003 0.00002 0.00004 1.90306 A23 1.88167 -0.00000 -0.00003 0.00001 -0.00002 1.88165 A24 1.88745 -0.00000 -0.00001 -0.00000 -0.00001 1.88744 A25 1.95343 0.00000 0.00001 0.00000 0.00001 1.95344 A26 1.90815 0.00000 0.00001 0.00000 0.00001 1.90816 A27 2.14040 -0.00001 -0.00004 0.00000 -0.00003 2.14036 A28 2.10935 0.00000 0.00003 -0.00001 0.00002 2.10937 A29 2.03343 0.00000 0.00001 0.00000 0.00001 2.03344 A30 1.91233 -0.00000 -0.00001 -0.00000 -0.00001 1.91231 A31 1.93036 -0.00000 0.00000 -0.00001 -0.00000 1.93035 A32 1.92287 0.00000 0.00000 0.00001 0.00001 1.92288 A33 1.90298 0.00000 -0.00000 -0.00001 -0.00001 1.90297 A34 1.89875 0.00000 0.00000 0.00001 0.00001 1.89877 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98654 0.00000 0.00001 0.00001 0.00001 1.98655 A37 2.11893 -0.00000 -0.00001 -0.00002 -0.00003 2.11891 A38 2.17766 -0.00000 0.00000 0.00001 0.00001 2.17768 A39 2.07513 -0.00000 -0.00001 0.00000 -0.00001 2.07511 A40 2.04779 0.00000 0.00001 -0.00000 0.00001 2.04780 A41 2.16025 -0.00000 -0.00000 0.00000 -0.00000 2.16024 A42 2.12899 -0.00000 -0.00001 -0.00000 -0.00001 2.12898 A43 2.05618 -0.00000 0.00001 -0.00000 0.00001 2.05618 A44 2.09800 0.00000 -0.00000 0.00001 0.00000 2.09800 A45 1.99940 0.00000 -0.00000 -0.00000 -0.00001 1.99940 A46 2.07221 -0.00000 -0.00001 -0.00000 -0.00001 2.07219 A47 2.21156 0.00000 0.00001 0.00001 0.00002 2.21158 A48 2.04478 -0.00000 -0.00001 -0.00000 -0.00001 2.04477 A49 2.11438 0.00000 -0.00000 -0.00001 -0.00001 2.11437 A50 2.12402 -0.00000 0.00001 0.00001 0.00002 2.12404 A51 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12352 0.00000 0.00000 0.00000 0.00001 2.12353 A53 2.09136 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92766 0.00000 0.00001 0.00001 0.00002 1.92768 A55 2.14040 0.00000 0.00002 -0.00002 -0.00000 2.14040 A56 2.21511 -0.00000 -0.00003 0.00001 -0.00002 2.21510 A57 1.92470 -0.00000 -0.00000 0.00001 0.00000 1.92470 A58 2.10893 0.00000 0.00000 -0.00001 -0.00001 2.10893 A59 2.24955 0.00000 0.00000 0.00000 0.00001 2.24956 A60 2.06807 -0.00000 -0.00000 0.00000 -0.00000 2.06807 A61 2.08450 -0.00000 -0.00001 -0.00000 -0.00001 2.08449 A62 2.13062 0.00000 0.00001 0.00000 0.00001 2.13063 A63 2.12663 -0.00000 0.00001 0.00000 0.00001 2.12664 A64 2.08116 0.00000 -0.00000 0.00000 0.00000 2.08117 A65 2.07539 0.00000 -0.00001 -0.00000 -0.00001 2.07538 A66 2.00581 -0.00001 0.00002 -0.00001 0.00001 2.00582 A67 2.12264 0.00000 -0.00000 0.00001 0.00001 2.12265 A68 2.15472 0.00000 -0.00001 0.00000 -0.00001 2.15470 A69 2.10834 -0.00000 0.00000 0.00000 0.00001 2.10835 A70 2.09833 0.00000 0.00000 0.00001 0.00001 2.09834 A71 2.07648 -0.00000 -0.00000 -0.00001 -0.00001 2.07646 A72 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A73 2.07091 0.00000 -0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09147 0.00000 0.00001 0.00000 0.00001 2.09148 A76 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08989 -0.00000 -0.00001 0.00000 -0.00001 2.08988 A78 2.09229 0.00000 0.00001 0.00000 0.00001 2.09230 A79 2.10137 -0.00000 -0.00000 -0.00001 -0.00001 2.10136 A80 2.08953 -0.00000 -0.00000 0.00000 -0.00000 2.08953 A81 2.09156 -0.00000 -0.00001 -0.00000 -0.00002 2.09155 A82 2.09431 0.00000 0.00001 0.00000 0.00001 2.09432 A83 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A84 3.14072 0.00000 -0.00005 0.00007 0.00002 3.14074 A85 3.14179 -0.00001 0.00037 -0.00052 -0.00015 3.14164 D1 0.00543 0.00000 0.00003 -0.00003 -0.00000 0.00543 D2 -3.12623 -0.00000 0.00001 -0.00005 -0.00004 -3.12627 D3 -0.00518 0.00000 -0.00002 0.00006 0.00004 -0.00515 D4 3.13428 0.00000 0.00000 0.00007 0.00007 3.13435 D5 -2.86794 0.00000 -0.00000 -0.00012 -0.00013 -2.86806 D6 -0.79114 0.00000 0.00001 -0.00011 -0.00010 -0.79125 D7 1.33343 -0.00000 -0.00002 -0.00012 -0.00013 1.33330 D8 3.02527 -0.00000 0.00004 0.00014 0.00018 3.02545 D9 0.01590 -0.00000 -0.00001 0.00001 0.00000 0.01591 D10 -1.01683 -0.00000 0.00005 0.00001 0.00007 -1.01676 D11 1.05602 -0.00000 0.00006 0.00000 0.00006 1.05608 D12 3.12588 0.00000 0.00007 0.00002 0.00009 3.12598 D13 1.96167 -0.00000 0.00012 0.00017 0.00029 1.96196 D14 -2.24867 -0.00000 0.00012 0.00016 0.00028 -2.24838 D15 -0.17880 0.00000 0.00013 0.00018 0.00031 -0.17849 D16 -0.02247 0.00000 0.00002 0.00000 0.00002 -0.02245 D17 3.12314 0.00000 0.00003 -0.00010 -0.00007 3.12306 D18 -3.01411 -0.00000 -0.00004 -0.00015 -0.00019 -3.01430 D19 0.13150 -0.00000 -0.00003 -0.00025 -0.00028 0.13121 D20 -0.00403 -0.00000 -0.00002 -0.00001 -0.00004 -0.00407 D21 3.12724 -0.00000 -0.00000 0.00001 0.00001 3.12725 D22 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D23 -3.13580 0.00000 -0.00003 0.00001 -0.00002 -3.13582 D24 -0.00474 -0.00000 -0.00000 -0.00002 -0.00002 -0.00476 D25 3.13115 0.00000 0.00002 0.00001 0.00002 3.13117 D26 0.01805 -0.00000 -0.00002 -0.00001 -0.00003 0.01802 D27 -3.12776 -0.00000 -0.00003 0.00010 0.00007 -3.12769 D28 -0.00814 0.00000 0.00001 0.00002 0.00003 -0.00811 D29 3.13927 -0.00000 -0.00001 -0.00001 -0.00001 3.13926 D30 -0.90436 -0.00000 -0.00014 0.00016 0.00002 -0.90434 D31 1.24473 0.00000 -0.00013 0.00017 0.00004 1.24478 D32 -2.98771 0.00000 -0.00013 0.00015 0.00002 -2.98769 D33 -2.96573 -0.00000 -0.00014 0.00014 0.00000 -2.96573 D34 -0.81664 -0.00000 -0.00013 0.00016 0.00003 -0.81662 D35 1.23410 -0.00000 -0.00014 0.00014 0.00000 1.23410 D36 1.19035 0.00000 -0.00011 0.00014 0.00002 1.19037 D37 -2.94374 0.00000 -0.00010 0.00015 0.00005 -2.94370 D38 -0.89300 0.00000 -0.00011 0.00013 0.00002 -0.89298 D39 1.28836 0.00000 -0.00002 0.00021 0.00018 1.28854 D40 -0.79392 -0.00000 -0.00005 0.00021 0.00016 -0.79377 D41 -2.89681 -0.00000 -0.00006 0.00021 0.00014 -2.89667 D42 -2.94939 0.00000 -0.00002 0.00025 0.00023 -2.94917 D43 1.25152 0.00000 -0.00005 0.00025 0.00020 1.25171 D44 -0.85137 0.00000 -0.00006 0.00025 0.00018 -0.85119 D45 -0.83524 0.00001 -0.00003 0.00024 0.00021 -0.83504 D46 -2.91752 0.00000 -0.00006 0.00024 0.00018 -2.91734 D47 1.26278 0.00000 -0.00007 0.00024 0.00017 1.26294 D48 -3.03247 0.00000 -0.00006 0.00020 0.00014 -3.03234 D49 0.11169 0.00000 -0.00009 0.00023 0.00014 0.11183 D50 1.19231 0.00000 -0.00007 0.00017 0.00011 1.19242 D51 -1.94671 0.00000 -0.00009 0.00020 0.00011 -1.94660 D52 -0.92836 0.00000 -0.00006 0.00018 0.00012 -0.92824 D53 2.21580 0.00000 -0.00009 0.00021 0.00012 2.21592 D54 1.12872 0.00000 -0.00002 0.00001 -0.00001 1.12872 D55 -0.96955 0.00000 -0.00001 0.00003 0.00002 -0.96954 D56 -3.06608 0.00000 -0.00002 0.00002 0.00001 -3.06607 D57 -1.03442 -0.00000 -0.00003 -0.00001 -0.00004 -1.03446 D58 -3.13269 -0.00000 -0.00002 -0.00000 -0.00002 -3.13271 D59 1.05397 -0.00000 -0.00002 -0.00000 -0.00003 1.05394 D60 -3.10929 0.00000 -0.00002 -0.00001 -0.00003 -3.10932 D61 1.07562 0.00000 -0.00001 0.00001 -0.00001 1.07561 D62 -1.02091 0.00000 -0.00002 0.00000 -0.00001 -1.02092 D63 1.85534 0.00000 -0.00003 0.00036 0.00033 1.85567 D64 -1.27519 0.00000 -0.00005 0.00033 0.00028 -1.27491 D65 -2.27033 0.00000 -0.00004 0.00039 0.00035 -2.26998 D66 0.88232 0.00000 -0.00006 0.00036 0.00030 0.88262 D67 -0.17628 0.00000 -0.00004 0.00039 0.00036 -0.17592 D68 2.97637 0.00000 -0.00005 0.00036 0.00031 2.97668 D69 0.00696 0.00000 -0.00005 0.00000 -0.00004 0.00692 D70 3.14073 -0.00000 -0.00002 0.00003 0.00001 3.14074 D71 -3.13709 0.00000 -0.00002 -0.00002 -0.00005 -3.13714 D72 -0.00332 0.00000 0.00001 -0.00000 0.00001 -0.00332 D73 3.14036 -0.00000 0.00003 -0.00003 -0.00001 3.14036 D74 0.00581 0.00000 0.00004 -0.00004 0.00000 0.00581 D75 0.00119 -0.00000 0.00000 -0.00001 -0.00000 0.00118 D76 -3.13336 -0.00000 0.00002 -0.00002 0.00000 -3.13336 D77 3.13674 -0.00000 0.00001 0.00003 0.00004 3.13678 D78 -0.00150 -0.00000 0.00001 0.00002 0.00003 -0.00147 D79 0.00286 -0.00000 -0.00002 0.00001 -0.00001 0.00285 D80 -3.13538 -0.00000 -0.00002 -0.00000 -0.00002 -3.13540 D81 0.00122 0.00000 -0.00000 0.00001 0.00001 0.00123 D82 -3.14102 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D83 3.13561 0.00000 -0.00002 0.00002 0.00000 3.13561 D84 -0.00663 -0.00000 -0.00002 0.00001 -0.00001 -0.00665 D85 0.00420 -0.00000 0.00002 -0.00008 -0.00006 0.00413 D86 -3.13504 -0.00000 -0.00001 -0.00009 -0.00011 -3.13515 D87 3.13932 -0.00000 0.00005 -0.00002 0.00003 3.13935 D88 0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00007 D89 -3.02829 -0.00000 -0.00026 -0.00048 -0.00074 -3.02903 D90 0.11367 -0.00000 -0.00026 -0.00049 -0.00075 0.11292 D91 0.12001 -0.00000 -0.00029 -0.00054 -0.00084 0.11917 D92 -3.02122 -0.00000 -0.00029 -0.00055 -0.00084 -3.02206 D93 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D94 -0.00020 -0.00000 0.00002 -0.00000 0.00001 -0.00019 D95 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00002 0.00000 0.00002 3.13804 D97 3.13991 -0.00000 0.00001 0.00000 0.00001 3.13991 D98 -0.00175 0.00000 -0.00001 -0.00000 -0.00001 -0.00176 D99 -0.00105 0.00000 0.00001 0.00001 0.00002 -0.00103 D100 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D101 -3.13709 -0.00000 -0.00002 -0.00002 -0.00004 -3.13714 D102 0.01375 -0.00000 -0.00004 -0.00006 -0.00010 0.01365 D103 0.00413 -0.00000 -0.00002 -0.00002 -0.00004 0.00410 D104 -3.12821 -0.00000 -0.00004 -0.00006 -0.00010 -3.12831 D105 3.13804 -0.00000 0.00002 0.00002 0.00004 3.13808 D106 -0.00127 0.00000 0.00002 0.00003 0.00004 -0.00123 D107 -0.00320 0.00000 0.00002 0.00001 0.00003 -0.00316 D108 3.14068 0.00000 0.00002 0.00002 0.00004 3.14072 D109 -0.00240 0.00000 0.00002 0.00000 0.00002 -0.00238 D110 -3.13952 -0.00000 -0.00000 -0.00001 -0.00001 -3.13952 D111 3.13006 0.00000 0.00003 0.00004 0.00007 3.13013 D112 -0.00706 0.00000 0.00001 0.00003 0.00005 -0.00701 D113 0.00054 0.00000 -0.00001 0.00001 -0.00000 0.00054 D114 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 D115 3.13981 -0.00000 -0.00001 -0.00000 -0.00001 3.13980 D116 -0.00077 -0.00000 -0.00000 -0.00002 -0.00002 -0.00079 D117 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D118 -3.13995 0.00000 -0.00001 0.00002 0.00001 -3.13994 D119 3.13683 0.00000 0.00001 0.00002 0.00004 3.13686 D120 -0.00280 0.00000 0.00000 0.00003 0.00003 -0.00277 D121 0.00124 -0.00000 0.00000 -0.00002 -0.00002 0.00123 D122 3.14087 -0.00000 0.00001 -0.00003 -0.00001 3.14086 D123 -3.14136 -0.00000 -0.00000 -0.00000 -0.00001 -3.14137 D124 -0.00173 -0.00000 0.00001 -0.00001 -0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002287 0.000006 NO RMS Displacement 0.000410 0.000004 NO Predicted change in Energy=-1.329173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733222 -1.596416 2.605883 2 9 0 -3.552202 -0.914347 1.745947 3 9 0 -6.931096 -0.946546 -1.482832 4 8 0 -0.781702 0.289123 -1.229233 5 7 0 -2.155676 1.985615 0.791786 6 7 0 1.555624 -1.055316 0.244954 7 7 0 -1.944069 2.720224 -0.320664 8 7 0 -3.759907 3.468108 0.782959 9 7 0 8.629791 0.828271 -1.738623 10 6 0 -1.498899 -0.196693 -0.124020 11 6 0 -0.868779 -1.561428 0.270258 12 6 0 -1.357118 0.808105 1.038830 13 6 0 -2.967987 -0.400505 -0.484584 14 6 0 -0.773198 -2.487973 -0.938518 15 6 0 0.484400 -1.383312 0.891544 16 6 0 -3.928454 -0.752364 0.455756 17 6 0 -3.410270 -0.241648 -1.794932 18 6 0 2.646616 -0.946828 1.074766 19 6 0 -5.262303 -0.941571 0.156178 20 6 0 -4.739916 -0.422546 -2.148954 21 6 0 -3.248284 2.435363 1.424463 22 6 0 2.385781 -1.202609 2.393454 23 6 0 -5.643930 -0.769379 -1.162442 24 6 0 3.940099 -0.573313 0.493324 25 6 0 -2.930989 3.596611 -0.276626 26 6 0 5.116285 -0.572813 1.249366 27 6 0 4.002709 -0.206431 -0.854412 28 6 0 6.322339 -0.212042 0.680856 29 6 0 5.204664 0.155164 -1.433042 30 6 0 6.373631 0.155281 -0.667508 31 6 0 7.618531 0.526807 -1.259118 32 1 0 -1.530265 -1.997700 1.020179 33 1 0 -0.310093 1.097762 1.110817 34 1 0 -1.677886 0.381677 1.984474 35 1 0 -0.087934 -2.064743 -1.668288 36 1 0 -1.750356 -2.615822 -1.401435 37 1 0 -0.401887 -3.464938 -0.634219 38 1 0 -1.000000 1.231804 -1.316735 39 1 0 -2.679885 0.024124 -2.544404 40 1 0 -5.973628 -1.209170 0.921857 41 1 0 -5.077340 -0.298534 -3.166921 42 1 0 -3.620056 1.987999 2.331113 43 1 0 3.059548 -1.179481 3.232325 44 1 0 -3.048150 4.353470 -1.033682 45 1 0 5.094406 -0.864608 2.290038 46 1 0 3.091946 -0.209060 -1.434656 47 1 0 7.227791 -0.215639 1.270173 48 1 0 5.246472 0.439086 -2.474675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423751 0.000000 3 F 8.711010 4.673646 0.000000 4 O 4.534133 4.239777 6.277439 0.000000 5 N 4.946476 3.357154 6.047817 2.974964 0.000000 6 N 2.557952 5.325669 8.661495 3.073083 4.829082 7 N 5.862248 4.479629 6.298116 2.843738 1.349806 8 N 7.011467 4.491814 5.888922 4.798393 2.184359 9 N 9.333254 12.789836 15.663863 9.440676 11.138614 10 C 3.793937 2.868424 5.649549 1.404239 2.456120 11 C 2.832450 3.130037 6.340590 2.383400 3.809148 12 C 3.550620 2.878410 6.364495 2.396781 1.444041 13 C 4.967911 2.362332 4.123213 2.410380 2.825339 14 C 3.953094 4.171992 6.371183 2.792284 4.991812 15 C 1.745360 4.152601 7.798590 2.982909 4.281310 16 C 5.202566 1.353660 3.579342 3.718324 3.279053 17 C 6.194440 3.607006 3.604234 2.740639 3.636732 18 C 2.535223 6.235133 9.913318 4.311537 5.633942 19 C 6.509700 2.335070 2.339070 4.848686 4.315501 20 C 7.344501 4.101559 2.349375 4.125509 4.596248 21 C 5.788211 3.378798 5.783837 4.210995 1.340278 22 C 1.712063 5.980135 10.094323 5.038062 5.775373 23 C 7.453344 3.585396 1.338220 4.976560 4.855607 24 C 3.974129 7.603943 11.055649 5.099647 6.617829 25 C 6.978741 4.982514 6.172200 4.057878 2.082768 26 C 4.700972 8.689413 12.358963 6.455434 7.722457 27 C 4.959359 8.021203 10.976829 4.824588 6.740974 28 C 6.071280 9.956617 13.448962 7.373398 8.758923 29 C 6.274929 9.377235 12.185767 5.991332 7.904114 30 C 6.752609 10.270883 13.375145 7.178595 8.844701 31 C 8.176416 11.657299 14.625746 8.403647 10.093039 32 H 2.792644 2.405956 6.044746 3.293897 4.038576 33 H 3.253048 3.868235 7.398911 2.520347 2.072737 34 H 3.180007 2.291208 6.432930 3.337608 2.055092 35 H 4.377460 4.998156 6.936398 2.492944 5.170389 36 H 4.823479 4.005956 5.443636 3.067026 5.113484 37 H 3.908722 4.700552 7.049327 3.819852 5.900660 38 H 5.137102 4.527662 6.320656 0.971575 2.519857 39 H 6.387559 4.477586 4.487975 2.324435 3.905433 40 H 6.925875 2.574752 2.601585 5.816199 4.979993 41 H 8.292912 5.180882 2.586983 4.748946 5.424465 42 H 5.645756 2.961526 5.841294 4.859887 2.124604 43 H 2.445007 6.781951 11.049884 6.067743 6.570587 44 H 7.933874 5.977483 6.585528 4.657677 3.120190 45 H 4.433421 8.663853 12.603728 6.945863 7.932983 46 H 4.879988 7.399890 10.050252 3.910950 6.108287 47 H 6.772745 10.813085 14.442552 8.405580 9.650068 48 H 7.093994 9.852010 12.296214 6.157312 8.237312 6 7 8 9 10 6 N 0.000000 7 N 5.179042 0.000000 8 N 7.000406 2.252684 0.000000 9 N 7.584610 10.834972 12.916336 0.000000 10 C 3.194290 2.957237 4.400629 10.307661 0.000000 11 C 2.476797 4.453985 5.823892 9.998455 1.554029 12 C 3.547766 2.418457 3.593672 10.365955 1.543354 13 C 4.628614 3.288499 4.147284 11.729917 1.526357 14 C 2.979351 5.373825 6.881774 10.002693 2.537718 15 C 1.293515 4.919951 6.446876 8.840604 2.524462 16 C 5.496484 4.074246 4.236490 12.846137 2.558837 17 C 5.429852 3.618826 4.531011 12.087637 2.539155 18 C 1.374998 6.038947 7.785907 6.845767 4.380078 19 C 6.819454 4.964554 4.700565 14.131981 3.846630 20 C 6.764986 4.586547 4.969277 13.434359 3.828258 21 C 6.054223 2.197178 1.319033 12.396634 3.519356 22 C 2.308009 6.442255 7.885352 7.757976 4.737117 23 C 7.341397 5.155084 5.028958 14.374408 4.311330 24 C 2.445349 6.792157 8.700981 5.379520 5.486862 25 C 6.483993 1.320607 1.351421 11.977177 4.057502 26 C 3.730945 7.947181 9.763881 4.820357 6.766706 27 C 2.813794 6.649388 8.743079 4.823104 5.549888 28 C 4.860318 8.828065 10.733388 3.501495 7.862559 29 C 4.194809 7.676021 9.810698 3.503991 6.839233 30 C 5.050873 8.711105 10.759520 2.586593 7.899113 31 C 6.443925 9.855713 11.928545 1.159075 9.216259 32 H 3.318400 4.922184 5.907845 10.900635 2.133963 33 H 2.977643 2.711347 4.198482 9.386877 2.147952 34 H 3.942901 3.294437 3.912097 10.968551 2.193694 35 H 2.716749 5.306339 7.078449 9.185489 2.804496 36 H 4.009400 5.447841 6.769348 10.941798 2.747218 37 H 3.226620 6.382231 7.832740 10.060943 3.484991 38 H 3.768422 2.024554 4.126362 9.647471 1.926674 39 H 5.185099 3.571470 4.909054 11.366826 2.702175 40 H 7.561185 5.763796 5.176560 14.982963 4.705547 41 H 7.497322 5.199179 5.614692 13.827335 4.698389 42 H 6.356217 3.221337 2.146406 12.960188 3.911504 43 H 3.346877 7.271012 8.608394 7.731041 5.745465 44 H 7.216967 2.096398 2.142580 12.218768 4.891999 45 H 4.091664 8.319070 9.972090 5.620934 7.053046 46 H 2.428482 5.931536 8.086239 5.642356 4.774283 47 H 5.824912 9.760792 11.599003 3.479685 8.837378 48 H 4.822030 7.845204 10.044999 3.484263 7.171459 11 12 13 14 15 11 C 0.000000 12 C 2.538477 0.000000 13 C 2.514797 2.525159 0.000000 14 C 1.526028 3.887801 3.062789 0.000000 15 C 1.499605 2.866215 3.844296 2.480113 0.000000 16 C 3.170269 3.063789 1.389440 3.861603 4.478983 17 C 3.530723 3.653439 1.392070 3.568412 4.867135 18 C 3.658274 4.371610 5.852675 4.257179 2.213428 19 C 4.438500 4.369314 2.442788 4.872553 5.810378 20 C 4.704821 4.808304 2.431120 4.633141 6.120554 21 C 4.792554 2.524518 3.430040 5.995746 5.366490 22 C 3.902419 4.459515 6.131012 4.767951 2.429740 23 C 5.047973 5.070582 2.785001 5.169887 6.492473 24 C 4.914411 5.501491 6.979099 5.285004 3.571629 25 C 5.581859 3.461684 4.002693 6.489709 6.150539 26 C 6.144673 6.622402 8.269929 6.568157 4.715856 27 C 5.179990 5.774201 6.983197 5.293562 4.100232 28 C 7.328139 7.755186 9.365037 7.625542 5.958002 29 C 6.537173 7.042264 8.246245 6.554812 5.481925 30 C 7.501933 7.943693 9.359924 7.624789 6.283386 31 C 8.873226 9.269410 10.655241 8.922600 7.692185 32 H 1.090999 2.811204 2.623430 2.156389 2.110189 33 H 2.844286 1.088736 3.443038 4.155928 2.614388 34 H 2.714562 1.085806 2.893513 4.194906 2.997526 35 H 2.149652 4.146393 3.530658 1.086864 2.710102 36 H 2.164135 4.222891 2.689027 1.088795 3.430885 37 H 2.158568 4.687265 3.999751 1.088545 2.728851 38 H 3.215262 2.419864 2.688843 3.745828 3.730786 39 H 3.703566 3.899218 2.122774 3.539061 4.878454 40 H 5.158309 5.039369 3.415538 5.669286 6.460447 41 H 5.578628 5.723027 3.413898 5.318370 6.969995 42 H 4.941162 2.860600 3.749440 6.231326 5.503150 43 H 4.934722 5.316847 7.124142 5.813608 3.485999 44 H 6.437075 4.441228 4.786253 7.210396 7.006859 45 H 6.334402 6.781273 8.539093 6.891130 4.845307 46 H 4.519178 5.191043 6.136943 4.514303 3.686376 47 H 8.268338 8.648828 10.347329 8.605675 6.854205 48 H 6.995213 7.489212 8.493686 6.867596 6.109819 16 17 18 19 20 16 C 0.000000 17 C 2.365363 0.000000 18 C 6.607007 6.739311 0.000000 19 C 1.380108 2.779702 7.962087 0.000000 20 C 2.748048 1.387809 8.076392 2.419899 0.000000 21 C 3.400386 4.190123 6.805244 4.131405 4.812683 22 C 6.620194 7.215277 1.368355 7.972875 8.486315 23 C 2.358328 2.380710 8.588931 1.383491 1.382296 24 C 7.870680 7.705455 1.466522 9.215936 9.074526 25 C 4.521604 4.155382 7.319752 5.120297 4.788679 26 C 9.081264 9.059777 2.503924 10.442515 10.426690 27 C 8.057166 7.472488 2.471620 9.348913 8.840590 28 C 10.267491 10.042613 3.769087 11.619442 11.420404 29 C 9.370433 8.631657 3.747946 10.643582 9.987039 30 C 10.402812 9.856640 4.259202 11.716505 11.226731 31 C 11.743506 11.068517 5.686699 13.041283 12.426757 32 H 2.760570 3.813526 4.307395 3.973664 4.777695 33 H 4.116383 4.455165 3.594965 5.440092 5.706205 34 H 2.947555 4.203997 4.614522 4.235764 5.206537 35 H 4.580775 3.791784 4.031357 5.600382 4.956692 36 H 3.415515 2.923500 5.315118 4.190828 3.782422 37 H 4.580696 4.559300 4.307537 5.533150 5.510814 38 H 3.956576 2.865159 4.874784 5.006022 4.173300 39 H 3.341080 1.079725 6.512508 3.859351 2.144673 40 H 2.146779 3.858477 8.625591 1.078823 3.401574 41 H 3.827491 2.159795 8.835819 3.389792 1.079578 42 H 3.334916 4.694634 7.032979 4.001213 5.209205 43 H 7.531530 8.246902 2.209005 8.875387 9.505933 44 H 5.391002 4.671804 8.060340 5.861374 5.188086 45 H 9.208105 9.455399 2.734104 10.574531 10.798795 46 H 7.290737 6.512271 2.653266 8.535853 7.867265 47 H 11.198801 11.070857 4.643273 12.560669 12.448263 48 H 9.704960 8.710030 4.612867 10.920711 10.028781 21 22 23 24 25 21 C 0.000000 22 C 6.776170 0.000000 23 C 4.764616 8.792517 0.000000 24 C 7.848057 2.534248 9.727981 0.000000 25 C 2.083957 7.643944 5.215993 8.074214 0.000000 26 C 8.890770 3.026752 11.028947 1.398218 9.190830 27 C 8.046692 3.762374 9.667959 1.398182 7.929258 28 C 9.957838 4.405757 12.120230 2.416765 10.052198 29 C 9.209613 4.942845 10.891281 2.416752 8.908967 30 C 10.107243 5.207331 12.063238 2.792930 9.928317 31 C 11.354816 6.611643 13.326001 4.220447 11.030927 32 H 4.771486 4.225337 4.816102 5.677265 5.911010 33 H 3.243535 3.768899 6.091284 4.608462 3.877930 34 H 2.645258 4.380710 5.192062 5.890441 4.125365 35 H 6.309031 4.833248 5.727385 4.808532 6.486186 36 H 5.978625 5.788436 4.315830 6.335869 6.422882 37 H 6.866855 4.696385 5.918114 5.337199 7.509307 38 H 3.743996 5.581700 5.059113 5.562314 3.225346 39 H 4.678574 7.179714 3.365268 7.308140 4.238931 40 H 4.578508 8.487954 2.155556 9.943337 5.812877 41 H 5.648048 9.350578 2.135569 9.735867 5.304035 42 H 1.077202 6.801025 4.889185 8.191076 3.140501 43 H 7.491609 1.076198 9.758724 2.940228 8.426762 44 H 3.124366 8.493697 5.744409 8.685653 1.076892 45 H 9.013296 2.731591 11.280095 2.155333 9.534002 46 H 7.440836 4.017491 8.758058 2.137557 7.218026 47 H 10.807393 5.067635 13.111271 3.397108 10.960229 48 H 9.557681 5.880254 11.035542 3.397143 9.037269 26 27 28 29 30 26 C 0.000000 27 C 2.408354 0.000000 28 C 1.381277 2.781684 0.000000 29 C 2.780841 1.382122 2.419216 0.000000 30 C 2.405296 2.405626 1.398443 1.397328 0.000000 31 C 3.709837 3.711548 2.447348 2.448493 1.427518 32 H 6.801430 6.110363 8.060218 7.484142 8.363922 33 H 5.679400 4.915618 6.774187 6.145914 6.980177 34 H 6.900159 6.377641 8.127455 7.687667 8.480046 35 H 6.149996 4.566079 7.074078 5.744121 6.905207 36 H 7.638808 6.261163 8.676549 7.486766 8.614919 37 H 6.508648 5.483322 7.584588 6.721359 7.682105 38 H 6.873896 5.225835 7.726041 6.298455 7.480028 39 H 8.690759 6.896832 9.565465 7.963568 9.246951 40 H 11.112983 10.182727 12.338685 11.504833 12.523682 41 H 11.112552 9.370351 12.031856 10.437039 11.729354 42 H 9.167965 8.548078 10.315752 9.767489 10.593600 43 H 2.920674 4.305554 4.253438 5.305512 5.288992 44 H 9.805028 8.398777 10.563598 9.267913 10.321280 45 H 1.081028 3.393018 2.126765 3.861790 3.379892 46 H 3.381455 1.079898 3.861456 2.143884 3.389796 47 H 2.141603 3.862007 1.080347 3.396750 2.149833 48 H 3.861265 2.142169 3.396886 1.080443 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760573 0.000000 33 H 8.294917 3.328501 0.000000 34 H 9.847097 2.571593 1.773954 0.000000 35 H 8.140832 3.051666 4.215948 4.674996 0.000000 36 H 9.882935 2.508930 4.709190 4.522679 1.771594 37 H 8.980625 2.482550 4.885878 4.825160 1.768731 38 H 8.647509 4.021447 2.527241 3.475662 3.438412 39 H 10.390478 4.256248 4.486564 4.652158 3.442261 40 H 13.875051 4.513859 6.118274 4.702483 6.487084 41 H 12.864915 5.744624 6.555557 6.209335 5.500870 42 H 11.888257 4.687384 3.638338 2.544102 6.700434 43 H 6.623352 5.160375 4.587059 5.141754 5.891209 44 H 11.334560 6.845413 4.763976 5.173203 7.096412 45 H 4.572062 6.839789 5.869418 6.892789 6.630635 46 H 4.589366 5.530848 4.445344 5.898365 3.689144 47 H 2.664811 8.941017 7.653111 8.954222 8.097751 48 H 2.666822 8.004754 6.645677 8.236142 5.947714 36 37 38 39 40 36 H 0.000000 37 H 1.768612 0.000000 38 H 3.921024 4.783612 0.000000 39 H 3.023196 4.583845 2.405759 0.000000 40 H 5.021193 6.209200 5.975502 4.938089 0.000000 41 H 4.422170 6.188744 4.731789 2.497884 4.283771 42 H 6.214730 6.991733 4.554484 5.339606 4.212742 43 H 6.831544 5.670539 6.556536 8.231668 9.324024 44 H 7.098630 8.263763 3.744308 4.600124 6.582212 45 H 7.971480 6.747017 7.385495 9.197896 11.157600 46 H 5.407541 4.842345 4.339817 5.882172 9.420085 47 H 9.669824 8.508621 8.745497 10.619347 13.243334 48 H 7.709728 7.108631 6.402158 7.937518 11.838236 41 42 43 44 45 41 H 0.000000 42 H 6.130277 0.000000 43 H 10.389195 7.447296 0.000000 44 H 5.505403 4.152634 9.279889 0.000000 45 H 11.556958 9.169564 2.264442 10.226274 0.000000 46 H 8.351406 8.003690 4.766915 7.660172 4.279362 47 H 13.080937 11.120134 4.706726 11.479523 2.452063 48 H 10.373253 10.203433 6.322361 9.284375 4.942189 46 47 48 46 H 0.000000 47 H 4.941797 0.000000 48 H 2.478652 4.286978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625084 0.0605437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7366134904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6967774088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000005 -0.000003 0.000010 Rot= 1.000000 -0.000025 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3103 2862. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901805 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003583 -0.000002906 -0.000013446 2 9 -0.000002642 -0.000001360 -0.000000439 3 9 0.000003969 0.000000033 0.000000460 4 8 0.000004387 0.000006429 -0.000005435 5 7 0.000007941 0.000001118 0.000001669 6 7 0.000003604 0.000005461 0.000001157 7 7 0.000001748 0.000006048 0.000005669 8 7 0.000012355 -0.000009536 0.000000783 9 7 -0.000001034 0.000005817 0.000002860 10 6 -0.000002969 -0.000008646 0.000002773 11 6 -0.000001812 0.000002870 -0.000003577 12 6 -0.000005514 -0.000000362 0.000011344 13 6 0.000000730 0.000000532 -0.000013664 14 6 0.000000385 -0.000005378 -0.000006642 15 6 -0.000002309 -0.000003723 0.000012111 16 6 -0.000012226 -0.000007256 0.000004179 17 6 0.000004693 0.000001074 0.000002334 18 6 -0.000006964 -0.000003118 -0.000001891 19 6 0.000011435 -0.000001393 0.000008518 20 6 -0.000004867 -0.000001501 0.000002323 21 6 -0.000011094 -0.000012896 0.000012903 22 6 0.000007076 -0.000002821 0.000002200 23 6 -0.000003197 0.000001384 -0.000016051 24 6 0.000005432 -0.000001313 0.000003083 25 6 -0.000011015 0.000004731 0.000000095 26 6 0.000004122 0.000002767 -0.000000130 27 6 0.000000775 0.000003988 -0.000012349 28 6 -0.000005726 -0.000002002 0.000007401 29 6 -0.000001882 0.000002381 0.000005782 30 6 0.000002822 0.000006024 -0.000005504 31 6 -0.000002101 0.000003082 0.000001864 32 1 0.000003624 -0.000002630 -0.000003307 33 1 0.000000524 -0.000002313 -0.000000938 34 1 -0.000000057 -0.000001852 -0.000002225 35 1 0.000000709 0.000003052 -0.000002177 36 1 0.000002046 0.000000968 -0.000002984 37 1 0.000000638 0.000001640 -0.000005172 38 1 -0.000001346 0.000002194 -0.000001380 39 1 0.000000661 0.000003670 0.000001286 40 1 -0.000001568 -0.000003600 -0.000002911 41 1 -0.000000922 0.000003022 -0.000001269 42 1 -0.000000850 -0.000000585 0.000005079 43 1 0.000001109 -0.000003561 -0.000001276 44 1 0.000000386 0.000000252 0.000004283 45 1 0.000000071 -0.000000222 0.000000242 46 1 0.000001894 0.000003632 0.000001765 47 1 0.000000932 0.000001014 0.000001200 48 1 -0.000000391 0.000005793 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016051 RMS 0.000005076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011975 RMS 0.000002749 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= -1.64D-08 DEPred=-1.33D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.04D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00306 0.00398 0.00531 0.00757 Eigenvalues --- 0.00884 0.01161 0.01333 0.01549 0.01586 Eigenvalues --- 0.01760 0.01835 0.01848 0.02058 0.02105 Eigenvalues --- 0.02118 0.02180 0.02188 0.02209 0.02220 Eigenvalues --- 0.02224 0.02227 0.02240 0.02255 0.02260 Eigenvalues --- 0.02282 0.02287 0.02314 0.02319 0.02332 Eigenvalues --- 0.02429 0.02508 0.02567 0.02606 0.02696 Eigenvalues --- 0.03301 0.04006 0.04792 0.05097 0.05368 Eigenvalues --- 0.05625 0.05674 0.05746 0.05789 0.06033 Eigenvalues --- 0.06405 0.07049 0.07849 0.09289 0.12636 Eigenvalues --- 0.15463 0.15668 0.15968 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16016 0.16108 0.16126 0.16456 0.16860 Eigenvalues --- 0.18016 0.18604 0.19808 0.21923 0.22259 Eigenvalues --- 0.22431 0.23013 0.23464 0.23632 0.24007 Eigenvalues --- 0.24256 0.24661 0.24945 0.24977 0.24991 Eigenvalues --- 0.25127 0.25212 0.25521 0.25890 0.26791 Eigenvalues --- 0.27475 0.28566 0.29384 0.29609 0.30721 Eigenvalues --- 0.31962 0.32710 0.33572 0.34461 0.34951 Eigenvalues --- 0.34974 0.34997 0.35158 0.35240 0.35810 Eigenvalues --- 0.35918 0.35934 0.35942 0.36028 0.36046 Eigenvalues --- 0.36137 0.36176 0.36357 0.36485 0.36500 Eigenvalues --- 0.37633 0.39933 0.41409 0.42152 0.42884 Eigenvalues --- 0.43416 0.44654 0.45277 0.45877 0.46439 Eigenvalues --- 0.46873 0.47316 0.47994 0.48185 0.48308 Eigenvalues --- 0.48700 0.48937 0.49992 0.52132 0.52920 Eigenvalues --- 0.53374 0.54406 0.56180 0.58183 0.61206 Eigenvalues --- 0.64263 0.67394 1.28686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.83894379D-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: 1.77186 -0.41333 -0.35853 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045991 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29825 -0.00001 -0.00003 -0.00001 -0.00004 3.29821 R2 3.23533 0.00000 0.00000 0.00001 0.00001 3.23535 R3 2.55805 -0.00000 -0.00000 0.00000 0.00000 2.55805 R4 2.52887 -0.00000 0.00001 -0.00001 -0.00000 2.52887 R5 2.65363 0.00001 0.00001 0.00001 0.00002 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55076 0.00001 -0.00001 0.00001 0.00000 2.55077 R8 2.72884 -0.00000 0.00001 -0.00001 -0.00000 2.72884 R9 2.53276 0.00000 -0.00001 0.00001 0.00000 2.53276 R10 2.44439 0.00000 -0.00000 0.00000 -0.00000 2.44439 R11 2.59837 -0.00000 -0.00002 0.00000 -0.00001 2.59836 R12 2.49559 -0.00000 0.00001 -0.00000 0.00001 2.49559 R13 2.49261 -0.00000 0.00001 -0.00001 -0.00000 2.49261 R14 2.55382 -0.00000 -0.00002 -0.00000 -0.00002 2.55380 R15 2.19033 -0.00000 -0.00001 0.00000 -0.00000 2.19033 R16 2.93669 0.00000 -0.00004 0.00002 -0.00002 2.93667 R17 2.91652 0.00001 -0.00002 0.00003 0.00001 2.91653 R18 2.88440 0.00001 -0.00002 0.00003 0.00001 2.88441 R19 2.88377 0.00000 -0.00001 0.00002 0.00001 2.88378 R20 2.83384 0.00000 0.00000 0.00001 0.00001 2.83386 R21 2.06169 -0.00000 0.00001 -0.00001 0.00001 2.06170 R22 2.05741 0.00000 0.00000 0.00000 0.00001 2.05742 R23 2.05188 -0.00000 0.00000 -0.00001 -0.00000 2.05187 R24 2.62566 0.00001 -0.00000 0.00002 0.00002 2.62568 R25 2.63063 -0.00000 -0.00002 0.00000 -0.00001 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60803 -0.00001 0.00000 -0.00001 -0.00001 2.60802 R30 2.62258 0.00000 0.00001 0.00000 0.00001 2.62259 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58582 0.00000 0.00001 -0.00000 0.00001 2.58583 R33 2.77132 0.00001 0.00000 0.00001 0.00002 2.77134 R34 2.61442 0.00001 -0.00000 0.00002 0.00001 2.61443 R35 2.03868 0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61216 -0.00001 -0.00001 -0.00001 -0.00001 2.61215 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03562 0.00000 0.00000 -0.00000 0.00000 2.03562 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R41 2.64218 0.00001 -0.00001 0.00002 0.00001 2.64219 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61023 -0.00000 -0.00001 -0.00001 -0.00002 2.61022 R44 2.04285 0.00000 0.00001 -0.00000 0.00001 2.04285 R45 2.61183 -0.00000 0.00000 -0.00001 -0.00000 2.61183 R46 2.04071 -0.00000 0.00000 -0.00001 -0.00001 2.04071 R47 2.64268 0.00001 -0.00000 0.00001 0.00001 2.64268 R48 2.04156 0.00000 0.00000 0.00000 0.00001 2.04157 R49 2.64057 -0.00000 -0.00001 0.00000 -0.00001 2.64056 R50 2.04174 0.00000 0.00000 0.00000 0.00001 2.04175 R51 2.69762 -0.00000 0.00001 -0.00001 0.00000 2.69762 A1 1.55845 0.00000 -0.00000 0.00001 0.00001 1.55845 A2 1.86691 0.00000 -0.00003 0.00003 -0.00001 1.86690 A3 2.09218 0.00000 0.00005 -0.00001 0.00004 2.09223 A4 1.91157 0.00000 -0.00001 0.00001 0.00000 1.91157 A5 2.27010 -0.00001 -0.00002 -0.00001 -0.00003 2.27007 A6 1.95566 0.00000 -0.00000 0.00001 0.00001 1.95566 A7 1.78905 0.00000 -0.00000 0.00001 0.00000 1.78905 A8 1.79041 0.00001 -0.00002 0.00004 0.00002 1.79044 A9 1.87174 0.00000 0.00002 -0.00001 0.00001 1.87175 A10 1.89743 0.00000 -0.00000 -0.00002 -0.00002 1.89741 A11 1.93034 -0.00000 0.00000 -0.00002 -0.00001 1.93033 A12 1.92126 -0.00001 0.00001 -0.00003 -0.00002 1.92124 A13 1.91021 0.00000 -0.00001 0.00002 0.00001 1.91022 A14 1.93193 0.00000 -0.00002 0.00006 0.00003 1.93197 A15 1.93653 0.00000 -0.00001 0.00002 0.00001 1.93654 A16 1.94624 -0.00000 0.00002 -0.00001 0.00001 1.94625 A17 1.85430 0.00000 -0.00001 0.00001 -0.00000 1.85430 A18 1.92172 0.00000 0.00001 0.00000 0.00001 1.92174 A19 1.91734 -0.00000 0.00001 -0.00001 0.00000 1.91735 A20 1.88581 -0.00000 -0.00002 -0.00002 -0.00004 1.88577 A21 1.92963 0.00001 -0.00003 0.00003 0.00000 1.92963 A22 1.90306 -0.00000 0.00005 -0.00003 0.00002 1.90308 A23 1.88165 -0.00000 -0.00003 0.00002 -0.00002 1.88163 A24 1.88744 -0.00000 -0.00001 -0.00003 -0.00004 1.88739 A25 1.95344 -0.00000 0.00001 0.00001 0.00001 1.95345 A26 1.90816 0.00000 0.00002 0.00000 0.00002 1.90818 A27 2.14036 0.00001 -0.00005 0.00004 -0.00001 2.14036 A28 2.10937 -0.00000 0.00003 -0.00003 -0.00000 2.10937 A29 2.03344 -0.00000 0.00002 -0.00001 0.00001 2.03345 A30 1.91231 -0.00000 -0.00002 -0.00001 -0.00002 1.91229 A31 1.93035 0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92288 0.00000 0.00001 0.00000 0.00001 1.92290 A33 1.90297 0.00000 -0.00001 0.00001 -0.00000 1.90297 A34 1.89877 0.00000 0.00001 0.00000 0.00001 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00001 -0.00001 0.00000 1.98656 A37 2.11891 0.00000 -0.00003 0.00002 -0.00001 2.11890 A38 2.17768 0.00000 0.00001 -0.00000 0.00001 2.17769 A39 2.07511 0.00000 -0.00001 0.00002 0.00000 2.07512 A40 2.04780 -0.00000 0.00002 -0.00002 0.00000 2.04780 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00001 2.16024 A42 2.12898 0.00000 -0.00001 0.00001 -0.00000 2.12898 A43 2.05618 -0.00000 0.00001 -0.00002 -0.00000 2.05618 A44 2.09800 0.00000 -0.00000 0.00001 0.00001 2.09801 A45 1.99940 0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07219 0.00000 -0.00002 0.00001 -0.00001 2.07218 A47 2.21158 -0.00000 0.00002 -0.00001 0.00001 2.21159 A48 2.04477 0.00000 -0.00001 0.00001 -0.00000 2.04477 A49 2.11437 0.00000 -0.00001 0.00001 0.00000 2.11437 A50 2.12404 -0.00000 0.00002 -0.00002 -0.00000 2.12404 A51 2.06830 -0.00000 -0.00000 0.00000 -0.00000 2.06830 A52 2.12353 0.00000 0.00001 0.00001 0.00001 2.12354 A53 2.09135 -0.00000 -0.00000 -0.00001 -0.00001 2.09134 A54 1.92768 -0.00001 0.00002 -0.00004 -0.00002 1.92766 A55 2.14040 0.00001 0.00001 0.00003 0.00004 2.14044 A56 2.21510 0.00000 -0.00003 0.00000 -0.00002 2.21507 A57 1.92470 -0.00000 -0.00000 -0.00001 -0.00001 1.92469 A58 2.10893 0.00000 -0.00000 0.00001 0.00001 2.10893 A59 2.24956 0.00000 0.00001 -0.00000 0.00001 2.24956 A60 2.06807 -0.00000 -0.00000 -0.00000 -0.00001 2.06806 A61 2.08449 0.00000 -0.00001 0.00001 0.00000 2.08449 A62 2.13063 0.00000 0.00001 -0.00001 0.00001 2.13063 A63 2.12664 -0.00000 0.00001 -0.00001 0.00000 2.12664 A64 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A65 2.07538 0.00000 -0.00001 0.00001 -0.00000 2.07538 A66 2.00582 -0.00001 0.00001 -0.00002 -0.00001 2.00580 A67 2.12265 0.00000 0.00000 -0.00000 0.00000 2.12265 A68 2.15470 0.00001 -0.00002 0.00003 0.00001 2.15471 A69 2.10835 -0.00000 0.00001 -0.00000 0.00000 2.10835 A70 2.09834 0.00000 0.00001 -0.00000 0.00001 2.09835 A71 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A72 2.10731 -0.00000 0.00000 -0.00001 -0.00001 2.10730 A73 2.07091 0.00000 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0.00000 -0.00001 0.00000 -0.00001 1.07560 D62 -1.02092 0.00000 -0.00002 0.00000 -0.00001 -1.02094 D63 1.85567 -0.00000 0.00024 0.00003 0.00027 1.85595 D64 -1.27491 -0.00000 0.00020 0.00006 0.00026 -1.27465 D65 -2.26998 0.00000 0.00025 0.00005 0.00030 -2.26968 D66 0.88262 0.00000 0.00021 0.00008 0.00029 0.88291 D67 -0.17592 0.00000 0.00026 0.00003 0.00029 -0.17563 D68 2.97668 0.00000 0.00021 0.00006 0.00028 2.97696 D69 0.00692 0.00000 -0.00006 0.00005 -0.00000 0.00691 D70 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 D71 -3.13714 0.00000 -0.00005 0.00004 -0.00000 -3.13714 D72 -0.00332 0.00000 0.00001 -0.00000 0.00000 -0.00331 D73 3.14036 -0.00000 0.00001 -0.00002 -0.00001 3.14035 D74 0.00581 -0.00000 0.00002 -0.00004 -0.00002 0.00580 D75 0.00118 -0.00000 -0.00000 -0.00001 -0.00001 0.00117 D76 -3.13336 -0.00000 0.00001 -0.00003 -0.00002 -3.13338 D77 3.13678 -0.00000 0.00004 -0.00003 0.00000 3.13679 D78 -0.00147 -0.00000 0.00003 -0.00003 0.00000 -0.00146 D79 0.00285 0.00000 -0.00002 0.00002 0.00000 0.00285 D80 -3.13540 0.00000 -0.00002 0.00002 -0.00000 -3.13540 D81 0.00123 0.00000 0.00000 0.00001 0.00002 0.00125 D82 -3.14102 -0.00000 -0.00001 -0.00001 -0.00002 -3.14104 D83 3.13561 0.00000 -0.00001 0.00003 0.00002 3.13563 D84 -0.00665 0.00000 -0.00002 0.00001 -0.00001 -0.00666 D85 0.00413 0.00000 -0.00004 0.00004 0.00000 0.00414 D86 -3.13515 0.00000 -0.00009 0.00002 -0.00007 -3.13522 D87 3.13935 0.00000 0.00005 -0.00000 0.00004 3.13939 D88 0.00007 -0.00000 -0.00000 -0.00003 -0.00003 0.00004 D89 -3.02903 -0.00000 -0.00070 -0.00010 -0.00080 -3.02983 D90 0.11292 -0.00000 -0.00070 -0.00007 -0.00078 0.11215 D91 0.11917 -0.00000 -0.00079 -0.00005 -0.00084 0.11833 D92 -3.02206 -0.00000 -0.00079 -0.00002 -0.00082 -3.02288 D93 3.14132 0.00000 -0.00000 0.00001 0.00000 3.14133 D94 -0.00019 -0.00000 0.00002 -0.00001 0.00000 -0.00019 D95 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13804 -0.00000 0.00003 -0.00002 0.00000 3.13804 D97 3.13991 -0.00000 0.00001 -0.00002 -0.00001 3.13990 D98 -0.00176 0.00000 -0.00001 0.00000 -0.00001 -0.00177 D99 -0.00103 0.00000 0.00002 0.00000 0.00002 -0.00101 D100 3.14048 0.00000 0.00000 0.00002 0.00002 3.14050 D101 -3.13714 0.00000 -0.00005 0.00002 -0.00003 -3.13717 D102 0.01365 -0.00000 -0.00010 0.00001 -0.00009 0.01356 D103 0.00410 -0.00000 -0.00004 -0.00001 -0.00005 0.00404 D104 -3.12831 -0.00000 -0.00009 -0.00002 -0.00011 -3.12842 D105 3.13808 -0.00000 0.00004 -0.00002 0.00002 3.13810 D106 -0.00123 0.00000 0.00004 -0.00001 0.00003 -0.00119 D107 -0.00316 0.00000 0.00003 0.00001 0.00004 -0.00312 D108 3.14072 0.00000 0.00004 0.00002 0.00006 3.14077 D109 -0.00238 0.00000 0.00002 0.00000 0.00003 -0.00235 D110 -3.13952 -0.00000 -0.00001 -0.00000 -0.00001 -3.13953 D111 3.13013 0.00000 0.00007 0.00001 0.00009 3.13022 D112 -0.00701 0.00000 0.00004 0.00001 0.00005 -0.00696 D113 0.00054 -0.00000 -0.00001 -0.00000 -0.00001 0.00053 D114 -3.14005 -0.00000 -0.00001 0.00000 -0.00001 -3.14006 D115 3.13980 -0.00000 -0.00001 -0.00001 -0.00002 3.13978 D116 -0.00079 -0.00000 -0.00002 -0.00001 -0.00002 -0.00081 D117 -0.00031 0.00000 0.00000 0.00000 0.00001 -0.00030 D118 -3.13994 -0.00000 -0.00000 -0.00001 -0.00001 -3.13996 D119 3.13686 0.00000 0.00003 0.00001 0.00004 3.13690 D120 -0.00277 0.00000 0.00003 -0.00000 0.00002 -0.00275 D121 0.00123 -0.00000 -0.00001 -0.00000 -0.00002 0.00121 D122 3.14086 0.00000 -0.00001 0.00001 0.00000 3.14086 D123 -3.14137 -0.00000 -0.00001 -0.00001 -0.00002 -3.14138 D124 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002796 0.000006 NO RMS Displacement 0.000460 0.000004 NO Predicted change in Energy=-8.982001D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733167 -1.597170 2.605635 2 9 0 -3.552159 -0.914061 1.745996 3 9 0 -6.931252 -0.946222 -1.482573 4 8 0 -0.781746 0.288951 -1.229467 5 7 0 -2.155371 1.985544 0.791719 6 7 0 1.555547 -1.055341 0.244888 7 7 0 -1.943948 2.720121 -0.320790 8 7 0 -3.759367 3.468277 0.783311 9 7 0 8.629670 0.828769 -1.738340 10 6 0 -1.498888 -0.196822 -0.124182 11 6 0 -0.868841 -1.561594 0.270050 12 6 0 -1.356883 0.807967 1.038657 13 6 0 -2.968025 -0.400511 -0.484638 14 6 0 -0.773304 -2.488121 -0.938749 15 6 0 0.484339 -1.383576 0.891382 16 6 0 -3.928475 -0.752168 0.455812 17 6 0 -3.410369 -0.241740 -1.794967 18 6 0 2.646531 -0.947029 1.074720 19 6 0 -5.262357 -0.941260 0.156335 20 6 0 -4.740062 -0.422540 -2.148890 21 6 0 -3.247729 2.435470 1.424702 22 6 0 2.385713 -1.203205 2.393339 23 6 0 -5.644045 -0.769164 -1.162286 24 6 0 3.940001 -0.573316 0.493354 25 6 0 -2.930756 3.596628 -0.276519 26 6 0 5.116044 -0.572061 1.249620 27 6 0 4.002738 -0.206989 -0.854532 28 6 0 6.322078 -0.211155 0.681175 29 6 0 5.204685 0.154745 -1.433089 30 6 0 6.373512 0.155582 -0.667349 31 6 0 7.618396 0.527262 -1.258895 32 1 0 -1.530346 -1.997850 1.019968 33 1 0 -0.309812 1.097509 1.110483 34 1 0 -1.677573 0.381580 1.984343 35 1 0 -0.088038 -2.064875 -1.668508 36 1 0 -1.750471 -2.615922 -1.401661 37 1 0 -0.402023 -3.465107 -0.634486 38 1 0 -1.000062 1.231625 -1.317000 39 1 0 -2.680000 0.023892 -2.544504 40 1 0 -5.973668 -1.208700 0.922084 41 1 0 -5.077553 -0.298583 -3.166841 42 1 0 -3.619324 1.988222 2.331482 43 1 0 3.059488 -1.180336 3.232211 44 1 0 -3.048019 4.353488 -1.033560 45 1 0 5.094066 -0.863316 2.290444 46 1 0 3.092081 -0.210150 -1.434935 47 1 0 7.227419 -0.214159 1.270671 48 1 0 5.246587 0.438228 -2.474841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423758 0.000000 3 F 8.710940 4.673645 0.000000 4 O 4.534360 4.239788 6.277431 0.000000 5 N 4.946694 3.356988 6.047866 2.974973 0.000000 6 N 2.557932 5.325594 8.661511 3.073073 4.828759 7 N 5.862586 4.479422 6.298016 2.843764 1.349807 8 N 7.011596 4.491612 5.889218 4.798501 2.184347 9 N 9.333277 12.789644 15.663916 9.440609 11.138062 10 C 3.794067 2.868435 5.649549 1.404252 2.456128 11 C 2.832428 3.130162 6.340599 2.383412 3.809132 12 C 3.550833 2.878358 6.364539 2.396779 1.444039 13 C 4.967957 2.362344 4.123207 2.410383 2.825376 14 C 3.952961 4.172236 6.371304 2.792260 4.991824 15 C 1.745337 4.152604 7.798585 2.983004 4.281234 16 C 5.202564 1.353660 3.579338 3.718333 3.278994 17 C 6.194463 3.607011 3.604234 2.740636 3.636860 18 C 2.535222 6.235019 9.913308 4.311613 5.633679 19 C 6.509653 2.335066 2.339071 4.848685 4.315467 20 C 7.344487 4.101565 2.349369 4.125509 4.596376 21 C 5.788292 3.378648 5.784153 4.211084 1.340279 22 C 1.712071 5.980049 10.094284 5.038258 5.775357 23 C 7.453298 3.585399 1.338220 4.976553 4.855657 24 C 3.974140 7.603794 11.055654 5.099657 6.617427 25 C 6.979017 4.982271 6.172197 4.057965 2.082774 26 C 4.700983 8.689137 12.358892 6.455318 7.721690 27 C 4.959380 8.021170 10.976932 4.824709 6.740894 28 C 6.071286 9.956329 13.448899 7.373261 8.758131 29 C 6.274948 9.377166 12.185874 5.991395 7.903924 30 C 6.752633 10.270702 13.375174 7.178542 8.844178 31 C 8.176441 11.657104 14.625780 8.403573 10.092479 32 H 2.792556 2.406126 6.044702 3.293906 4.038586 33 H 3.253395 3.868217 7.398935 2.520288 2.072753 34 H 3.180113 2.291193 6.433016 3.337613 2.055078 35 H 4.377376 4.998334 6.936536 2.492887 5.170346 36 H 4.823352 4.006264 5.443798 3.066980 5.113545 37 H 3.908481 4.700839 7.049458 3.819835 5.900668 38 H 5.137434 4.527594 6.320557 0.971575 2.519886 39 H 6.387604 4.477589 4.487979 2.324425 3.905598 40 H 6.925813 2.574752 2.601583 5.816200 4.979918 41 H 8.292904 5.180888 2.586967 4.748955 5.424627 42 H 5.645739 2.961511 5.841818 4.860013 2.124626 43 H 2.445019 6.781859 11.049836 6.067985 6.570658 44 H 7.934195 5.977220 6.585441 4.657771 3.120196 45 H 4.433434 8.663499 12.603603 6.945694 7.931994 46 H 4.880011 7.399982 10.050437 3.911247 6.108585 47 H 6.772751 10.812729 14.442445 8.405387 9.649085 48 H 7.094015 9.852009 12.296384 6.157437 8.237329 6 7 8 9 10 6 N 0.000000 7 N 5.178858 0.000000 8 N 7.000095 2.252670 0.000000 9 N 7.584608 10.834576 12.915647 0.000000 10 C 3.194188 2.957244 4.400711 10.307522 0.000000 11 C 2.476809 4.453990 5.823931 9.998458 1.554021 12 C 3.547427 2.418486 3.593658 10.365490 1.543361 13 C 4.628576 3.288453 4.147461 11.729852 1.526363 14 C 2.979497 5.373832 6.881914 10.002851 2.537723 15 C 1.293515 4.919986 6.446797 8.840606 2.524469 16 C 5.496444 4.074095 4.236510 12.846037 2.558847 17 C 5.429850 3.618869 4.531395 12.087668 2.539153 18 C 1.374991 6.038869 7.785588 6.845780 4.380031 19 C 6.819433 4.964393 4.700648 14.131921 3.846632 20 C 6.765005 4.586559 4.969711 13.434435 3.828263 21 C 6.053857 2.197183 1.319032 12.395923 3.519439 22 C 2.308004 6.442433 7.885235 7.758008 4.737177 23 C 7.341401 5.154993 5.029242 14.374428 4.311330 24 C 2.445343 6.791937 8.700506 5.379526 5.486767 25 C 6.483795 1.320612 1.351410 11.976703 4.057551 26 C 3.730977 7.946580 9.762924 4.820352 6.766495 27 C 2.813746 6.649506 8.743019 4.823112 5.549901 28 C 4.860331 8.827429 10.732390 3.501496 7.862335 29 C 4.194773 7.676021 9.810512 3.503999 6.839204 30 C 5.050871 8.710746 10.758884 2.586591 7.898981 31 C 6.443922 9.855308 11.927853 1.159072 9.216113 32 H 3.318404 4.922189 5.907883 10.900640 2.133957 33 H 2.977176 2.711423 4.198454 9.386285 2.147927 34 H 3.942526 3.294445 3.912038 10.968026 2.193708 35 H 2.716913 5.306311 7.078548 9.185667 2.804471 36 H 4.009525 5.447850 6.769582 10.941963 2.747233 37 H 3.226817 6.382239 7.832861 10.061180 3.484997 38 H 3.768401 2.024592 4.126461 9.647360 1.926682 39 H 5.185105 3.571601 4.909499 11.366898 2.702166 40 H 7.561163 5.763594 5.176534 14.982877 4.705553 41 H 7.497372 5.199236 5.615207 13.827490 4.698401 42 H 6.355819 3.221352 2.146394 12.959383 3.911643 43 H 3.346874 7.271296 8.608338 7.731094 5.745560 44 H 7.216833 2.096402 2.142577 12.218379 4.892044 45 H 4.091735 8.318246 9.970829 5.620921 7.052778 46 H 2.428392 5.932065 8.086642 5.642366 4.774437 47 H 5.824942 9.759955 11.597729 3.479678 8.837101 48 H 4.821976 7.845430 10.045096 3.484279 7.171493 11 12 13 14 15 11 C 0.000000 12 C 2.538456 0.000000 13 C 2.514805 2.525198 0.000000 14 C 1.526032 3.887788 3.062863 0.000000 15 C 1.499613 2.866121 3.844303 2.480134 0.000000 16 C 3.170337 3.063791 1.389450 3.861791 4.478987 17 C 3.530676 3.653507 1.392062 3.568395 4.867135 18 C 3.658281 4.371343 5.852651 4.257264 2.213428 19 C 4.438550 4.369326 2.442788 4.872738 5.810374 20 C 4.704792 4.808378 2.431118 4.633166 6.120556 21 C 4.792583 2.524499 3.430248 5.995868 5.366365 22 C 3.902425 4.459484 6.131034 4.767936 2.429739 23 C 5.047981 5.070627 2.784995 5.170000 6.492469 24 C 4.914419 5.501116 6.979051 5.285134 3.571631 25 C 5.581889 3.461704 4.002727 6.489786 6.150552 26 C 6.144720 6.621765 8.269780 6.568460 4.715886 27 C 5.179953 5.774066 6.983253 5.293509 4.100208 28 C 7.328167 7.754538 9.364881 7.625824 5.958017 29 C 6.537141 7.042045 8.246275 6.554805 5.481903 30 C 7.501938 7.943241 9.359858 7.624946 6.283391 31 C 8.873228 9.268937 10.655166 8.922761 7.692189 32 H 1.091002 2.811236 2.623405 2.156398 2.110171 33 H 2.844234 1.088739 3.443047 4.155829 2.614280 34 H 2.714548 1.085803 2.893579 4.194920 2.997365 35 H 2.149640 4.146316 3.530720 1.086865 2.710133 36 H 2.164139 4.222923 2.689129 1.088795 3.430903 37 H 2.158580 4.687252 3.999821 1.088543 2.728861 38 H 3.215279 2.419903 2.688787 3.745799 3.730908 39 H 3.703482 3.899290 2.122764 3.538947 4.878455 40 H 5.158385 5.039369 3.415541 5.669514 6.460447 41 H 5.578591 5.723115 3.413899 5.318367 6.970009 42 H 4.941239 2.860600 3.749768 6.231523 5.502994 43 H 4.934726 5.316894 7.124184 5.813562 3.485998 44 H 6.437112 4.441255 4.786253 7.210474 7.006915 45 H 6.334497 6.780480 8.538887 6.891569 4.845372 46 H 4.519101 5.191195 6.137116 4.514040 3.686326 47 H 8.268388 8.648053 10.347121 8.606045 6.854234 48 H 6.995153 7.489139 8.493777 6.867473 6.109782 16 17 18 19 20 16 C 0.000000 17 C 2.365370 0.000000 18 C 6.606945 6.739330 0.000000 19 C 1.380102 2.779706 7.962033 0.000000 20 C 2.748054 1.387816 8.076417 2.419902 0.000000 21 C 3.400471 4.190486 6.804858 4.131560 4.813090 22 C 6.620152 7.215323 1.368360 7.972814 8.486339 23 C 2.358328 2.380708 8.588917 1.383498 1.382288 24 C 7.870598 7.705471 1.466530 9.215875 9.074562 25 C 4.521480 4.155572 7.319618 5.120171 4.788849 26 C 9.081073 9.059709 2.503934 10.442355 10.426651 27 C 8.057193 7.472602 2.471632 9.348957 8.840723 28 C 10.267294 10.042547 3.769089 11.619279 11.420372 29 C 9.370434 8.631761 3.747954 10.643611 9.987172 30 C 10.402713 9.856658 4.259218 11.716439 11.226785 31 C 11.743398 11.068532 5.686715 13.041213 12.426814 32 H 2.760619 3.813432 4.307380 3.973682 4.777608 33 H 4.116384 4.455185 3.594632 5.440099 5.706240 34 H 2.947601 4.204080 4.614162 4.235822 5.206636 35 H 4.580926 3.791793 4.031470 5.600548 4.956748 36 H 3.415770 2.923472 5.315194 4.191085 3.782451 37 H 4.580900 4.559271 4.307642 5.533358 5.510827 38 H 3.956501 2.865107 4.874885 5.005927 4.173237 39 H 3.341086 1.079724 6.512558 3.859354 2.144683 40 H 2.146775 3.858481 8.625520 1.078823 3.401574 41 H 3.827497 2.159808 8.835881 3.389792 1.079579 42 H 3.335184 4.695101 7.032502 4.001585 5.209756 43 H 7.531490 8.246970 2.209012 8.875318 9.505970 44 H 5.390840 4.671954 8.060287 5.861186 5.188199 45 H 9.207849 9.455282 2.734122 10.574308 10.798706 46 H 7.290879 6.512486 2.653276 8.536000 7.867484 47 H 11.198545 11.070746 4.643278 12.560451 12.448189 48 H 9.705026 8.710194 4.612874 10.920805 10.028974 21 22 23 24 25 21 C 0.000000 22 C 6.775978 0.000000 23 C 4.764927 8.792490 0.000000 24 C 7.847526 2.534267 9.727972 0.000000 25 C 2.083966 7.644042 5.216001 8.073936 0.000000 26 C 8.889803 3.026738 11.028856 1.398219 9.190107 27 C 8.046538 3.762430 9.668050 1.398187 7.929372 28 C 9.956840 4.405751 12.120142 2.416760 10.051435 29 C 9.209341 4.942892 10.891367 2.416750 8.908962 30 C 10.106574 5.207365 12.063242 2.792938 9.927888 31 C 11.354102 6.611679 13.326005 4.220455 11.030444 32 H 4.771534 4.225296 4.816059 5.677263 5.911025 33 H 3.243491 3.768933 6.091305 4.607973 3.877979 34 H 2.645194 4.380538 5.192147 5.889992 4.125349 35 H 6.309097 4.833272 5.727507 4.808690 6.486239 36 H 5.978852 5.788420 4.315986 6.335991 6.422990 37 H 6.866958 4.696318 5.918233 5.337382 7.509376 38 H 3.744086 5.581978 5.059019 5.562321 3.225433 39 H 4.678956 7.179799 3.365268 7.308191 4.239231 40 H 4.578575 8.487866 2.155561 9.943256 5.812671 41 H 5.648501 9.350630 2.135556 9.735953 5.304278 42 H 1.077202 6.800698 4.889693 8.190456 3.140504 43 H 7.491470 1.076198 9.758696 2.940257 8.426956 44 H 3.124377 8.493875 5.744344 8.685465 1.076893 45 H 9.012050 2.731536 11.279949 2.155342 9.533005 46 H 7.441103 4.017560 8.758239 2.137558 7.218591 47 H 10.806155 5.067614 13.111137 3.397107 10.959216 48 H 9.557658 5.880313 11.035691 3.397142 9.037536 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381268 2.781681 0.000000 29 C 2.780833 1.382120 2.419207 0.000000 30 C 2.405298 2.405631 1.398449 1.397324 0.000000 31 C 3.709842 3.711552 2.447360 2.448493 1.427519 32 H 6.801479 6.110315 8.060250 7.484102 8.363927 33 H 5.678621 4.915392 6.773395 6.145586 6.979594 34 H 6.899455 6.377425 8.126746 7.687377 8.479535 35 H 6.150320 4.566043 7.074382 5.744132 6.905388 36 H 7.639089 6.261128 8.676817 7.486773 8.615076 37 H 6.509119 5.483217 7.585032 6.721329 7.682339 38 H 6.873687 5.226040 7.725805 6.298574 7.479940 39 H 8.690733 6.896978 9.565442 7.963707 9.247007 40 H 11.112799 10.182753 12.338497 11.504842 12.523594 41 H 11.112575 9.370531 12.031893 10.437231 11.729476 42 H 9.166903 8.547833 10.314662 9.767126 10.592843 43 H 2.920632 4.305647 4.253422 5.305595 5.289046 44 H 9.804380 8.398999 10.562908 9.268020 10.320939 45 H 1.081031 3.393028 2.126752 3.861785 3.379893 46 H 3.381455 1.079895 3.861451 2.143885 3.389798 47 H 2.141598 3.862008 1.080350 3.396743 2.149834 48 H 3.861261 2.142164 3.396883 1.080447 2.148691 31 32 33 34 35 31 C 0.000000 32 H 9.760578 0.000000 33 H 8.294312 3.328534 0.000000 34 H 9.846566 2.571649 1.773966 0.000000 35 H 8.141013 3.051663 4.215761 4.674942 0.000000 36 H 9.883099 2.508935 4.709132 4.522759 1.771593 37 H 8.980869 2.482574 4.885783 4.825173 1.768739 38 H 8.647389 4.021459 2.527272 3.475696 3.438351 39 H 10.390532 4.256126 4.486577 4.652232 3.442177 40 H 13.874957 4.513917 6.118281 4.702533 6.487282 41 H 12.865045 5.744524 6.555602 6.209443 5.500913 42 H 11.887454 4.687500 3.638279 2.544052 6.700559 43 H 6.623411 5.160321 4.587209 5.141643 5.891212 44 H 11.334161 6.845422 4.764043 5.173192 7.096480 45 H 4.572063 6.839891 5.868479 6.891920 6.631083 46 H 4.589367 5.530755 4.445447 5.898407 3.688865 47 H 2.664821 8.941076 7.652188 8.953386 8.098138 48 H 2.666820 8.004685 6.645507 8.235990 5.947598 36 37 38 39 40 36 H 0.000000 37 H 1.768610 0.000000 38 H 3.920957 4.783594 0.000000 39 H 3.023034 4.583717 2.405739 0.000000 40 H 5.021499 6.209469 5.975403 4.938093 0.000000 41 H 4.422149 6.188721 4.731742 2.497909 4.283765 42 H 6.215071 6.991908 4.554601 5.340053 4.213033 43 H 6.831499 5.670413 6.556891 8.231788 9.323915 44 H 7.098719 8.263836 3.744395 4.600412 6.581937 45 H 7.971885 6.747706 7.385177 9.197825 11.157349 46 H 5.407324 4.841924 4.340307 5.882418 9.420215 47 H 9.670177 8.509211 8.745157 10.619284 13.243086 48 H 7.709628 7.108426 6.402398 7.937715 11.838310 41 42 43 44 45 41 H 0.000000 42 H 6.130861 0.000000 43 H 10.389263 7.446985 0.000000 44 H 5.505602 4.152636 9.280175 0.000000 45 H 11.556934 9.168212 2.264274 10.225342 0.000000 46 H 8.351661 8.003854 4.767030 7.660857 4.279372 47 H 13.080939 11.118796 4.706675 11.478568 2.452047 48 H 10.373505 10.203313 6.322468 9.284775 4.942188 46 47 48 46 H 0.000000 47 H 4.941795 0.000000 48 H 2.478648 4.286976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890049 0.0625105 0.0605448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7362994133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6964636386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000004 -0.000008 0.000021 Rot= 1.000000 -0.000027 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3317 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3102 2861. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000494 -0.000003805 2 9 -0.000000931 -0.000002173 -0.000002700 3 9 0.000003275 -0.000000089 0.000000215 4 8 0.000000859 0.000002474 -0.000001329 5 7 0.000008198 0.000006036 0.000007648 6 7 0.000001578 0.000003694 -0.000005139 7 7 -0.000002125 -0.000003075 0.000002327 8 7 -0.000001894 -0.000008347 0.000003232 9 7 0.000003328 0.000010504 0.000000185 10 6 -0.000002104 -0.000000561 -0.000001205 11 6 -0.000000517 -0.000001302 0.000000311 12 6 -0.000003778 -0.000001197 0.000002203 13 6 0.000002170 -0.000000357 -0.000001302 14 6 0.000001246 -0.000000790 -0.000005294 15 6 -0.000005142 -0.000005142 0.000003415 16 6 -0.000006233 -0.000005359 0.000000707 17 6 0.000000059 0.000000397 -0.000001822 18 6 -0.000001121 -0.000000914 0.000000522 19 6 0.000008010 -0.000001430 0.000003899 20 6 0.000000038 0.000001711 0.000000654 21 6 -0.000010067 -0.000007908 0.000007832 22 6 0.000003563 -0.000003274 -0.000001621 23 6 -0.000004837 -0.000000782 -0.000008761 24 6 0.000001291 0.000000369 0.000002552 25 6 0.000001816 0.000005281 0.000003675 26 6 -0.000000811 -0.000000513 0.000002901 27 6 0.000001120 0.000002319 -0.000003802 28 6 0.000004371 0.000001548 0.000003431 29 6 -0.000002207 0.000004795 -0.000001698 30 6 0.000000829 0.000006994 -0.000001237 31 6 -0.000006143 -0.000004950 0.000005861 32 1 0.000001994 -0.000002050 -0.000005350 33 1 -0.000001385 -0.000001579 0.000000899 34 1 0.000001183 -0.000003315 -0.000000948 35 1 0.000000821 0.000001373 -0.000002835 36 1 0.000001513 0.000001269 -0.000003208 37 1 0.000001167 0.000001260 -0.000004457 38 1 -0.000001144 0.000001823 0.000000147 39 1 0.000000067 0.000003311 0.000000552 40 1 -0.000001641 -0.000003413 -0.000002935 41 1 0.000000625 0.000002526 -0.000001520 42 1 0.000001022 -0.000002980 0.000003612 43 1 -0.000000199 -0.000004640 -0.000001045 44 1 0.000000331 -0.000000416 0.000004817 45 1 0.000000117 -0.000000282 -0.000002142 46 1 0.000001520 0.000003504 0.000000613 47 1 -0.000000843 0.000000916 0.000000462 48 1 -0.000000258 0.000005231 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010504 RMS 0.000003421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006430 RMS 0.000001670 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.58D-09 DEPred=-8.98D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.90D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00301 0.00397 0.00533 0.00755 Eigenvalues --- 0.00892 0.01126 0.01340 0.01530 0.01594 Eigenvalues --- 0.01762 0.01834 0.01849 0.02060 0.02105 Eigenvalues --- 0.02118 0.02180 0.02188 0.02208 0.02222 Eigenvalues --- 0.02226 0.02229 0.02242 0.02255 0.02260 Eigenvalues --- 0.02284 0.02287 0.02314 0.02320 0.02333 Eigenvalues --- 0.02435 0.02493 0.02555 0.02683 0.02941 Eigenvalues --- 0.03289 0.04004 0.04862 0.05091 0.05440 Eigenvalues --- 0.05674 0.05720 0.05786 0.05881 0.06238 Eigenvalues --- 0.06700 0.07130 0.07874 0.09278 0.12765 Eigenvalues --- 0.15481 0.15701 0.15969 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16022 0.16112 0.16294 0.16454 0.16896 Eigenvalues --- 0.18049 0.18784 0.19833 0.21976 0.22427 Eigenvalues --- 0.22532 0.23013 0.23455 0.23649 0.24029 Eigenvalues --- 0.24167 0.24670 0.24942 0.24983 0.25008 Eigenvalues --- 0.25164 0.25315 0.25566 0.25941 0.27107 Eigenvalues --- 0.27664 0.28698 0.29442 0.29751 0.30697 Eigenvalues --- 0.31747 0.32582 0.33354 0.34201 0.34955 Eigenvalues --- 0.34979 0.34997 0.35211 0.35237 0.35844 Eigenvalues --- 0.35917 0.35934 0.35960 0.36033 0.36060 Eigenvalues --- 0.36138 0.36169 0.36362 0.36480 0.36510 Eigenvalues --- 0.37381 0.39942 0.41515 0.42149 0.42908 Eigenvalues --- 0.43412 0.44523 0.45106 0.45953 0.46346 Eigenvalues --- 0.46918 0.47319 0.48003 0.48089 0.48289 Eigenvalues --- 0.48677 0.48954 0.49821 0.51965 0.53052 Eigenvalues --- 0.53442 0.54666 0.56154 0.58401 0.61121 Eigenvalues --- 0.64427 0.67948 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.46186396D-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: 1.52452 -0.52452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024233 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 3.29821 -0.00000 -0.00002 0.00000 -0.00002 3.29819 R2 3.23535 0.00000 0.00001 -0.00000 0.00001 3.23535 R3 2.55805 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52887 -0.00000 -0.00000 -0.00001 -0.00001 2.52886 R5 2.65365 0.00000 0.00001 0.00000 0.00001 2.65367 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55076 R8 2.72884 -0.00000 -0.00000 -0.00000 -0.00001 2.72883 R9 2.53276 0.00000 0.00000 0.00001 0.00001 2.53277 R10 2.44439 0.00001 -0.00000 0.00001 0.00001 2.44439 R11 2.59836 0.00000 -0.00001 0.00001 -0.00000 2.59835 R12 2.49559 -0.00000 0.00000 -0.00000 0.00000 2.49560 R13 2.49261 0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00001 0.00001 -0.00001 2.55379 R15 2.19033 0.00001 -0.00000 0.00000 0.00000 2.19033 R16 2.93667 0.00000 -0.00001 0.00001 -0.00000 2.93667 R17 2.91653 0.00000 0.00001 0.00001 0.00001 2.91654 R18 2.88441 0.00000 0.00001 -0.00000 0.00000 2.88441 R19 2.88378 0.00000 0.00000 0.00000 0.00001 2.88379 R20 2.83386 0.00000 0.00001 0.00000 0.00001 2.83387 R21 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R22 2.05742 -0.00000 0.00000 -0.00000 0.00000 2.05742 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62568 0.00000 0.00001 -0.00000 0.00001 2.62569 R25 2.63062 0.00000 -0.00001 0.00000 -0.00000 2.63061 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60802 -0.00000 -0.00001 -0.00001 -0.00001 2.60800 R30 2.62259 0.00000 0.00001 -0.00000 0.00001 2.62260 R31 2.04038 -0.00000 -0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001560 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-3.318984D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733162 -1.597473 2.605526 2 9 0 -3.552159 -0.913881 1.746004 3 9 0 -6.931290 -0.946124 -1.482522 4 8 0 -0.781751 0.288931 -1.229540 5 7 0 -2.155241 1.985531 0.791772 6 7 0 1.555503 -1.055320 0.244849 7 7 0 -1.943843 2.720135 -0.320723 8 7 0 -3.759213 3.468279 0.783456 9 7 0 8.629611 0.829027 -1.738235 10 6 0 -1.498884 -0.196842 -0.124240 11 6 0 -0.868879 -1.561637 0.269974 12 6 0 -1.356800 0.807910 1.038632 13 6 0 -2.968037 -0.400485 -0.484668 14 6 0 -0.773389 -2.488183 -0.938819 15 6 0 0.484310 -1.383675 0.891314 16 6 0 -3.928491 -0.752055 0.455818 17 6 0 -3.410386 -0.241780 -1.795000 18 6 0 2.646500 -0.947110 1.074676 19 6 0 -5.262376 -0.941115 0.156365 20 6 0 -4.740092 -0.422560 -2.148902 21 6 0 -3.247581 2.435445 1.424804 22 6 0 2.385714 -1.203501 2.393261 23 6 0 -5.644075 -0.769092 -1.162271 24 6 0 3.939966 -0.573317 0.493340 25 6 0 -2.930591 3.596708 -0.276352 26 6 0 5.115927 -0.571625 1.249735 27 6 0 4.002780 -0.207348 -0.854644 28 6 0 6.321958 -0.210675 0.681316 29 6 0 5.204724 0.154431 -1.433173 30 6 0 6.373471 0.155683 -0.667312 31 6 0 7.618350 0.527412 -1.258829 32 1 0 -1.530394 -1.997868 1.019898 33 1 0 -0.309708 1.097388 1.110417 34 1 0 -1.677475 0.381503 1.984310 35 1 0 -0.088110 -2.064970 -1.668585 36 1 0 -1.750564 -2.615946 -1.401723 37 1 0 -0.402150 -3.465181 -0.634547 38 1 0 -1.000089 1.231600 -1.317088 39 1 0 -2.680015 0.023796 -2.544554 40 1 0 -5.973699 -1.208480 0.922130 41 1 0 -5.077592 -0.298648 -3.166856 42 1 0 -3.619161 1.988188 2.331585 43 1 0 3.059511 -1.180801 3.232120 44 1 0 -3.047847 4.353598 -1.033365 45 1 0 5.093887 -0.862538 2.290653 46 1 0 3.092185 -0.210817 -1.435137 47 1 0 7.227234 -0.213334 1.270913 48 1 0 5.246686 0.437629 -2.475001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423806 0.000000 3 F 8.710925 4.673643 0.000000 4 O 4.534447 4.239786 6.277435 0.000000 5 N 4.946766 3.356862 6.047946 2.975001 0.000000 6 N 2.557923 5.325569 8.661489 3.073042 4.828615 7 N 5.862681 4.479298 6.298084 2.843794 1.349806 8 N 7.011649 4.491403 5.889285 4.798509 2.184340 9 N 9.333277 12.789573 15.663913 9.440562 11.137840 10 C 3.794130 2.868431 5.649547 1.404259 2.456141 11 C 2.832423 3.130215 6.340578 2.383429 3.809120 12 C 3.550911 2.878288 6.364573 2.396795 1.444035 13 C 4.967992 2.362344 4.123204 2.410389 2.825422 14 C 3.952903 4.172321 6.371287 2.792302 4.991851 15 C 1.745325 4.152624 7.798568 2.983043 4.281201 16 C 5.202594 1.353659 3.579333 3.718341 3.278971 17 C 6.194475 3.607011 3.604234 2.740643 3.636989 18 C 2.535219 6.234995 9.913290 4.311626 5.633573 19 C 6.509660 2.335066 2.339070 4.848686 4.315471 20 C 7.344488 4.101569 2.349368 4.125519 4.596510 21 C 5.788337 3.378449 5.784226 4.211103 1.340283 22 C 1.712074 5.980064 10.094281 5.038341 5.775376 23 C 7.453298 3.585406 1.338217 4.976558 4.855737 24 C 3.974143 7.603755 11.055642 5.099647 6.617274 25 C 6.979099 4.982136 6.172338 4.058013 2.082774 26 C 4.700974 8.689025 12.358840 6.455228 7.721313 27 C 4.959397 8.021201 10.976972 4.824788 6.740967 28 C 6.071279 9.956217 13.448853 7.373171 8.757764 29 C 6.274960 9.377178 12.185914 5.991447 7.903948 30 C 6.752637 10.270648 13.375172 7.178514 8.843993 31 C 8.176441 11.657042 14.625778 8.403537 10.092282 32 H 2.792530 2.406199 6.044662 3.293917 4.038557 33 H 3.253491 3.868160 7.398961 2.520283 2.072758 34 H 3.180161 2.291124 6.433047 3.337623 2.055070 35 H 4.377335 4.998406 6.936537 2.492940 5.170391 36 H 4.823300 4.006365 5.443782 3.067011 5.113587 37 H 3.908368 4.700927 7.049423 3.819878 5.900675 38 H 5.137578 4.527548 6.320522 0.971576 2.519937 39 H 6.387614 4.477584 4.487983 2.324428 3.905747 40 H 6.925831 2.574765 2.601569 5.816206 4.979892 41 H 8.292901 5.180893 2.586968 4.748967 5.424789 42 H 5.645770 2.961317 5.841900 4.860040 2.124639 43 H 2.445022 6.781885 11.049842 6.068098 6.570738 44 H 7.934280 5.977085 6.585584 4.657810 3.120194 45 H 4.433418 8.663337 12.603520 6.945557 7.931457 46 H 4.880036 7.400085 10.050520 3.911444 6.108890 47 H 6.772739 10.812576 14.442375 8.405259 9.648597 48 H 7.094032 9.852063 12.296458 6.157543 8.237495 6 7 8 9 10 6 N 0.000000 7 N 5.178741 0.000000 8 N 6.999947 2.252665 0.000000 9 N 7.584615 10.834369 12.915399 0.000000 10 C 3.194134 2.957253 4.400694 10.307463 0.000000 11 C 2.476815 4.453992 5.823895 9.998474 1.554020 12 C 3.547284 2.418485 3.593643 10.365319 1.543368 13 C 4.628544 3.288484 4.147462 11.729815 1.526364 14 C 2.979581 5.373880 6.881920 10.002968 2.537741 15 C 1.293518 4.919981 6.446750 8.840617 2.524477 16 C 5.496423 4.074058 4.236416 12.845996 2.558851 17 C 5.429815 3.619004 4.531518 12.087654 2.539153 18 C 1.374990 6.038798 7.785476 6.845783 4.380013 19 C 6.819410 4.964377 4.700586 14.131887 3.846629 20 C 6.764979 4.586696 4.969856 13.434436 3.828267 21 C 6.053705 2.197190 1.319031 12.395688 3.519433 22 C 2.308004 6.442491 7.885248 7.758007 4.737223 23 C 7.341378 5.155058 5.029301 14.374416 4.311332 24 C 2.445350 6.791814 8.700346 5.379523 5.486732 25 C 6.483676 1.320613 1.351408 11.976452 4.057578 26 C 3.731002 7.946218 9.762498 4.820349 6.766388 27 C 2.813735 6.649628 8.743120 4.823108 5.549947 28 C 4.860352 8.827071 10.731968 3.501495 7.862231 29 C 4.194767 7.676092 9.810566 3.503997 6.839230 30 C 5.050880 8.710583 10.758686 2.586587 7.898936 31 C 6.443928 9.855131 11.927639 1.159073 9.216062 32 H 3.318412 4.922171 5.907818 10.900658 2.133950 33 H 2.976974 2.711432 4.198466 9.386067 2.147917 34 H 3.942377 3.294439 3.912017 10.967846 2.193710 35 H 2.716999 5.306384 7.078584 9.185789 2.804494 36 H 4.009592 5.447906 6.769599 10.942079 2.747248 37 H 3.226945 6.382275 7.832846 10.061365 3.485008 38 H 3.768381 2.024637 4.126474 9.647307 1.926689 39 H 5.185062 3.571781 4.909662 11.366890 2.702160 40 H 7.561155 5.763545 5.176414 14.982845 4.705558 41 H 7.497348 5.199415 5.615410 13.827509 4.698407 42 H 6.355671 3.221362 2.146390 12.959147 3.911650 43 H 3.346875 7.271420 8.608421 7.731097 5.745633 44 H 7.216721 2.096398 2.142584 12.218121 4.892064 45 H 4.091777 8.317721 9.970206 5.620914 7.052623 46 H 2.428359 5.932451 8.086999 5.642361 4.774574 47 H 5.824971 9.759467 11.597151 3.479676 8.836960 48 H 4.821961 7.845664 10.045327 3.484279 7.171565 11 12 13 14 15 11 C 0.000000 12 C 2.538436 0.000000 13 C 2.514800 2.525222 0.000000 14 C 1.526036 3.887790 3.062876 0.000000 15 C 1.499618 2.866083 3.844305 2.480148 0.000000 16 C 3.170361 3.063782 1.389455 3.861841 4.478997 17 C 3.530637 3.653565 1.392060 3.568350 4.867121 18 C 3.658289 4.371248 5.852638 4.257312 2.213431 19 C 4.438555 4.369326 2.442785 4.872766 5.810371 20 C 4.704758 4.808439 2.431119 4.633123 6.120541 21 C 4.792548 2.524490 3.430267 5.995870 5.366311 22 C 3.902433 4.459508 6.131065 4.767924 2.429742 23 C 5.047965 5.070664 2.784995 5.169989 6.492459 24 C 4.914433 5.500987 6.979031 5.285216 3.571641 25 C 5.581903 3.461704 4.002793 6.489859 6.150545 26 C 6.144750 6.621471 8.269699 6.568639 4.715906 27 C 5.179954 5.774109 6.983300 5.293495 4.100213 28 C 7.328194 7.754257 9.364804 7.625997 5.958033 29 C 6.537144 7.042049 8.246309 6.554818 5.481909 30 C 7.501955 7.943094 9.359832 7.625048 6.283404 31 C 8.873242 9.268782 10.655135 8.922864 7.692197 32 H 1.091002 2.811206 2.623388 2.156394 2.110166 33 H 2.844192 1.088739 3.443056 4.155802 2.614220 34 H 2.714511 1.085801 2.893598 4.194896 2.997300 35 H 2.149641 4.146328 3.530743 1.086865 2.710149 36 H 2.164141 4.222934 2.689144 1.088794 3.430914 37 H 2.158581 4.687237 3.999824 1.088542 2.728870 38 H 3.215300 2.419953 2.688763 3.745833 3.730970 39 H 3.703428 3.899353 2.122758 3.538876 4.878433 40 H 5.158413 5.039362 3.415544 5.669568 6.460459 41 H 5.578549 5.723189 3.413902 5.318305 6.969991 42 H 4.941209 2.860605 3.749800 6.231521 5.502937 43 H 4.934733 5.316969 7.124236 5.813528 3.485999 44 H 6.437126 4.441251 4.786308 7.210552 7.006912 45 H 6.334545 6.780068 8.538765 6.891817 4.845403 46 H 4.519086 5.191416 6.137235 4.513910 3.686323 47 H 8.268424 8.647689 10.347011 8.606267 6.854256 48 H 6.995147 7.489242 8.493853 6.867426 6.109783 16 17 18 19 20 16 C 0.000000 17 C 2.365374 0.000000 18 C 6.606931 6.739318 0.000000 19 C 1.380096 2.779705 7.962013 0.000000 20 C 2.748059 1.387820 8.076406 2.419904 0.000000 21 C 3.400401 4.190606 6.804738 4.131525 4.813227 22 C 6.620172 7.215346 1.368361 7.972819 8.486355 23 C 2.358332 2.380707 8.588903 1.383505 1.382285 24 C 7.870576 7.705459 1.466535 9.215852 9.074556 25 C 4.521462 4.155778 7.319529 5.120187 4.789076 26 C 9.080989 9.059649 2.503938 10.442278 10.426603 27 C 8.057237 7.472650 2.471643 9.348993 8.840770 28 C 10.267212 10.042491 3.769093 11.619205 11.420331 29 C 9.370465 8.631804 3.747961 10.643639 9.987219 30 C 10.402684 9.856649 4.259224 11.716414 11.226787 31 C 11.743364 11.068522 5.686717 13.041183 12.426816 32 H 2.760635 3.813380 4.307382 3.973676 4.777556 33 H 4.116373 4.455225 3.594498 5.440095 5.706286 34 H 2.947595 4.204123 4.614045 4.235826 5.206686 35 H 4.580978 3.791771 4.031523 5.600583 4.956728 36 H 3.415833 2.923412 5.315236 4.191124 3.782393 37 H 4.580941 4.559215 4.307713 5.533375 5.510766 38 H 3.956466 2.865098 4.874928 5.005882 4.173222 39 H 3.341088 1.079724 6.512545 3.859353 2.144688 40 H 2.146776 3.858481 8.625510 1.078823 3.401572 41 H 3.827503 2.159814 8.835875 3.389795 1.079580 42 H 3.335134 4.695216 7.032376 4.001569 5.209890 43 H 7.531523 8.247016 2.209017 8.875332 9.506004 44 H 5.390815 4.672154 8.060207 5.861193 5.188429 45 H 9.207721 9.455187 2.734128 10.574193 10.798628 46 H 7.290990 6.512595 2.653285 8.536094 7.867582 47 H 11.198428 11.070664 4.643281 12.560344 12.448124 48 H 9.705097 8.710275 4.612882 10.920870 10.029057 21 22 23 24 25 21 C 0.000000 22 C 6.775976 0.000000 23 C 4.764997 8.792499 0.000000 24 C 7.847363 2.534271 9.727960 0.000000 25 C 2.083974 7.644079 5.216134 8.073790 0.000000 26 C 8.889398 3.026711 11.028799 1.398221 9.189690 27 C 8.046613 3.762461 9.668092 1.398192 7.929495 28 C 9.956445 4.405732 12.120090 2.416760 10.051017 29 C 9.209371 4.942913 10.891406 2.416751 8.909032 30 C 10.106380 5.207369 12.063234 2.792938 9.927692 31 C 11.353895 6.611679 13.325996 4.220452 11.030231 32 H 4.771472 4.225288 4.816027 5.677275 5.911015 33 H 3.243506 3.768963 6.091332 4.607794 3.877983 34 H 2.645176 4.380523 5.192182 5.889848 4.125341 35 H 6.309124 4.833273 5.727513 4.808778 6.486340 36 H 5.978868 5.788411 4.315974 6.336065 6.423082 37 H 6.866934 4.696276 5.918206 5.337507 7.509433 38 H 3.744121 5.582120 5.058987 5.562330 3.225477 39 H 4.679101 7.179825 3.365268 7.308180 4.239484 40 H 4.578493 8.487877 2.155560 9.943242 5.812633 41 H 5.648677 9.350647 2.135552 9.735955 5.304566 42 H 1.077201 6.800677 4.889775 8.190290 3.140510 43 H 7.491531 1.076198 9.758718 2.940264 8.427057 44 H 3.124388 8.493921 5.744472 8.685324 1.076893 45 H 9.011464 2.731480 11.279860 2.155346 9.532399 46 H 7.441410 4.017605 8.758331 2.137560 7.218992 47 H 10.805622 5.067584 13.111058 3.397108 10.958643 48 H 9.557840 5.880344 11.035765 3.397143 9.037792 26 27 28 29 30 26 C 0.000000 27 C 2.408362 0.000000 28 C 1.381266 2.781685 0.000000 29 C 2.780834 1.382118 2.419210 0.000000 30 C 2.405299 2.405631 1.398453 1.397324 0.000000 31 C 3.709838 3.711548 2.447359 2.448490 1.427515 32 H 6.801514 6.110310 8.060281 7.484101 8.363944 33 H 5.678251 4.915420 6.773046 6.145566 6.979399 34 H 6.899157 6.377437 8.126462 7.687354 8.479377 35 H 6.150502 4.566031 7.074561 5.744149 6.905496 36 H 7.639252 6.261118 8.676980 7.486789 8.615174 37 H 6.509406 5.483186 7.585311 6.721342 7.682498 38 H 6.873562 5.226196 7.725680 6.298688 7.479919 39 H 8.690677 6.897027 9.565392 7.963752 9.247002 40 H 11.112728 10.182796 12.338428 11.504874 12.523573 41 H 11.112543 9.370582 12.031870 10.437287 11.729492 42 H 9.166505 8.547890 10.314273 9.767140 10.592647 43 H 2.920581 4.305695 4.253388 5.305634 5.289055 44 H 9.803958 8.399138 10.562479 9.268106 10.320743 45 H 1.081030 3.393034 2.126746 3.861786 3.379892 46 H 3.381457 1.079893 3.861452 2.143883 3.389796 47 H 2.141597 3.862011 1.080350 3.396745 2.149838 48 H 3.861263 2.142161 3.396888 1.080448 2.148693 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294113 3.328496 0.000000 34 H 9.846401 2.571601 1.773969 0.000000 35 H 8.141122 3.051659 4.215740 4.674928 0.000000 36 H 9.883201 2.508932 4.709115 4.522749 1.771593 37 H 8.981033 2.482564 4.885743 4.825126 1.768741 38 H 8.647356 4.021467 2.527335 3.475737 3.438405 39 H 10.390527 4.256062 4.486621 4.652274 3.442127 40 H 13.874931 4.513940 6.118274 4.702533 6.487337 41 H 12.865064 5.744464 6.555662 6.209502 5.500876 42 H 11.887245 4.687442 3.638304 2.544048 6.700580 43 H 6.623416 5.160306 4.587309 5.141678 5.891195 44 H 11.333945 6.845413 4.764043 5.173183 7.096588 45 H 4.572056 6.839949 5.867973 6.891504 6.631327 46 H 4.589362 5.530731 4.445685 5.898569 3.688720 47 H 2.664821 8.941120 7.651748 8.953022 8.098362 48 H 2.666820 8.004673 6.645601 8.236055 5.947550 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920967 4.783633 0.000000 39 H 3.022942 4.583639 2.405746 0.000000 40 H 5.021566 6.209517 5.975357 4.938092 0.000000 41 H 4.422067 6.188640 4.731737 2.497920 4.283761 42 H 6.215086 6.991876 4.554644 5.340184 4.212968 43 H 6.831468 5.670326 6.557082 8.231839 9.323932 44 H 7.098815 8.263901 3.744421 4.600672 6.581890 45 H 7.972113 6.748109 7.384968 9.197737 11.157240 46 H 5.407215 4.841715 4.340645 5.882528 9.420313 47 H 9.670387 8.509571 8.744966 10.619209 13.242984 48 H 7.709588 7.108344 6.402604 7.937801 11.838379 41 42 43 44 45 41 H 0.000000 42 H 6.131027 0.000000 43 H 10.389299 7.447020 0.000000 44 H 5.505910 4.152644 9.280289 0.000000 45 H 11.556875 9.167635 2.264142 10.224725 0.000000 46 H 8.351755 8.004122 4.767098 7.661285 4.279376 47 H 13.080895 11.118274 4.706617 11.477973 2.452041 48 H 10.373595 10.203467 6.322522 9.285063 4.942190 46 47 48 46 H 0.000000 47 H 4.941796 0.000000 48 H 2.478644 4.286980 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889996 0.0625111 0.0605454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7354986693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6956629996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000003 0.000007 0.000006 Rot= 1.000000 -0.000013 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2806 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2689 1506. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003587 -0.000004603 0.000000259 2 9 -0.000001758 -0.000003358 -0.000001924 3 9 0.000001159 -0.000000376 -0.000001041 4 8 -0.000002947 0.000000260 0.000002598 5 7 0.000003432 0.000001239 0.000006636 6 7 0.000000628 0.000000050 -0.000005533 7 7 0.000004533 0.000004684 0.000009766 8 7 0.000000368 0.000003299 0.000011942 9 7 0.000002922 0.000007613 -0.000000104 10 6 -0.000001261 0.000002090 -0.000001660 11 6 0.000000893 -0.000002178 0.000000300 12 6 -0.000001898 -0.000002932 -0.000002899 13 6 0.000001996 -0.000000083 0.000001977 14 6 0.000001804 0.000002461 -0.000003322 15 6 -0.000003974 -0.000000368 -0.000002196 16 6 -0.000000699 -0.000003651 -0.000002108 17 6 -0.000001237 0.000001057 -0.000001750 18 6 0.000001950 -0.000001804 -0.000000190 19 6 0.000002314 -0.000001913 -0.000000585 20 6 0.000001685 0.000002617 -0.000000879 21 6 -0.000007679 -0.000006271 0.000000618 22 6 -0.000000678 -0.000000238 -0.000002526 23 6 -0.000001879 -0.000001146 -0.000001836 24 6 -0.000001073 0.000000788 0.000000460 25 6 -0.000005549 -0.000009298 -0.000006109 26 6 -0.000002409 -0.000000880 0.000002155 27 6 0.000000846 0.000001462 0.000002582 28 6 0.000005745 0.000002551 -0.000000343 29 6 -0.000000933 0.000005161 -0.000003231 30 6 -0.000000645 0.000003665 0.000001531 31 6 -0.000004027 0.000000904 0.000005851 32 1 0.000001143 -0.000002031 -0.000005148 33 1 -0.000002055 -0.000000505 0.000001435 34 1 0.000001893 -0.000003871 0.000000309 35 1 0.000001127 0.000001385 -0.000003491 36 1 0.000001375 0.000001369 -0.000003369 37 1 0.000001662 0.000000719 -0.000004539 38 1 -0.000000067 0.000000642 0.000002105 39 1 -0.000000018 0.000002789 -0.000000369 40 1 -0.000000800 -0.000003400 -0.000002668 41 1 0.000001283 0.000002385 -0.000001150 42 1 0.000001010 -0.000004939 0.000002718 43 1 -0.000000871 -0.000004205 -0.000000775 44 1 -0.000000530 0.000000429 0.000006065 45 1 0.000000217 -0.000000646 -0.000001921 46 1 0.000000506 0.000003335 -0.000000192 47 1 -0.000001113 0.000000748 0.000000283 48 1 0.000000022 0.000004993 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011942 RMS 0.000003092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006000 RMS 0.000001325 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= -2.99D-09 DEPred=-3.32D-09 R= 9.00D-01 Trust test= 9.00D-01 RLast= 1.11D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00300 0.00398 0.00537 0.00758 Eigenvalues --- 0.00901 0.00986 0.01342 0.01474 0.01594 Eigenvalues --- 0.01759 0.01849 0.01853 0.02070 0.02105 Eigenvalues --- 0.02118 0.02180 0.02187 0.02203 0.02222 Eigenvalues --- 0.02226 0.02231 0.02241 0.02255 0.02260 Eigenvalues --- 0.02286 0.02293 0.02314 0.02319 0.02332 Eigenvalues --- 0.02434 0.02498 0.02572 0.02693 0.03270 Eigenvalues --- 0.03997 0.04842 0.04945 0.05236 0.05454 Eigenvalues --- 0.05673 0.05738 0.05808 0.05901 0.06236 Eigenvalues --- 0.06596 0.07195 0.07896 0.09300 0.12849 Eigenvalues --- 0.15588 0.15740 0.15968 0.15977 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16108 0.16337 0.16460 0.16922 Eigenvalues --- 0.18138 0.18800 0.19797 0.22023 0.22425 Eigenvalues --- 0.22851 0.23061 0.23441 0.23641 0.24043 Eigenvalues --- 0.24288 0.24660 0.24927 0.24998 0.25014 Eigenvalues --- 0.25179 0.25355 0.25614 0.26271 0.27143 Eigenvalues --- 0.27772 0.28641 0.29436 0.29814 0.30694 Eigenvalues --- 0.31974 0.32782 0.33542 0.34243 0.34955 Eigenvalues --- 0.34986 0.34997 0.35231 0.35265 0.35856 Eigenvalues --- 0.35927 0.35936 0.35995 0.36036 0.36063 Eigenvalues --- 0.36150 0.36234 0.36358 0.36505 0.36522 Eigenvalues --- 0.37279 0.39949 0.41381 0.42151 0.42912 Eigenvalues --- 0.43454 0.45055 0.45558 0.46025 0.46430 Eigenvalues --- 0.46931 0.47293 0.47990 0.48093 0.48255 Eigenvalues --- 0.48617 0.49050 0.49845 0.52080 0.53044 Eigenvalues --- 0.53658 0.54925 0.55835 0.58677 0.61213 Eigenvalues --- 0.64677 0.67597 1.29121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.89151574D-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: 1.55905 -0.55905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017115 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29819 0.00000 -0.00001 0.00001 -0.00001 3.29818 R2 3.23535 -0.00000 0.00000 -0.00000 -0.00000 3.23535 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65367 -0.00000 0.00001 -0.00001 0.00000 2.65367 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55076 -0.00000 -0.00000 -0.00000 -0.00000 2.55076 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00001 2.72883 R9 2.53277 0.00000 0.00000 0.00000 0.00001 2.53277 R10 2.44439 0.00000 0.00000 0.00000 0.00001 2.44440 R11 2.59835 0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49560 -0.00000 0.00000 -0.00000 0.00000 2.49560 R13 2.49261 0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55379 0.00001 -0.00000 0.00000 0.00000 2.55379 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93667 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00001 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83387 -0.00000 0.00001 -0.00000 0.00000 2.83387 R21 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05186 R24 2.62569 0.00000 0.00001 -0.00000 0.00001 2.62570 R25 2.63061 0.00000 -0.00000 0.00000 -0.00000 2.63061 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00001 0.00000 -0.00001 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00001 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00001 -0.00000 0.00001 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64225 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00001 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61021 0.00000 -0.00000 0.00000 0.00000 2.61021 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 -0.00000 -0.00001 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 0.00000 1.55846 A2 1.86690 -0.00000 -0.00000 -0.00001 -0.00001 1.86690 A3 2.09223 -0.00000 0.00000 -0.00001 -0.00001 2.09222 A4 1.91158 0.00000 0.00000 -0.00000 0.00000 1.91158 A5 2.27005 0.00000 -0.00001 0.00001 -0.00000 2.27005 A6 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78905 0.00000 -0.00000 0.00000 0.00000 1.78905 A8 1.79045 -0.00000 0.00001 -0.00000 0.00000 1.79045 A9 1.87176 -0.00000 0.00001 -0.00000 0.00000 1.87176 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 -0.00001 -0.00001 1.93032 A12 1.92121 -0.00000 -0.00002 0.00001 -0.00001 1.92120 A13 1.91021 0.00000 -0.00000 0.00000 -0.00000 1.91021 A14 1.93198 0.00000 0.00001 0.00000 0.00001 1.93200 A15 1.93655 0.00000 0.00001 -0.00000 0.00001 1.93656 A16 1.94626 -0.00000 0.00000 0.00000 0.00001 1.94626 A17 1.85429 -0.00000 -0.00000 0.00000 -0.00000 1.85429 A18 1.92174 -0.00000 0.00000 -0.00001 -0.00000 1.92174 A19 1.91734 -0.00000 -0.00001 -0.00000 -0.00001 1.91733 A20 1.88576 0.00000 -0.00001 0.00001 -0.00000 1.88576 A21 1.92964 0.00000 0.00001 -0.00000 0.00000 1.92965 A22 1.90309 -0.00000 0.00001 -0.00001 -0.00000 1.90309 A23 1.88163 0.00000 -0.00000 0.00001 0.00001 1.88164 A24 1.88737 0.00000 -0.00001 0.00000 -0.00001 1.88736 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95344 A26 1.90819 -0.00000 0.00000 -0.00000 0.00000 1.90819 A27 2.14035 0.00001 -0.00000 0.00001 0.00001 2.14036 A28 2.10937 -0.00000 0.00000 -0.00001 -0.00001 2.10937 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91228 0.00000 -0.00000 0.00001 0.00000 1.91229 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92290 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89879 -0.00000 0.00000 -0.00000 0.00000 1.89879 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17769 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 A41 2.16023 0.00000 -0.00000 -0.00000 -0.00000 2.16023 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99940 A46 2.07219 0.00000 0.00000 0.00000 0.00001 2.07219 A47 2.21159 -0.00000 -0.00000 -0.00000 -0.00001 2.21158 A48 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11438 0.00000 0.00001 0.00000 0.00001 2.11439 A50 2.12403 -0.00000 -0.00001 -0.00000 -0.00001 2.12401 A51 2.06830 0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A54 1.92765 -0.00000 -0.00001 0.00000 -0.00000 1.92765 A55 2.14046 -0.00000 0.00001 -0.00001 0.00000 2.14046 A56 2.21507 0.00000 -0.00000 0.00000 0.00000 2.21507 A57 1.92468 0.00000 -0.00000 0.00000 -0.00000 1.92468 A58 2.10893 -0.00000 0.00000 -0.00001 -0.00001 2.10893 A59 2.24957 0.00000 0.00000 0.00000 0.00001 2.24958 A60 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00001 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12663 -0.00000 -0.00000 0.00000 -0.00000 2.12663 A64 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 A65 2.07538 -0.00000 -0.00000 -0.00000 -0.00000 2.07538 A66 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 -0.00001 -0.00000 -0.00001 2.12264 A68 2.15473 0.00000 0.00001 0.00000 0.00001 2.15474 A69 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A70 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A72 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A73 2.07090 0.00000 -0.00000 0.00000 0.00000 2.07091 A74 2.10498 -0.00000 0.00000 -0.00000 -0.00000 2.10498 A75 2.09149 -0.00000 -0.00000 -0.00000 -0.00000 2.09149 A76 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10182 A77 2.08987 0.00000 -0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A82 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14071 0.00000 -0.00000 0.00003 0.00003 3.14074 A85 3.14165 -0.00000 -0.00004 0.00002 -0.00002 3.14164 D1 0.00540 0.00000 -0.00003 0.00006 0.00003 0.00543 D2 -3.12630 0.00000 -0.00001 0.00002 0.00000 -3.12629 D3 -0.00511 -0.00000 0.00003 -0.00005 -0.00002 -0.00513 D4 3.13447 0.00000 0.00004 -0.00001 0.00003 3.13451 D5 -2.86823 0.00000 -0.00003 0.00002 -0.00002 -2.86824 D6 -0.79147 -0.00000 -0.00005 0.00002 -0.00003 -0.79149 D7 1.33312 0.00000 -0.00003 0.00002 -0.00002 1.33311 D8 3.02552 -0.00000 0.00001 -0.00012 -0.00010 3.02542 D9 0.01592 -0.00000 0.00004 -0.00009 -0.00005 0.01586 D10 -1.01666 -0.00000 0.00001 -0.00002 -0.00001 -1.01666 D11 1.05613 0.00000 0.00000 -0.00002 -0.00002 1.05612 D12 3.12607 -0.00000 0.00001 -0.00002 -0.00001 3.12606 D13 1.96215 -0.00000 -0.00002 -0.00004 -0.00007 1.96208 D14 -2.24825 -0.00000 -0.00003 -0.00004 -0.00007 -2.24832 D15 -0.17831 -0.00000 -0.00002 -0.00005 -0.00007 -0.17838 D16 -0.02243 -0.00000 -0.00001 -0.00001 -0.00001 -0.02244 D17 3.12312 0.00000 0.00000 0.00004 0.00004 3.12316 D18 -3.01436 0.00000 0.00002 0.00002 0.00004 -3.01431 D19 0.13119 0.00000 0.00003 0.00006 0.00010 0.13129 D20 -0.00405 -0.00000 0.00002 -0.00005 -0.00003 -0.00408 D21 3.12726 -0.00000 0.00000 -0.00000 0.00000 3.12726 D22 -0.00004 -0.00000 0.00001 0.00000 0.00001 -0.00003 D23 -3.13588 0.00000 -0.00002 0.00001 -0.00001 -3.13589 D24 -0.00480 0.00001 -0.00006 0.00017 0.00011 -0.00469 D25 3.13119 -0.00000 0.00000 -0.00001 -0.00001 3.13118 D26 0.01798 0.00000 -0.00003 0.00010 0.00007 0.01805 D27 -3.12778 0.00000 -0.00004 0.00006 0.00002 -3.12776 D28 -0.00806 -0.00001 0.00006 -0.00017 -0.00011 -0.00817 D29 3.13925 0.00000 -0.00001 0.00001 0.00001 3.13926 D30 -0.90425 0.00000 -0.00000 0.00004 0.00004 -0.90421 D31 1.24492 -0.00000 0.00001 0.00003 0.00005 1.24496 D32 -2.98761 0.00000 0.00000 0.00004 0.00005 -2.98756 D33 -2.96561 0.00000 -0.00000 0.00004 0.00004 -2.96557 D34 -0.81644 0.00000 0.00001 0.00004 0.00005 -0.81639 D35 1.23422 0.00000 0.00000 0.00005 0.00005 1.23427 D36 1.19046 -0.00000 -0.00000 0.00003 0.00003 1.19049 D37 -2.94356 -0.00000 0.00001 0.00003 0.00004 -2.94352 D38 -0.89290 -0.00000 0.00000 0.00004 0.00004 -0.89286 D39 1.28857 -0.00000 0.00000 0.00001 0.00002 1.28859 D40 -0.79375 0.00000 -0.00000 0.00002 0.00002 -0.79372 D41 -2.89664 0.00000 0.00000 0.00002 0.00003 -2.89662 D42 -2.94915 -0.00000 0.00000 0.00001 0.00002 -2.94913 D43 1.25172 -0.00000 0.00000 0.00002 0.00002 1.25175 D44 -0.85117 -0.00000 0.00001 0.00002 0.00003 -0.85115 D45 -0.83501 -0.00000 -0.00000 0.00002 0.00002 -0.83499 D46 -2.91732 0.00000 -0.00001 0.00003 0.00002 -2.91730 D47 1.26296 0.00000 -0.00000 0.00003 0.00003 1.26299 D48 -3.03215 -0.00000 0.00004 -0.00002 0.00002 -3.03213 D49 0.11203 -0.00000 0.00005 -0.00002 0.00003 0.11206 D50 1.19258 0.00000 0.00003 -0.00002 0.00002 1.19260 D51 -1.94643 0.00000 0.00004 -0.00001 0.00003 -1.94640 D52 -0.92805 -0.00000 0.00005 -0.00003 0.00002 -0.92803 D53 2.21613 -0.00000 0.00006 -0.00002 0.00003 2.21616 D54 1.12870 0.00000 0.00001 0.00000 0.00001 1.12871 D55 -0.96954 -0.00000 0.00001 -0.00000 0.00001 -0.96953 D56 -3.06608 -0.00000 0.00001 0.00000 0.00001 -3.06607 D57 -1.03453 0.00000 -0.00001 0.00000 -0.00000 -1.03453 D58 -3.13276 -0.00000 -0.00001 0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 -0.00000 0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00001 -3.10933 D61 1.07561 -0.00000 0.00000 -0.00000 0.00000 1.07561 D62 -1.02093 0.00000 0.00001 0.00000 0.00001 -1.02092 D63 1.85606 -0.00000 0.00007 -0.00001 0.00006 1.85612 D64 -1.27451 -0.00000 0.00008 -0.00005 0.00003 -1.27448 D65 -2.26953 0.00000 0.00008 -0.00001 0.00007 -2.26946 D66 0.88308 -0.00000 0.00010 -0.00006 0.00004 0.88312 D67 -0.17550 -0.00000 0.00007 -0.00001 0.00006 -0.17544 D68 2.97711 -0.00000 0.00009 -0.00006 0.00003 2.97714 D69 0.00693 0.00000 0.00001 0.00001 0.00001 0.00694 D70 3.14075 0.00000 0.00001 0.00000 0.00001 3.14076 D71 -3.13714 0.00000 -0.00000 0.00000 0.00000 -3.13714 D72 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D73 3.14033 -0.00000 -0.00001 -0.00000 -0.00001 3.14032 D74 0.00577 -0.00000 -0.00002 -0.00000 -0.00002 0.00575 D75 0.00117 0.00000 -0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 -0.00001 0.00000 -0.00001 -3.13340 D77 3.13679 -0.00000 0.00000 -0.00000 0.00000 3.13679 D78 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13540 0.00000 0.00000 0.00000 0.00001 -3.13539 D81 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D82 -3.14105 0.00000 -0.00000 0.00001 0.00000 -3.14105 D83 3.13565 -0.00000 0.00001 -0.00000 0.00001 3.13565 D84 -0.00665 0.00000 0.00000 0.00000 0.00001 -0.00664 D85 0.00409 0.00000 -0.00003 0.00004 0.00002 0.00411 D86 -3.13528 -0.00000 -0.00004 -0.00001 -0.00005 -3.13533 D87 3.13939 0.00000 -0.00000 0.00003 0.00003 3.13942 D88 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D89 -3.03030 -0.00000 -0.00026 -0.00005 -0.00031 -3.03062 D90 0.11169 -0.00000 -0.00026 -0.00006 -0.00031 0.11137 D91 0.11782 -0.00000 -0.00029 -0.00005 -0.00033 0.11749 D92 -3.02338 -0.00000 -0.00028 -0.00005 -0.00033 -3.02371 D93 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D94 -0.00019 -0.00000 -0.00000 -0.00000 -0.00001 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13804 -0.00000 -0.00000 -0.00000 -0.00001 3.13803 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14052 -0.00000 0.00001 -0.00001 0.00000 3.14052 D101 -3.13718 -0.00000 -0.00001 -0.00001 -0.00002 -3.13720 D102 0.01350 -0.00000 -0.00003 -0.00001 -0.00004 0.01346 D103 0.00402 -0.00000 -0.00002 -0.00000 -0.00002 0.00400 D104 -3.12848 -0.00000 -0.00004 -0.00001 -0.00004 -3.12853 D105 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D106 -0.00117 0.00000 0.00001 0.00000 0.00002 -0.00116 D107 -0.00310 0.00000 0.00001 0.00000 0.00001 -0.00308 D108 3.14080 0.00000 0.00002 0.00000 0.00002 3.14082 D109 -0.00234 -0.00000 0.00001 0.00000 0.00001 -0.00233 D110 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D111 3.13027 0.00000 0.00003 0.00001 0.00003 3.13030 D112 -0.00693 0.00000 0.00002 0.00000 0.00002 -0.00691 D113 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14006 -0.00000 -0.00000 -0.00000 -0.00001 -3.14007 D115 3.13976 0.00000 -0.00001 0.00000 -0.00001 3.13976 D116 -0.00082 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13693 0.00000 0.00002 0.00000 0.00002 3.13695 D120 -0.00273 0.00000 0.00001 0.00000 0.00001 -0.00272 D121 0.00120 -0.00000 -0.00001 -0.00000 -0.00001 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14139 0.00000 -0.00001 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001070 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-2.064524D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733161 -1.597654 2.605437 2 9 0 -3.552144 -0.913823 1.746019 3 9 0 -6.931329 -0.946060 -1.482445 4 8 0 -0.781791 0.288957 -1.229599 5 7 0 -2.155182 1.985528 0.791822 6 7 0 1.555495 -1.055312 0.244801 7 7 0 -1.943826 2.720157 -0.320663 8 7 0 -3.759191 3.468236 0.783566 9 7 0 8.629629 0.829069 -1.738162 10 6 0 -1.498888 -0.196827 -0.124279 11 6 0 -0.868887 -1.561638 0.269894 12 6 0 -1.356737 0.807899 1.038610 13 6 0 -2.968054 -0.400447 -0.484667 14 6 0 -0.773397 -2.488158 -0.938922 15 6 0 0.484300 -1.383709 0.891248 16 6 0 -3.928496 -0.752004 0.455839 17 6 0 -3.410426 -0.241747 -1.794992 18 6 0 2.646491 -0.947150 1.074639 19 6 0 -5.262385 -0.941051 0.156409 20 6 0 -4.740139 -0.422516 -2.148871 21 6 0 -3.247526 2.435399 1.424884 22 6 0 2.385705 -1.203632 2.393206 23 6 0 -5.644108 -0.769036 -1.162224 24 6 0 3.939964 -0.573325 0.493335 25 6 0 -2.930640 3.596656 -0.276300 26 6 0 5.115858 -0.571322 1.249834 27 6 0 4.002854 -0.207641 -0.854726 28 6 0 6.321899 -0.210367 0.681440 29 6 0 5.204807 0.154144 -1.433231 30 6 0 6.373488 0.155692 -0.667268 31 6 0 7.618375 0.527428 -1.258755 32 1 0 -1.530410 -1.997889 1.019799 33 1 0 -0.309639 1.097368 1.110338 34 1 0 -1.677356 0.381465 1.984294 35 1 0 -0.088107 -2.064939 -1.668674 36 1 0 -1.750569 -2.615901 -1.401834 37 1 0 -0.402172 -3.465165 -0.634665 38 1 0 -1.000137 1.231625 -1.317127 39 1 0 -2.680065 0.023824 -2.544557 40 1 0 -5.973706 -1.208401 0.922182 41 1 0 -5.077652 -0.298609 -3.166823 42 1 0 -3.619056 1.988140 2.331683 43 1 0 3.059502 -1.181023 3.232067 44 1 0 -3.047931 4.353545 -1.033307 45 1 0 5.093758 -0.861972 2.290823 46 1 0 3.092310 -0.211333 -1.435295 47 1 0 7.227122 -0.212781 1.271119 48 1 0 5.246827 0.437115 -2.475118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423806 0.000000 3 F 8.710899 4.673640 0.000000 4 O 4.534520 4.239792 6.277421 0.000000 5 N 4.946809 3.356819 6.047981 2.975013 0.000000 6 N 2.557922 5.325565 8.661495 3.073080 4.828567 7 N 5.862747 4.479249 6.298100 2.843805 1.349805 8 N 7.011682 4.491284 5.889251 4.798496 2.184339 9 N 9.333276 12.789557 15.663967 9.440613 11.137790 10 C 3.794168 2.868442 5.649547 1.404259 2.456143 11 C 2.832423 3.130252 6.340570 2.383435 3.809114 12 C 3.550958 2.878292 6.364603 2.396796 1.444033 13 C 4.968001 2.362345 4.123203 2.410383 2.825431 14 C 3.952871 4.172394 6.371312 2.792298 4.991861 15 C 1.745322 4.152627 7.798558 2.983084 4.281182 16 C 5.202590 1.353658 3.579331 3.718340 3.278965 17 C 6.194479 3.607011 3.604234 2.740627 3.637032 18 C 2.535218 6.234976 9.913289 4.311680 5.633529 19 C 6.509642 2.335064 2.339068 4.848676 4.315475 20 C 7.344481 4.101571 2.349370 4.125503 4.596559 21 C 5.788358 3.378344 5.784222 4.211098 1.340286 22 C 1.712074 5.980040 10.094262 5.038409 5.775364 23 C 7.453283 3.585409 1.338214 4.976546 4.855772 24 C 3.974142 7.603738 11.055661 5.099705 6.617222 25 C 6.979161 4.982014 6.172241 4.057980 2.082775 26 C 4.700963 8.688945 12.358823 6.455225 7.721094 27 C 4.959411 8.021257 10.977052 4.824932 6.741107 28 C 6.071270 9.956149 13.448855 7.373181 8.757571 29 C 6.274970 9.377226 12.186003 5.991577 7.904067 30 C 6.752637 10.270637 13.375220 7.178578 8.843950 31 C 8.176437 11.657031 14.625837 8.403601 10.092242 32 H 2.792524 2.406242 6.044625 3.293916 4.038555 33 H 3.253597 3.868180 7.398979 2.520269 2.072754 34 H 3.180145 2.291151 6.433104 3.337619 2.055073 35 H 4.377312 4.998474 6.936588 2.492952 5.170409 36 H 4.823273 4.006459 5.443816 3.066984 5.113608 37 H 3.908304 4.700992 7.049434 3.819881 5.900675 38 H 5.137669 4.527532 6.320496 0.971576 2.519953 39 H 6.387624 4.477583 4.487984 2.324405 3.905792 40 H 6.925817 2.574772 2.601555 5.816204 4.979890 41 H 8.292891 5.180896 2.586975 4.748947 5.424849 42 H 5.645764 2.961228 5.841939 4.860044 2.124643 43 H 2.445017 6.781857 11.049820 6.068181 6.570751 44 H 7.934348 5.976960 6.585463 4.657768 3.120192 45 H 4.433398 8.663205 12.603466 6.945508 7.931103 46 H 4.880060 7.400204 10.050641 3.911682 6.109208 47 H 6.772725 10.812472 14.442352 8.405237 9.648311 48 H 7.094047 9.852153 12.296587 6.157719 8.237732 6 7 8 9 10 6 N 0.000000 7 N 5.178722 0.000000 8 N 6.999903 2.252664 0.000000 9 N 7.584616 10.834365 12.915385 0.000000 10 C 3.194131 2.957250 4.400664 10.307470 0.000000 11 C 2.476818 4.453989 5.823860 9.998479 1.554022 12 C 3.547221 2.418476 3.593637 10.365250 1.543370 13 C 4.628549 3.288481 4.147412 11.729842 1.526364 14 C 2.979595 5.373890 6.881901 10.002983 2.537751 15 C 1.293521 4.919984 6.446720 8.840620 2.524485 16 C 5.496425 4.074036 4.236330 12.846008 2.558858 17 C 5.429826 3.619038 4.531509 12.087712 2.539148 18 C 1.374991 6.038792 7.785443 6.845783 4.380018 19 C 6.819411 4.964361 4.700504 14.131906 3.846631 20 C 6.764991 4.586731 4.969849 13.434501 3.828265 21 C 6.053649 2.197193 1.319031 12.395643 3.519411 22 C 2.308006 6.442518 7.885242 7.758006 4.737241 23 C 7.341387 5.155073 5.029263 14.374463 4.311334 24 C 2.445357 6.791803 8.700312 5.379521 5.486739 25 C 6.483653 1.320613 1.351408 11.976493 4.057528 26 C 3.731021 7.946033 9.762271 4.820353 6.766336 27 C 2.813729 6.649830 8.743308 4.823097 5.550031 28 C 4.860369 8.826912 10.731772 3.501502 7.862193 29 C 4.194765 7.676274 9.810742 3.503985 6.839303 30 C 5.050887 8.710587 10.758673 2.586585 7.898950 31 C 6.443932 9.855139 11.927633 1.159074 9.216077 32 H 3.318416 4.922164 5.907774 10.900662 2.133948 33 H 2.976895 2.711416 4.198477 9.385971 2.147914 34 H 3.942270 3.294436 3.912025 10.967724 2.193708 35 H 2.717014 5.306408 7.078585 9.185806 2.804514 36 H 4.009602 5.447916 6.769583 10.942095 2.747255 37 H 3.226967 6.382280 7.832816 10.061390 3.485013 38 H 3.768416 2.024652 4.126466 9.647368 1.926684 39 H 5.185077 3.571829 4.909673 11.366964 2.702150 40 H 7.561161 5.763520 5.176315 14.982861 4.705567 41 H 7.497361 5.199466 5.615428 13.827591 4.698402 42 H 6.355600 3.221364 2.146390 12.959065 3.911642 43 H 3.346878 7.271477 8.608446 7.731103 5.745661 44 H 7.216704 2.096394 2.142590 12.218189 4.892009 45 H 4.091808 8.317397 9.969817 5.620918 7.052526 46 H 2.428338 5.932849 8.087375 5.642345 4.774733 47 H 5.824992 9.759209 11.596838 3.479692 8.836891 48 H 4.821953 7.845983 10.045650 3.484261 7.171680 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.514801 2.525235 0.000000 14 C 1.526038 3.887790 3.062908 0.000000 15 C 1.499619 2.866057 3.844307 2.480147 0.000000 16 C 3.170377 3.063799 1.389458 3.861896 4.478996 17 C 3.530621 3.653587 1.392060 3.568353 4.867120 18 C 3.658291 4.371192 5.852643 4.257318 2.213432 19 C 4.438562 4.369347 2.442783 4.872813 5.810364 20 C 4.704743 4.808468 2.431121 4.633130 6.120538 21 C 4.792518 2.524490 3.430235 5.995857 5.366273 22 C 3.902435 4.459490 6.131067 4.767914 2.429742 23 C 5.047961 5.070695 2.784997 5.170017 6.492454 24 C 4.914442 5.500922 6.979045 5.285235 3.571648 25 C 5.581858 3.461694 4.002705 6.489817 6.150530 26 C 6.144769 6.621280 8.269663 6.568732 4.715918 27 C 5.179956 5.774189 6.983386 5.293432 4.100218 28 C 7.328213 7.754088 9.364783 7.626082 5.958046 29 C 6.537148 7.042105 8.246393 6.554771 5.481914 30 C 7.501966 7.943032 9.359863 7.625071 6.283411 31 C 8.873251 9.268721 10.655170 8.922886 7.692203 32 H 1.091001 2.811220 2.623367 2.156390 2.110166 33 H 2.844190 1.088738 3.443059 4.155783 2.614208 34 H 2.714487 1.085799 2.893623 4.194886 2.997224 35 H 2.149645 4.146324 3.530793 1.086865 2.710152 36 H 2.164141 4.222946 2.689182 1.088794 3.430913 37 H 2.158579 4.687229 3.999843 1.088542 2.728864 38 H 3.215304 2.419959 2.688744 3.745829 3.731012 39 H 3.703403 3.899367 2.122756 3.538856 4.878434 40 H 5.158433 5.039388 3.415547 5.669630 6.460460 41 H 5.578527 5.723219 3.413904 5.318297 6.969985 42 H 4.941187 2.860611 3.749797 6.231523 5.502886 43 H 4.934732 5.316975 7.124242 5.813506 3.485997 44 H 6.437077 4.441237 4.786213 7.210501 7.006901 45 H 6.334574 6.779778 8.538686 6.891969 4.845423 46 H 4.519079 5.191633 6.137383 4.513758 3.686324 47 H 8.268448 8.647455 10.346961 8.606388 6.854270 48 H 6.995146 7.489381 8.493979 6.867330 6.109786 16 17 18 19 20 16 C 0.000000 17 C 2.365375 0.000000 18 C 6.606924 6.739333 0.000000 19 C 1.380093 2.779703 7.962003 0.000000 20 C 2.748062 1.387820 8.076419 2.419905 0.000000 21 C 3.400339 4.190614 6.804685 4.131477 4.813242 22 C 6.620158 7.215356 1.368361 7.972797 8.486357 23 C 2.358335 2.380706 8.588906 1.383509 1.382284 24 C 7.870577 7.705492 1.466537 9.215854 9.074589 25 C 4.521348 4.155714 7.319535 5.120064 4.789003 26 C 9.080937 9.059642 2.503940 10.442232 10.426601 27 C 8.057309 7.472750 2.471648 9.349062 8.840866 28 C 10.267174 10.042502 3.769096 11.619174 11.420348 29 C 9.370535 8.631908 3.747965 10.643708 9.987323 30 C 10.402699 9.856708 4.259226 11.716434 11.226850 31 C 11.743382 11.068588 5.686716 13.041208 12.426889 32 H 2.760633 3.813337 4.307384 3.973662 4.777513 33 H 4.116390 4.455227 3.594444 5.440113 5.706296 34 H 2.947635 4.204155 4.613929 4.235876 5.206734 35 H 4.581042 3.791805 4.031531 5.600643 4.956767 36 H 3.415908 2.923406 5.315240 4.191192 3.782397 37 H 4.580983 4.559208 4.307721 5.533410 5.510762 38 H 3.956448 2.865078 4.874987 5.005855 4.173199 39 H 3.341088 1.079724 6.512570 3.859350 2.144689 40 H 2.146779 3.858479 8.625502 1.078824 3.401569 41 H 3.827507 2.159814 8.835892 3.389798 1.079580 42 H 3.335106 4.695250 7.032294 4.001563 5.209939 43 H 7.531508 8.247031 2.209020 8.875306 9.506010 44 H 5.390694 4.672074 8.060226 5.861057 5.188335 45 H 9.207624 9.455142 2.734132 10.574104 10.798590 46 H 7.291120 6.512748 2.653290 8.536214 7.867722 47 H 11.198359 11.070650 4.643284 12.560284 12.448118 48 H 9.705209 8.710422 4.612886 10.920981 10.029202 21 22 23 24 25 21 C 0.000000 22 C 6.775949 0.000000 23 C 4.764990 8.792488 0.000000 24 C 7.847306 2.534269 9.727980 0.000000 25 C 2.083977 7.644118 5.216036 8.073801 0.000000 26 C 8.889163 3.026690 11.028780 1.398222 9.189519 27 C 8.046757 3.762477 9.668175 1.398194 7.929729 28 C 9.956238 4.405717 12.120088 2.416762 10.050878 29 C 9.209500 4.942926 10.891495 2.416753 8.909258 30 C 10.106338 5.207368 12.063279 2.792938 9.927733 31 C 11.353858 6.611674 13.326049 4.220449 11.030281 32 H 4.771438 4.225286 4.815996 5.677282 5.910959 33 H 3.243524 3.768982 6.091351 4.607714 3.877996 34 H 2.645187 4.380435 5.192239 5.889725 4.125343 35 H 6.309126 4.833267 5.727565 4.808799 6.486320 36 H 5.978866 5.788402 4.316013 6.336083 6.423025 37 H 6.866909 4.696253 5.918220 5.337533 7.509387 38 H 3.744123 5.582201 5.058962 5.562393 3.225451 39 H 4.679121 7.179846 3.365267 7.308225 4.239446 40 H 4.578433 8.487856 2.155557 9.943243 5.812503 41 H 5.648711 9.350652 2.135553 9.735996 5.304514 42 H 1.077200 6.800614 4.889810 8.190202 3.140512 43 H 7.491530 1.076197 9.758706 2.940266 8.427137 44 H 3.124392 8.493974 5.744353 8.685353 1.076893 45 H 9.011079 2.731441 11.279802 2.155348 9.532075 46 H 7.441730 4.017633 8.758459 2.137561 7.219416 47 H 10.805311 5.067562 13.111031 3.397109 10.958395 48 H 9.558096 5.880362 11.035894 3.397145 9.038167 26 27 28 29 30 26 C 0.000000 27 C 2.408363 0.000000 28 C 1.381266 2.781687 0.000000 29 C 2.780837 1.382117 2.419214 0.000000 30 C 2.405299 2.405630 1.398454 1.397325 0.000000 31 C 3.709833 3.711544 2.447355 2.448488 1.427511 32 H 6.801536 6.110306 8.060302 7.484100 8.363953 33 H 5.678028 4.915498 6.772844 6.145611 6.979314 34 H 6.898913 6.377450 8.126240 7.687348 8.479260 35 H 6.150596 4.565965 7.074649 5.744102 6.905522 36 H 7.639337 6.261064 8.677060 7.486748 8.615197 37 H 6.509556 5.483078 7.585445 6.721259 7.682528 38 H 6.873522 5.226397 7.725660 6.298871 7.479993 39 H 8.690686 6.897139 9.565420 7.963871 9.247077 40 H 11.112681 10.182863 12.338393 11.504941 12.523590 41 H 11.112555 9.370681 12.031903 10.437399 11.729568 42 H 9.166241 8.547993 10.314035 9.767225 10.592569 43 H 2.920545 4.305724 4.253364 5.305658 5.289057 44 H 9.803801 8.399398 10.562356 9.268365 10.320808 45 H 1.081028 3.393036 2.126742 3.861787 3.379889 46 H 3.381458 1.079891 3.861452 2.143880 3.389794 47 H 2.141597 3.862013 1.080350 3.396748 2.149839 48 H 3.861265 2.142160 3.396892 1.080448 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760599 0.000000 33 H 8.294025 3.328527 0.000000 34 H 9.846283 2.571608 1.773969 0.000000 35 H 8.141147 3.051658 4.215705 4.674910 0.000000 36 H 9.883224 2.508927 4.709103 4.522767 1.771593 37 H 8.981061 2.482553 4.885724 4.825102 1.768741 38 H 8.647431 4.021463 2.527330 3.475741 3.438418 39 H 10.390610 4.256015 4.486611 4.652292 3.442143 40 H 13.874951 4.513946 6.118303 4.702593 6.487408 41 H 12.865153 5.744413 6.555670 6.209550 5.500903 42 H 11.887169 4.687420 3.638324 2.544068 6.700590 43 H 6.623414 5.160299 4.587364 5.141608 5.891181 44 H 11.334023 6.845351 4.764047 5.173182 7.096562 45 H 4.572048 6.839986 5.867645 6.891160 6.631476 46 H 4.589357 5.530715 4.445920 5.898705 3.688547 47 H 2.664818 8.941148 7.651477 8.952735 8.098484 48 H 2.666821 8.004663 6.645731 8.236126 5.947449 36 37 38 39 40 36 H 0.000000 37 H 1.768608 0.000000 38 H 3.920941 4.783634 0.000000 39 H 3.022901 4.583616 2.405728 0.000000 40 H 5.021652 6.209569 5.975334 4.938090 0.000000 41 H 4.422048 6.188620 4.731714 2.497919 4.283759 42 H 6.215110 6.991860 4.554654 5.340222 4.212950 43 H 6.831449 5.670282 6.557187 8.231869 9.323903 44 H 7.098742 8.263849 3.744382 4.600618 6.581744 45 H 7.972252 6.748358 7.384850 9.197710 11.157149 46 H 5.407083 4.841471 4.340993 5.882693 9.420430 47 H 9.670502 8.509767 8.744891 10.619215 13.242918 48 H 7.709501 7.108182 6.402871 7.937963 11.838486 41 42 43 44 45 41 H 0.000000 42 H 6.131092 0.000000 43 H 10.389308 7.446974 0.000000 44 H 5.505834 4.152648 9.280387 0.000000 45 H 11.556854 9.167221 2.264053 10.224410 0.000000 46 H 8.351891 8.004389 4.767142 7.661740 4.279378 47 H 13.080908 11.117932 4.706577 11.477735 2.452037 48 H 10.373747 10.203671 6.322557 9.285486 4.942191 46 47 48 46 H 0.000000 47 H 4.941796 0.000000 48 H 2.478641 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890023 0.0625109 0.0605453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7350876793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6952519823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000001 -0.000007 0.000010 Rot= 1.000000 -0.000008 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1638 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002645 -0.000001893 0.000001421 2 9 -0.000000840 -0.000003536 -0.000001350 3 9 -0.000000244 -0.000000478 -0.000001998 4 8 -0.000002276 -0.000000364 0.000003326 5 7 0.000002240 0.000002525 0.000009490 6 7 -0.000000647 0.000000962 -0.000003376 7 7 -0.000003035 -0.000002882 0.000001687 8 7 -0.000007830 -0.000004035 0.000004872 9 7 0.000001474 0.000006238 0.000001686 10 6 -0.000000217 0.000001542 -0.000001383 11 6 0.000001511 -0.000002156 -0.000000738 12 6 -0.000001237 -0.000004012 -0.000003837 13 6 0.000000877 -0.000000840 0.000002764 14 6 0.000001443 0.000003470 -0.000002700 15 6 -0.000001747 -0.000002434 -0.000005159 16 6 0.000001973 -0.000002598 -0.000003368 17 6 -0.000001360 0.000001579 -0.000001414 18 6 0.000003012 -0.000000577 -0.000000373 19 6 -0.000001507 -0.000002175 -0.000003499 20 6 0.000001399 0.000002421 -0.000001628 21 6 -0.000001990 -0.000001743 0.000001018 22 6 -0.000001495 -0.000002649 -0.000002982 23 6 0.000000787 -0.000001093 0.000001938 24 6 -0.000001827 0.000001118 -0.000000800 25 6 0.000005439 0.000000723 0.000004347 26 6 -0.000002284 -0.000000719 0.000000822 27 6 0.000000559 0.000001320 0.000004953 28 6 0.000003832 0.000002654 -0.000001787 29 6 0.000000042 0.000004899 -0.000002581 30 6 -0.000001064 0.000002452 0.000003918 31 6 -0.000001188 0.000003658 0.000001946 32 1 0.000000711 -0.000002072 -0.000004089 33 1 -0.000001512 -0.000000654 0.000001776 34 1 0.000001201 -0.000003635 0.000001528 35 1 0.000001028 0.000001632 -0.000003307 36 1 0.000001022 0.000001363 -0.000003755 37 1 0.000001728 0.000000419 -0.000004661 38 1 0.000000396 0.000001322 0.000002238 39 1 -0.000000099 0.000002396 -0.000000667 40 1 0.000000095 -0.000003384 -0.000002384 41 1 0.000001319 0.000002436 -0.000000802 42 1 0.000000549 -0.000005528 0.000002685 43 1 -0.000000748 -0.000004060 -0.000000882 44 1 -0.000001706 0.000000447 0.000006209 45 1 0.000000219 -0.000001109 -0.000001177 46 1 -0.000000048 0.000003239 -0.000000512 47 1 -0.000000802 0.000000721 0.000000392 48 1 0.000000202 0.000005087 0.000002194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009490 RMS 0.000002641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004056 RMS 0.000000909 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= -2.00D-09 DEPred=-2.06D-09 R= 9.70D-01 Trust test= 9.70D-01 RLast= 7.39D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00313 0.00398 0.00541 0.00689 Eigenvalues --- 0.00793 0.00911 0.01344 0.01447 0.01593 Eigenvalues --- 0.01757 0.01848 0.01859 0.02073 0.02105 Eigenvalues --- 0.02118 0.02179 0.02186 0.02203 0.02222 Eigenvalues --- 0.02225 0.02229 0.02243 0.02255 0.02260 Eigenvalues --- 0.02285 0.02290 0.02314 0.02320 0.02332 Eigenvalues --- 0.02444 0.02498 0.02576 0.02721 0.03279 Eigenvalues --- 0.04019 0.04853 0.05094 0.05454 0.05669 Eigenvalues --- 0.05740 0.05840 0.05898 0.06248 0.06599 Eigenvalues --- 0.06747 0.07360 0.07908 0.09352 0.12758 Eigenvalues --- 0.15684 0.15835 0.15954 0.15970 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16011 Eigenvalues --- 0.16022 0.16104 0.16275 0.16489 0.16898 Eigenvalues --- 0.18171 0.18626 0.19982 0.22048 0.22414 Eigenvalues --- 0.22692 0.23080 0.23498 0.23679 0.24051 Eigenvalues --- 0.24572 0.24652 0.24914 0.24999 0.25040 Eigenvalues --- 0.25177 0.25347 0.25631 0.26300 0.26884 Eigenvalues --- 0.27675 0.28693 0.29452 0.29739 0.30800 Eigenvalues --- 0.32065 0.32910 0.33867 0.34166 0.34956 Eigenvalues --- 0.34976 0.35006 0.35233 0.35278 0.35850 Eigenvalues --- 0.35930 0.35937 0.35991 0.36036 0.36049 Eigenvalues --- 0.36145 0.36306 0.36352 0.36519 0.36521 Eigenvalues --- 0.37115 0.39993 0.41442 0.42155 0.42902 Eigenvalues --- 0.43510 0.45064 0.45755 0.46072 0.46880 Eigenvalues --- 0.47085 0.47305 0.48004 0.48234 0.48344 Eigenvalues --- 0.48689 0.49161 0.50701 0.52018 0.52842 Eigenvalues --- 0.53511 0.54429 0.55564 0.58692 0.61284 Eigenvalues --- 0.64828 0.67012 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.83596105D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98895 0.01105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29818 0.00000 0.00000 0.00000 0.00000 3.29818 R2 3.23535 -0.00000 0.00000 -0.00000 -0.00000 3.23535 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65367 -0.00000 -0.00000 -0.00000 -0.00000 2.65366 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55076 -0.00000 0.00000 0.00000 0.00000 2.55076 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53277 -0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49560 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55379 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83387 -0.00000 -0.00000 -0.00000 -0.00000 2.83387 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R23 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R24 2.62570 -0.00000 -0.00000 0.00000 0.00000 2.62570 R25 2.63061 0.00000 0.00000 0.00000 0.00000 2.63061 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61021 0.00000 -0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86690 0.00000 0.00000 0.00000 0.00000 1.86690 A3 2.09222 -0.00000 0.00000 -0.00001 -0.00001 2.09221 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78905 0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87176 -0.00000 -0.00000 -0.00001 -0.00001 1.87176 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A13 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 -0.00000 0.00000 0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93656 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85429 -0.00000 0.00000 0.00000 0.00000 1.85429 A18 1.92174 -0.00000 0.00000 -0.00001 -0.00001 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88576 0.00000 0.00000 0.00001 0.00001 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90309 -0.00000 0.00000 -0.00001 -0.00001 1.90308 A23 1.88164 0.00000 -0.00000 0.00001 0.00001 1.88165 A24 1.88736 0.00000 0.00000 0.00000 0.00000 1.88736 A25 1.95344 -0.00000 0.00000 0.00000 0.00000 1.95344 A26 1.90819 -0.00000 -0.00000 -0.00000 -0.00000 1.90819 A27 2.14036 0.00000 -0.00000 0.00001 0.00001 2.14037 A28 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91229 0.00000 -0.00000 0.00001 0.00001 1.91229 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 0.00000 0.00000 1.90297 A34 1.89879 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 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0.00000 1.92765 A55 2.14046 -0.00000 -0.00000 -0.00001 -0.00001 2.14046 A56 2.21507 0.00000 -0.00000 0.00000 0.00000 2.21507 A57 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A58 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A59 2.24958 0.00000 -0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12663 0.00000 0.00000 0.00000 0.00000 2.12663 A64 2.08117 0.00000 -0.00000 -0.00000 -0.00000 2.08117 A65 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07538 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00579 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15474 -0.00000 -0.00000 0.00000 0.00000 2.15474 A69 2.10835 0.00000 -0.00000 -0.00000 -0.00000 2.10835 A70 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A73 2.07091 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0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13695 -0.00000 -0.00000 -0.00000 -0.00000 3.13695 D120 -0.00272 0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.333986D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733164 -1.597564 2.605454 2 9 0 -3.552162 -0.913885 1.746027 3 9 0 -6.931327 -0.946087 -1.482453 4 8 0 -0.781804 0.288998 -1.229555 5 7 0 -2.155186 1.985547 0.791870 6 7 0 1.555503 -1.055301 0.244800 7 7 0 -1.943779 2.720191 -0.320595 8 7 0 -3.759300 3.468145 0.783462 9 7 0 8.629659 0.828984 -1.738185 10 6 0 -1.498900 -0.196806 -0.124247 11 6 0 -0.868879 -1.561617 0.269901 12 6 0 -1.356754 0.807908 1.038655 13 6 0 -2.968063 -0.400436 -0.484641 14 6 0 -0.773362 -2.488107 -0.938935 15 6 0 0.484305 -1.383676 0.891257 16 6 0 -3.928506 -0.752041 0.455849 17 6 0 -3.410435 -0.241701 -1.794963 18 6 0 2.646498 -0.947122 1.074636 19 6 0 -5.262390 -0.941101 0.156405 20 6 0 -4.740142 -0.422481 -2.148855 21 6 0 -3.247625 2.435341 1.424827 22 6 0 2.385707 -1.203553 2.393212 23 6 0 -5.644110 -0.769050 -1.162225 24 6 0 3.939976 -0.573324 0.493327 25 6 0 -2.930644 3.596636 -0.276315 26 6 0 5.115872 -0.571336 1.249823 27 6 0 4.002870 -0.207655 -0.854737 28 6 0 6.321919 -0.210406 0.681422 29 6 0 5.204826 0.154104 -1.433251 30 6 0 6.373509 0.155639 -0.667289 31 6 0 7.618402 0.527346 -1.258782 32 1 0 -1.530395 -1.997899 1.019791 33 1 0 -0.309658 1.097377 1.110390 34 1 0 -1.677375 0.381465 1.984334 35 1 0 -0.088078 -2.064862 -1.668678 36 1 0 -1.750530 -2.615863 -1.401852 37 1 0 -0.402116 -3.465112 -0.634695 38 1 0 -1.000127 1.231674 -1.317051 39 1 0 -2.680076 0.023905 -2.544518 40 1 0 -5.973716 -1.208485 0.922161 41 1 0 -5.077648 -0.298549 -3.166806 42 1 0 -3.619204 1.988056 2.331593 43 1 0 3.059501 -1.180922 3.232075 44 1 0 -3.047907 4.353524 -1.033328 45 1 0 5.093771 -0.861979 2.290813 46 1 0 3.092324 -0.211337 -1.435304 47 1 0 7.227143 -0.212831 1.271098 48 1 0 5.246850 0.437064 -2.475141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423805 0.000000 3 F 8.710903 4.673637 0.000000 4 O 4.534483 4.239799 6.277422 0.000000 5 N 4.946750 3.356883 6.048020 2.974999 0.000000 6 N 2.557925 5.325591 8.661501 3.073087 4.828587 7 N 5.862661 4.479323 6.298186 2.843782 1.349805 8 N 7.011654 4.491282 5.889106 4.798406 2.184341 9 N 9.333272 12.789608 15.663989 9.440653 11.137850 10 C 3.794141 2.868451 5.649549 1.404257 2.456144 11 C 2.832426 3.130258 6.340576 2.383427 3.809122 12 C 3.550904 2.878326 6.364616 2.396792 1.444032 13 C 4.967986 2.362346 4.123205 2.410383 2.825450 14 C 3.952895 4.172401 6.371324 2.792283 4.991864 15 C 1.745323 4.152638 7.798563 2.983071 4.281174 16 C 5.202584 1.353658 3.579330 3.718344 3.279019 17 C 6.194468 3.607011 3.604234 2.740625 3.637030 18 C 2.535217 6.235002 9.913296 4.311675 5.633531 19 C 6.509643 2.335063 2.339067 4.848678 4.315530 20 C 7.344478 4.101571 2.349371 4.125501 4.596571 21 C 5.788341 3.378347 5.784116 4.211034 1.340288 22 C 1.712072 5.980054 10.094265 5.038380 5.775324 23 C 7.453286 3.585409 1.338213 4.976547 4.855810 24 C 3.974140 7.603773 11.055672 5.099718 6.617246 25 C 6.979097 4.982063 6.172242 4.057912 2.082777 26 C 4.700959 8.688980 12.358834 6.455236 7.721118 27 C 4.959410 8.021299 10.977066 4.824962 6.741150 28 C 6.071268 9.956191 13.448870 7.373203 8.757609 29 C 6.274970 9.377273 12.186019 5.991614 7.904121 30 C 6.752634 10.270682 13.375236 7.178609 8.844001 31 C 8.176433 11.657080 14.625855 8.403638 10.092301 32 H 2.792543 2.406251 6.044633 3.293909 4.038583 33 H 3.253522 3.868209 7.398992 2.520266 2.072745 34 H 3.180101 2.291188 6.433118 3.337616 2.055080 35 H 4.377328 4.998483 6.936597 2.492938 5.170401 36 H 4.823295 4.006464 5.443831 3.066975 5.113623 37 H 3.908345 4.700999 7.049452 3.819864 5.900680 38 H 5.137600 4.527555 6.320532 0.971576 2.519928 39 H 6.387611 4.477584 4.487984 2.324401 3.905769 40 H 6.925828 2.574775 2.601547 5.816209 4.979959 41 H 8.292886 5.180896 2.586982 4.748940 5.424850 42 H 5.645775 2.961189 5.841773 4.859981 2.124641 43 H 2.445013 6.781867 11.049821 6.068148 6.570699 44 H 7.934273 5.977013 6.585480 4.657693 3.120195 45 H 4.433393 8.663235 12.603475 6.945510 7.931116 46 H 4.880060 7.400246 10.050655 3.911718 6.109253 47 H 6.772722 10.812514 14.442368 8.405256 9.648349 48 H 7.094048 9.852204 12.296606 6.157765 8.237797 6 7 8 9 10 6 N 0.000000 7 N 5.178705 0.000000 8 N 6.999917 2.252664 0.000000 9 N 7.584619 10.834381 12.915501 0.000000 10 C 3.194149 2.957252 4.400591 10.307509 0.000000 11 C 2.476814 4.453984 5.823811 9.998479 1.554023 12 C 3.547252 2.418467 3.593634 10.365314 1.543372 13 C 4.628561 3.288523 4.147295 11.729877 1.526365 14 C 2.979559 5.373880 6.881817 10.002934 2.537752 15 C 1.293522 4.919949 6.446702 8.840623 2.524483 16 C 5.496441 4.074114 4.236264 12.846047 2.558864 17 C 5.429835 3.619067 4.531329 12.087739 2.539147 18 C 1.374992 6.038750 7.785474 6.845782 4.380026 19 C 6.819422 4.964451 4.700418 14.131939 3.846634 20 C 6.764997 4.586782 4.969658 13.434522 3.828265 21 C 6.053684 2.197192 1.319031 12.395762 3.519356 22 C 2.308007 6.442435 7.885250 7.758001 4.737227 23 C 7.341395 5.155153 5.029118 14.374489 4.311337 24 C 2.445359 6.791781 8.700373 5.379520 5.486760 25 C 6.483640 1.320613 1.351410 11.976542 4.057488 26 C 3.731022 7.946008 9.762355 4.820351 6.766355 27 C 2.813733 6.649829 8.743368 4.823098 5.550064 28 C 4.860372 8.826902 10.731874 3.501499 7.862220 29 C 4.194768 7.676286 9.810823 3.503987 6.839341 30 C 5.050888 8.710591 10.758773 2.586585 7.898984 31 C 6.443933 9.855154 11.927747 1.159074 9.216115 32 H 3.318414 4.922184 5.907749 10.900660 2.133952 33 H 2.976927 2.711382 4.198505 9.386043 2.147914 34 H 3.942306 3.294436 3.912045 10.967788 2.193710 35 H 2.716977 5.306381 7.078490 9.185756 2.804517 36 H 4.009572 5.447930 6.769483 10.942048 2.747259 37 H 3.226914 6.382269 7.832745 10.061307 3.485013 38 H 3.768405 2.024620 4.126377 9.647398 1.926684 39 H 5.185085 3.571824 4.909477 11.366988 2.702147 40 H 7.561178 5.763622 5.176267 14.982899 4.705575 41 H 7.497360 5.199504 5.615216 13.827601 4.698399 42 H 6.355652 3.221362 2.146392 12.959212 3.911580 43 H 3.346880 7.271379 8.608459 7.731097 5.745642 44 H 7.216674 2.096393 2.142593 12.218214 4.891968 45 H 4.091807 8.317361 9.969901 5.620915 7.052537 46 H 2.428342 5.932855 8.087414 5.642347 4.774770 47 H 5.824994 9.759197 11.596952 3.479686 8.836916 48 H 4.821957 7.846010 10.045729 3.484265 7.171725 11 12 13 14 15 11 C 0.000000 12 C 2.538435 0.000000 13 C 2.514806 2.525241 0.000000 14 C 1.526038 3.887792 3.062918 0.000000 15 C 1.499617 2.866054 3.844308 2.480141 0.000000 16 C 3.170380 3.063823 1.389459 3.861901 4.479001 17 C 3.530630 3.653583 1.392061 3.568371 4.867122 18 C 3.658289 4.371208 5.852650 4.257294 2.213433 19 C 4.438565 4.369369 2.442784 4.872819 5.810369 20 C 4.704752 4.808471 2.431123 4.633148 6.120542 21 C 4.792490 2.524492 3.430139 5.995806 5.366274 22 C 3.902434 4.459464 6.131060 4.767914 2.429742 23 C 5.047969 5.070709 2.785000 5.170029 6.492460 24 C 4.914440 5.500958 6.979063 5.285199 3.571649 25 C 5.581827 3.461687 4.002672 6.489763 6.150496 26 C 6.144766 6.621314 8.269679 6.568695 4.715918 27 C 5.179957 5.774242 6.983413 5.293387 4.100222 28 C 7.328212 7.754135 9.364806 7.626041 5.958047 29 C 6.537149 7.042167 8.246424 6.554721 5.481918 30 C 7.501964 7.943090 9.359891 7.625022 6.283413 31 C 8.873250 9.268784 10.655202 8.922834 7.692204 32 H 1.091000 2.811238 2.623374 2.156388 2.110168 33 H 2.844187 1.088737 3.443063 4.155773 2.614196 34 H 2.714500 1.085800 2.893627 4.194899 2.997232 35 H 2.149649 4.146323 3.530803 1.086865 2.710148 36 H 2.164141 4.222954 2.689197 1.088794 3.430907 37 H 2.158577 4.687231 3.999855 1.088542 2.728855 38 H 3.215294 2.419940 2.688766 3.745820 3.730981 39 H 3.703413 3.899354 2.122757 3.538878 4.878436 40 H 5.158440 5.039419 3.415550 5.669637 6.460471 41 H 5.578533 5.723216 3.413904 5.318313 6.969985 42 H 4.941158 2.860615 3.749674 6.231469 5.502902 43 H 4.934731 5.316939 7.124230 5.813510 3.485996 44 H 6.437038 4.441228 4.786186 7.210436 7.006855 45 H 6.334569 6.779801 8.538696 6.891938 4.845420 46 H 4.519082 5.191689 6.137411 4.513712 3.686330 47 H 8.268445 8.647499 10.346983 8.606347 6.854270 48 H 6.995149 7.489451 8.494015 6.867278 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365375 0.000000 18 C 6.606938 6.739336 0.000000 19 C 1.380093 2.779701 7.962016 0.000000 20 C 2.748062 1.387820 8.076422 2.419904 0.000000 21 C 3.400283 4.190478 6.804732 4.131408 4.813103 22 C 6.620161 7.215347 1.368361 7.972802 8.486353 23 C 2.358336 2.380706 8.588914 1.383509 1.382284 24 C 7.870601 7.705503 1.466537 9.215873 9.074598 25 C 4.521370 4.155637 7.319516 5.120092 4.788945 26 C 9.080960 9.059652 2.503940 10.442251 10.426610 27 C 8.057340 7.472769 2.471647 9.349085 8.840880 28 C 10.267204 10.042518 3.769096 11.619198 11.420361 29 C 9.370569 8.631930 3.747965 10.643735 9.987339 30 C 10.402732 9.856728 4.259225 11.716461 11.226865 31 C 11.743419 11.068612 5.686714 13.041238 12.426907 32 H 2.760639 3.813347 4.307387 3.973668 4.777524 33 H 4.116410 4.455224 3.594456 5.440132 5.706298 34 H 2.947659 4.204154 4.613954 4.235898 5.206738 35 H 4.581047 3.791822 4.031504 5.600648 4.956782 36 H 3.415913 2.923433 5.315219 4.191199 3.782422 37 H 4.580990 4.559230 4.307683 5.533419 5.510785 38 H 3.956476 2.865103 4.874956 5.005887 4.173229 39 H 3.341088 1.079724 6.512569 3.859348 2.144687 40 H 2.146781 3.858477 8.625523 1.078824 3.401566 41 H 3.827507 2.159812 8.835888 3.389799 1.079580 42 H 3.334999 4.695090 7.032370 4.001433 5.209761 43 H 7.531508 8.247018 2.209021 8.875309 9.506002 44 H 5.390724 4.672003 8.060187 5.861097 5.188283 45 H 9.207641 9.455148 2.734132 10.574120 10.798595 46 H 7.291151 6.512768 2.653289 8.536237 7.867736 47 H 11.198388 11.070665 4.643284 12.560309 12.448131 48 H 9.705247 8.710450 4.612885 10.921011 10.029222 21 22 23 24 25 21 C 0.000000 22 C 6.775969 0.000000 23 C 4.764882 8.792491 0.000000 24 C 7.847380 2.534266 9.727994 0.000000 25 C 2.083979 7.644068 5.216028 8.073805 0.000000 26 C 8.889254 3.026687 11.028794 1.398221 9.189533 27 C 8.046833 3.762473 9.668193 1.398194 7.929742 28 C 9.956345 4.405716 12.120107 2.416763 10.050908 29 C 9.209592 4.942922 10.891515 2.416754 8.909287 30 C 10.106444 5.207363 12.063299 2.792937 9.927768 31 C 11.353975 6.611669 13.326072 4.220447 11.030328 32 H 4.771431 4.225297 4.816006 5.677283 5.910956 33 H 3.243558 3.768940 6.091364 4.607754 3.877990 34 H 2.645211 4.380423 5.192254 5.889767 4.125354 35 H 6.309068 4.833261 5.727575 4.808760 6.486247 36 H 5.978802 5.788402 4.316029 6.336050 6.422978 37 H 6.866870 4.696257 5.918238 5.337475 7.509339 38 H 3.744056 5.582138 5.058997 5.562383 3.225379 39 H 4.678978 7.179832 3.365265 7.308233 4.239332 40 H 4.578396 8.487872 2.155553 9.943270 5.812558 41 H 5.648560 9.350642 2.135555 9.735996 5.304435 42 H 1.077200 6.800671 4.889647 8.190304 3.140515 43 H 7.491551 1.076197 9.758707 2.940264 8.427080 44 H 3.124394 8.493906 5.744358 8.685333 1.076893 45 H 9.011167 2.731440 11.279814 2.155347 9.532083 46 H 7.441789 4.017628 8.758476 2.137561 7.219422 47 H 10.805426 5.067561 13.111049 3.397109 10.958429 48 H 9.558189 5.880358 11.035917 3.397146 9.038204 26 27 28 29 30 26 C 0.000000 27 C 2.408363 0.000000 28 C 1.381267 2.781687 0.000000 29 C 2.780839 1.382117 2.419216 0.000000 30 C 2.405299 2.405628 1.398453 1.397325 0.000000 31 C 3.709832 3.711543 2.447353 2.448488 1.427511 32 H 6.801535 6.110307 8.060302 7.484099 8.363950 33 H 5.678066 4.915560 6.772897 6.145682 6.979379 34 H 6.898953 6.377505 8.126291 7.687410 8.479318 35 H 6.150559 4.565915 7.074606 5.744047 6.905470 36 H 7.639304 6.261024 8.677021 7.486701 8.615151 37 H 6.509497 5.483006 7.585376 6.721177 7.682447 38 H 6.873510 5.226412 7.725662 6.298897 7.480010 39 H 8.690693 6.897155 9.565433 7.963891 9.247094 40 H 11.112708 10.182892 12.338426 11.504974 12.523623 41 H 11.112555 9.370685 12.031906 10.437403 11.729572 42 H 9.166366 8.548091 10.314176 9.767340 10.592703 43 H 2.920544 4.305720 4.253364 5.305655 5.289053 44 H 9.803791 8.399387 10.562361 9.268369 10.320819 45 H 1.081028 3.393035 2.126743 3.861788 3.379888 46 H 3.381458 1.079892 3.861452 2.143879 3.389792 47 H 2.141598 3.862012 1.080349 3.396750 2.149839 48 H 3.861267 2.142161 3.396893 1.080447 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760597 0.000000 33 H 8.294097 3.328534 0.000000 34 H 9.846347 2.571637 1.773967 0.000000 35 H 8.141093 3.051659 4.215693 4.674919 0.000000 36 H 9.883174 2.508923 4.709100 4.522785 1.771594 37 H 8.980975 2.482549 4.885711 4.825116 1.768740 38 H 8.647457 4.021462 2.527302 3.475725 3.438404 39 H 10.390631 4.256025 4.486599 4.652285 3.442164 40 H 13.874988 4.513956 6.118331 4.702626 6.487415 41 H 12.865160 5.744422 6.555665 6.209550 5.500914 42 H 11.887315 4.687407 3.638370 2.544096 6.700534 43 H 6.623409 5.160310 4.587311 5.141586 5.891178 44 H 11.334047 6.845342 4.764035 5.173190 7.096473 45 H 4.572046 6.839984 5.867667 6.891190 6.631444 46 H 4.589356 5.530717 4.445984 5.898760 3.688493 47 H 2.664815 8.941147 7.651526 8.952784 8.098442 48 H 2.666822 8.004663 6.645812 8.236194 5.947392 36 37 38 39 40 36 H 0.000000 37 H 1.768608 0.000000 38 H 3.920949 4.783621 0.000000 39 H 3.022931 4.583641 2.405745 0.000000 40 H 5.021658 6.209580 5.975369 4.938088 0.000000 41 H 4.422072 6.188643 4.731739 2.497913 4.283758 42 H 6.215032 6.991821 4.554589 5.340066 4.212850 43 H 6.831452 5.670293 6.557114 8.231851 9.323918 44 H 7.098687 8.263788 3.744309 4.600500 6.581812 45 H 7.972223 6.748309 7.384826 9.197712 11.157174 46 H 5.407042 4.841398 4.341017 5.882712 9.420458 47 H 9.670463 8.509699 8.744890 10.619226 13.242951 48 H 7.709451 7.108096 6.402913 7.937989 11.838521 41 42 43 44 45 41 H 0.000000 42 H 6.130907 0.000000 43 H 10.389295 7.447038 0.000000 44 H 5.505757 4.152652 9.280311 0.000000 45 H 11.556851 9.167349 2.264057 10.224397 0.000000 46 H 8.351895 8.004465 4.767137 7.661722 4.279377 47 H 13.080911 11.118084 4.706578 11.477745 2.452038 48 H 10.373754 10.203782 6.322553 9.285498 4.942192 46 47 48 46 H 0.000000 47 H 4.941796 0.000000 48 H 2.478641 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890068 0.0625105 0.0605451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7363794568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6965436370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000002 -0.000003 0.000002 Rot= 1.000000 0.000003 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1505 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001781 -0.000002073 0.000000678 2 9 -0.000000052 -0.000003664 -0.000001248 3 9 -0.000000821 -0.000000508 -0.000002507 4 8 -0.000001939 0.000000133 0.000001936 5 7 -0.000000993 0.000000989 0.000007134 6 7 -0.000000889 0.000000108 -0.000001708 7 7 -0.000001527 -0.000000640 0.000002538 8 7 -0.000004459 -0.000001141 0.000006536 9 7 0.000000457 0.000005130 0.000001913 10 6 0.000000417 0.000000824 -0.000000651 11 6 0.000001145 -0.000001767 -0.000001356 12 6 -0.000000685 -0.000003610 -0.000002260 13 6 0.000000342 -0.000000978 0.000002075 14 6 0.000001041 0.000002846 -0.000002644 15 6 -0.000000097 -0.000002014 -0.000005262 16 6 0.000002786 -0.000001611 -0.000003147 17 6 -0.000000687 0.000001568 -0.000000994 18 6 0.000002640 0.000000512 -0.000000215 19 6 -0.000002596 -0.000002260 -0.000004190 20 6 0.000001096 0.000002045 -0.000001869 21 6 -0.000001314 -0.000002776 0.000000073 22 6 -0.000001262 -0.000003509 -0.000002577 23 6 0.000002008 -0.000000917 0.000002625 24 6 -0.000001694 0.000000986 -0.000001177 25 6 0.000002302 -0.000002607 0.000003767 26 6 -0.000001221 -0.000000208 0.000000163 27 6 0.000000329 0.000001585 0.000003860 28 6 0.000001979 0.000002169 -0.000001568 29 6 0.000000647 0.000004412 -0.000001000 30 6 -0.000000855 0.000002037 0.000003022 31 6 -0.000000223 0.000005551 0.000001813 32 1 0.000000494 -0.000002119 -0.000003213 33 1 -0.000001032 -0.000001210 0.000001940 34 1 0.000000382 -0.000003235 0.000001393 35 1 0.000000851 0.000001928 -0.000002941 36 1 0.000000822 0.000001360 -0.000003916 37 1 0.000001513 0.000000447 -0.000004739 38 1 0.000000436 0.000001741 0.000001793 39 1 0.000000099 0.000002461 -0.000000596 40 1 0.000000658 -0.000003406 -0.000002071 41 1 0.000000980 0.000002549 -0.000000710 42 1 -0.000000333 -0.000005745 0.000002571 43 1 -0.000000388 -0.000003865 -0.000001035 44 1 -0.000001901 0.000000558 0.000006400 45 1 0.000000196 -0.000001204 -0.000000695 46 1 -0.000000004 0.000003232 -0.000000369 47 1 -0.000000528 0.000000735 0.000000550 48 1 0.000000102 0.000005159 0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007134 RMS 0.000002343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002520 RMS 0.000000598 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= -1.36D-09 DEPred=-9.33D-10 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.89D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00305 0.00389 0.00427 0.00563 Eigenvalues --- 0.00779 0.00915 0.01351 0.01477 0.01591 Eigenvalues --- 0.01753 0.01846 0.01874 0.02099 0.02106 Eigenvalues --- 0.02119 0.02179 0.02185 0.02201 0.02221 Eigenvalues --- 0.02224 0.02228 0.02243 0.02255 0.02260 Eigenvalues --- 0.02283 0.02288 0.02314 0.02320 0.02332 Eigenvalues --- 0.02444 0.02532 0.02670 0.02803 0.03347 Eigenvalues --- 0.04010 0.04854 0.05107 0.05458 0.05670 Eigenvalues --- 0.05757 0.05878 0.05965 0.06323 0.06931 Eigenvalues --- 0.07081 0.07499 0.07927 0.09341 0.12642 Eigenvalues --- 0.15552 0.15707 0.15932 0.15983 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16045 0.16095 0.16158 0.16657 0.16908 Eigenvalues --- 0.18153 0.18500 0.20117 0.21999 0.22368 Eigenvalues --- 0.22451 0.23071 0.23520 0.23705 0.24094 Eigenvalues --- 0.24510 0.24704 0.24977 0.25007 0.25059 Eigenvalues --- 0.25190 0.25489 0.25685 0.26368 0.26975 Eigenvalues --- 0.27651 0.28770 0.29453 0.29750 0.30965 Eigenvalues --- 0.32200 0.32763 0.33650 0.34414 0.34959 Eigenvalues --- 0.34973 0.35014 0.35224 0.35244 0.35846 Eigenvalues --- 0.35928 0.35937 0.35952 0.36032 0.36048 Eigenvalues --- 0.36140 0.36212 0.36392 0.36489 0.36533 Eigenvalues --- 0.37422 0.40091 0.41537 0.42165 0.42890 Eigenvalues --- 0.43471 0.44836 0.45479 0.46020 0.46759 Eigenvalues --- 0.46994 0.47348 0.48032 0.48223 0.48401 Eigenvalues --- 0.48874 0.49063 0.50397 0.52292 0.53020 Eigenvalues --- 0.53459 0.54755 0.55711 0.58575 0.61309 Eigenvalues --- 0.65323 0.67366 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.47554911D-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= 1.50507051D-03 Quartic linear search produced a step of 0.39179. Iteration 1 RMS(Cart)= 0.00014281 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 3.29818 0.00000 0.00000 0.00001 0.00001 3.29819 R2 3.23535 -0.00000 -0.00000 -0.00001 -0.00001 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65366 -0.00000 -0.00000 -0.00000 -0.00001 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55076 -0.00000 0.00000 -0.00000 -0.00000 2.55076 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49560 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00001 0.00001 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83387 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05742 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05186 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62570 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63061 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 -0.00000 -0.00000 -0.00000 2.69760 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86690 0.00000 0.00000 0.00001 0.00001 1.86691 A3 2.09221 -0.00000 -0.00000 -0.00001 -0.00002 2.09219 A4 1.91158 0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27006 A6 1.95566 -0.00000 -0.00000 0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87176 -0.00000 -0.00000 -0.00000 -0.00001 1.87175 A10 1.89741 0.00000 -0.00000 0.00001 0.00001 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 -0.00000 -0.00000 -0.00000 -0.00000 1.93656 A16 1.94626 0.00000 -0.00000 0.00000 -0.00000 1.94626 A17 1.85429 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00001 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90308 -0.00000 -0.00000 -0.00000 -0.00001 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88736 0.00000 0.00000 0.00001 0.00001 1.88737 A25 1.95344 0.00000 0.00000 -0.00000 -0.00000 1.95344 A26 1.90819 -0.00000 -0.00000 -0.00000 -0.00001 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91229 0.00000 0.00000 0.00000 0.00001 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11891 -0.00000 0.00000 -0.00000 0.00000 2.11891 A38 2.17768 0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16023 0.00000 0.00000 0.00000 0.00000 2.16023 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99940 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11440 -0.00000 0.00000 0.00000 0.00000 2.11440 A50 2.12401 0.00000 -0.00000 -0.00000 -0.00000 2.12400 A51 2.06830 -0.00000 -0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14046 -0.00000 -0.00000 -0.00001 -0.00001 2.14045 A56 2.21507 0.00000 0.00000 0.00000 0.00001 2.21508 A57 1.92468 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000926 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-6.498790D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733170 -1.597475 2.605448 2 9 0 -3.552167 -0.913996 1.746004 3 9 0 -6.931311 -0.946103 -1.482499 4 8 0 -0.781808 0.289082 -1.229499 5 7 0 -2.155236 1.985553 0.791968 6 7 0 1.555516 -1.055274 0.244779 7 7 0 -1.943787 2.720242 -0.320460 8 7 0 -3.759436 3.468062 0.783487 9 7 0 8.629730 0.828802 -1.738226 10 6 0 -1.498910 -0.196764 -0.124217 11 6 0 -0.868867 -1.561580 0.269888 12 6 0 -1.356796 0.807913 1.038721 13 6 0 -2.968065 -0.400409 -0.484629 14 6 0 -0.773339 -2.488028 -0.938979 15 6 0 0.484317 -1.383640 0.891240 16 6 0 -3.928506 -0.752095 0.455831 17 6 0 -3.410435 -0.241606 -1.794946 18 6 0 2.646513 -0.947086 1.074616 19 6 0 -5.262383 -0.941172 0.156367 20 6 0 -4.740135 -0.422397 -2.148857 21 6 0 -3.247764 2.435252 1.424843 22 6 0 2.385718 -1.203504 2.393194 23 6 0 -5.644101 -0.769052 -1.162253 24 6 0 3.939998 -0.573320 0.493306 25 6 0 -2.930701 3.596631 -0.276225 26 6 0 5.115857 -0.571125 1.249862 27 6 0 4.002945 -0.207898 -0.854821 28 6 0 6.321916 -0.210243 0.681452 29 6 0 5.204911 0.153811 -1.433346 30 6 0 6.373555 0.155545 -0.667325 31 6 0 7.618461 0.527200 -1.258823 32 1 0 -1.530377 -1.997897 1.019761 33 1 0 -0.309708 1.097400 1.110486 34 1 0 -1.677421 0.381429 1.984382 35 1 0 -0.088058 -2.064758 -1.668709 36 1 0 -1.750505 -2.615780 -1.401901 37 1 0 -0.402083 -3.465039 -0.634768 38 1 0 -1.000111 1.231767 -1.316956 39 1 0 -2.680080 0.024060 -2.544483 40 1 0 -5.973709 -1.208618 0.922102 41 1 0 -5.077631 -0.298416 -3.166805 42 1 0 -3.619382 1.987908 2.331564 43 1 0 3.059511 -1.180894 3.232057 44 1 0 -3.047941 4.353546 -1.033214 45 1 0 5.093719 -0.861553 2.290909 46 1 0 3.092430 -0.211731 -1.435436 47 1 0 7.227108 -0.212506 1.271177 48 1 0 5.246973 0.436573 -2.475287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423789 0.000000 3 F 8.710905 4.673636 0.000000 4 O 4.534433 4.239800 6.277425 0.000000 5 N 4.946685 3.356931 6.048032 2.975004 0.000000 6 N 2.557927 5.325604 8.661503 3.073088 4.828636 7 N 5.862570 4.479379 6.298238 2.843780 1.349805 8 N 7.011613 4.491305 5.889001 4.798363 2.184344 9 N 9.333272 12.789676 15.664024 9.440718 11.138018 10 C 3.794107 2.868452 5.649550 1.404254 2.456149 11 C 2.832429 3.130237 6.340575 2.383420 3.809130 12 C 3.550843 2.878345 6.364616 2.396794 1.444033 13 C 4.967966 2.362344 4.123207 2.410383 2.825458 14 C 3.952925 4.172361 6.371308 2.792278 4.991869 15 C 1.745326 4.152636 7.798564 2.983053 4.281186 16 C 5.202571 1.353658 3.579329 3.718345 3.279054 17 C 6.194458 3.607009 3.604234 2.740627 3.637016 18 C 2.535218 6.235021 9.913301 4.311664 5.633565 19 C 6.509638 2.335063 2.339065 4.848680 4.315561 20 C 7.344474 4.101570 2.349373 4.125502 4.596562 21 C 5.788312 3.378353 5.784005 4.210999 1.340289 22 C 1.712069 5.980063 10.094269 5.038347 5.775316 23 C 7.453284 3.585409 1.338213 4.976551 4.855822 24 C 3.974139 7.603805 11.055683 5.099731 6.617319 25 C 6.979021 4.982106 6.172228 4.057876 2.082776 26 C 4.700952 8.688979 12.358829 6.455203 7.721079 27 C 4.959416 8.021383 10.977106 4.825063 6.741390 28 C 6.071265 9.956207 13.448873 7.373192 8.757617 29 C 6.274976 9.377361 12.186062 5.991717 7.904371 30 C 6.752634 10.270737 13.375261 7.178656 8.844136 31 C 8.176433 11.657142 14.625885 8.403695 10.092457 32 H 2.792559 2.406223 6.044639 3.293904 4.038591 33 H 3.253438 3.868221 7.398993 2.520276 2.072739 34 H 3.180053 2.291206 6.433114 3.337616 2.055085 35 H 4.377349 4.998457 6.936582 2.492941 5.170414 36 H 4.823322 4.006415 5.443810 3.066972 5.113623 37 H 3.908400 4.700950 7.049433 3.819859 5.900685 38 H 5.137522 4.527583 6.320573 0.971576 2.519935 39 H 6.387601 4.477584 4.487983 2.324404 3.905742 40 H 6.925828 2.574778 2.601541 5.816212 4.980000 41 H 8.292881 5.180895 2.586990 4.748936 5.424831 42 H 5.645768 2.961156 5.841607 4.859939 2.124637 43 H 2.445003 6.781879 11.049827 6.068117 6.570693 44 H 7.934187 5.977064 6.585491 4.657655 3.120193 45 H 4.433384 8.663199 12.603455 6.945434 7.930964 46 H 4.880075 7.400365 10.050716 3.911898 6.109614 47 H 6.772713 10.812507 14.442358 8.405220 9.648289 48 H 7.094056 9.852319 12.296667 6.157917 8.238143 6 7 8 9 10 6 N 0.000000 7 N 5.178720 0.000000 8 N 6.999963 2.252668 0.000000 9 N 7.584626 10.834522 12.915732 0.000000 10 C 3.194169 2.957254 4.400551 10.307577 0.000000 11 C 2.476814 4.453983 5.823784 9.998489 1.554026 12 C 3.547304 2.418457 3.593635 10.365451 1.543372 13 C 4.628571 3.288550 4.147222 11.729932 1.526364 14 C 2.979535 5.373881 6.881764 10.002892 2.537752 15 C 1.293523 4.919934 6.446708 8.840630 2.524483 16 C 5.496449 4.074170 4.236233 12.846104 2.558864 17 C 5.429843 3.619076 4.531198 12.087785 2.539148 18 C 1.374994 6.038741 7.785529 6.845783 4.380036 19 C 6.819426 4.964513 4.700369 14.131988 3.846635 20 C 6.765001 4.586805 4.969515 13.434559 3.828265 21 C 6.053744 2.197193 1.319030 12.395989 3.519316 22 C 2.308007 6.442384 7.885277 7.758000 4.737216 23 C 7.341399 5.155202 5.029016 14.374530 4.311339 24 C 2.445364 6.791811 8.700474 5.379522 5.486789 25 C 6.483657 1.320611 1.351414 11.976723 4.057459 26 C 3.731035 7.945916 9.762344 4.820349 6.766342 27 C 2.813730 6.650050 8.743643 4.823100 5.550163 28 C 4.860384 8.826858 10.731915 3.501494 7.862227 29 C 4.194768 7.676521 9.811122 3.503990 6.839440 30 C 5.050893 8.710693 10.758956 2.586586 7.899038 31 C 6.443939 9.855280 11.927960 1.159075 9.216176 32 H 3.318413 4.922189 5.907727 10.900664 2.133954 33 H 2.976997 2.711354 4.198522 9.386205 2.147918 34 H 3.942361 3.294434 3.912063 10.967922 2.193710 35 H 2.716952 5.306386 7.078444 9.185714 2.804525 36 H 4.009552 5.447936 6.769406 10.942008 2.747256 37 H 3.226881 6.382268 7.832698 10.061229 3.485013 38 H 3.768395 2.024620 4.126348 9.647470 1.926688 39 H 5.185095 3.571806 4.909332 11.367033 2.702149 40 H 7.561184 5.763694 5.176249 14.982952 4.705578 41 H 7.497358 5.199515 5.615051 13.827624 4.698395 42 H 6.355721 3.221360 2.146395 12.959454 3.911528 43 H 3.346881 7.271330 8.608503 7.731101 5.745632 44 H 7.216676 2.096391 2.142595 12.218382 4.891941 45 H 4.091828 8.317151 9.969766 5.620908 7.052484 46 H 2.428331 5.933222 8.087803 5.642347 4.774926 47 H 5.825007 9.759080 11.596920 3.479680 8.836898 48 H 4.821952 7.846366 10.046140 3.484271 7.171860 11 12 13 14 15 11 C 0.000000 12 C 2.538440 0.000000 13 C 2.514805 2.525238 0.000000 14 C 1.526037 3.887795 3.062909 0.000000 15 C 1.499616 2.866069 3.844307 2.480135 0.000000 16 C 3.170367 3.063834 1.389458 3.861869 4.478999 17 C 3.530642 3.653572 1.392062 3.568384 4.867126 18 C 3.658290 4.371246 5.852657 4.257282 2.213436 19 C 4.438556 4.369377 2.442784 4.872788 5.810368 20 C 4.704761 4.808461 2.431125 4.633153 6.120545 21 C 4.792467 2.524496 3.430057 5.995759 5.366292 22 C 3.902432 4.459462 6.131054 4.767916 2.429741 23 C 5.047969 5.070709 2.785002 5.170015 6.492461 24 C 4.914444 5.501028 6.979083 5.285177 3.571653 25 C 5.581804 3.461678 4.002644 6.489726 6.150481 26 C 6.144776 6.621296 8.269668 6.568726 4.715926 27 C 5.179959 5.774444 6.983487 5.293294 4.100224 28 C 7.328224 7.754154 9.364810 7.626057 5.958057 29 C 6.537152 7.042370 8.246501 6.554631 5.481922 30 C 7.501971 7.943205 9.359933 7.624983 6.283418 31 C 8.873257 9.268913 10.655251 8.922791 7.692210 32 H 1.090999 2.811238 2.623377 2.156385 2.110170 33 H 2.844194 1.088736 3.443064 4.155786 2.614211 34 H 2.714505 1.085801 2.893623 4.194900 2.997255 35 H 2.149653 4.146337 3.530799 1.086864 2.710142 36 H 2.164140 4.222951 2.689184 1.088794 3.430902 37 H 2.158575 4.687234 3.999845 1.088543 2.728851 38 H 3.215289 2.419937 2.688794 3.745820 3.730953 39 H 3.703435 3.899341 2.122759 3.538911 4.878444 40 H 5.158428 5.039432 3.415551 5.669600 6.460471 41 H 5.578542 5.723201 3.413903 5.318321 6.969985 42 H 4.941124 2.860616 3.749563 6.231406 5.502927 43 H 4.934726 5.316939 7.124226 5.813508 3.485995 44 H 6.437014 4.441216 4.786169 7.210398 7.006830 45 H 6.334587 6.779693 8.538655 6.892022 4.845435 46 H 4.519081 5.191988 6.137527 4.513553 3.686332 47 H 8.268458 8.647468 10.346967 8.606389 6.854279 48 H 6.995148 7.489720 8.494122 6.867146 6.109793 16 17 18 19 20 16 C 0.000000 17 C 2.365373 0.000000 18 C 6.606950 6.739340 0.000000 19 C 1.380093 2.779699 7.962025 0.000000 20 C 2.748061 1.387819 8.076425 2.419903 0.000000 21 C 3.400233 4.190355 6.804805 4.131339 4.812968 22 C 6.620164 7.215341 1.368360 7.972808 8.486350 23 C 2.358336 2.380706 8.588921 1.383508 1.382285 24 C 7.870624 7.705517 1.466536 9.215892 9.074608 25 C 4.521387 4.155566 7.319526 5.120110 4.788882 26 C 9.080954 9.059640 2.503941 10.442247 10.426600 27 C 8.057410 7.472828 2.471646 9.349144 8.840926 28 C 10.267213 10.042519 3.769099 11.619206 11.420360 29 C 9.370643 8.631993 3.747967 10.643798 9.987388 30 C 10.402776 9.856760 4.259226 11.716498 11.226890 31 C 11.743469 11.068650 5.686715 13.041281 12.426937 32 H 2.760627 3.813365 4.307391 3.973662 4.777540 33 H 4.116419 4.455219 3.594503 5.440139 5.706294 34 H 2.947665 4.204144 4.614004 4.235902 5.206728 35 H 4.581025 3.791834 4.031489 5.600624 4.956784 36 H 3.415871 2.923449 5.315209 4.191157 3.782428 37 H 4.580952 4.559245 4.307670 5.533382 5.510792 38 H 3.956511 2.865129 4.874924 5.005927 4.173259 39 H 3.341087 1.079724 6.512572 3.859346 2.144684 40 H 2.146783 3.858475 8.625537 1.078824 3.401564 41 H 3.827506 2.159808 8.835883 3.389800 1.079580 42 H 3.334900 4.694942 7.032463 4.001305 5.209591 43 H 7.531512 8.247012 2.209023 8.875317 9.506000 44 H 5.390754 4.671944 8.060177 5.861134 5.188238 45 H 9.207607 9.455113 2.734136 10.574093 10.798567 46 H 7.291256 6.512863 2.653291 8.536323 7.867809 47 H 11.198377 11.070649 4.643285 12.560300 12.448116 48 H 9.705348 8.710539 4.612886 10.921096 10.029292 21 22 23 24 25 21 C 0.000000 22 C 6.776014 0.000000 23 C 4.764773 8.792494 0.000000 24 C 7.847496 2.534263 9.728008 0.000000 25 C 2.083977 7.644044 5.216011 8.073858 0.000000 26 C 8.889267 3.026676 11.028788 1.398222 9.189463 27 C 8.047104 3.762479 9.668242 1.398193 7.929985 28 C 9.956408 4.405710 12.120111 2.416766 10.050889 29 C 9.209882 4.942930 10.891567 2.416757 8.909553 30 C 10.106632 5.207363 12.063328 2.792939 9.927901 31 C 11.354187 6.611668 13.326107 4.220449 11.030491 32 H 4.771407 4.225302 4.816013 5.677286 5.910942 33 H 3.243585 3.768928 6.091366 4.607843 3.877981 34 H 2.645232 4.380438 5.192251 5.889843 4.125358 35 H 6.309033 4.833258 5.727562 4.808735 6.486213 36 H 5.978729 5.788403 4.316008 6.336031 6.422933 37 H 6.866829 4.696268 5.918221 5.337440 7.509304 38 H 3.744033 5.582078 5.059036 5.562380 3.225350 39 H 4.678853 7.179824 3.365265 7.308246 4.239230 40 H 4.578353 8.487883 2.155550 9.943292 5.812598 41 H 5.648415 9.350634 2.135559 9.735996 5.304352 42 H 1.077200 6.800745 4.889486 8.190440 3.140515 43 H 7.491612 1.076197 9.758711 2.940265 8.427066 44 H 3.124392 8.493864 5.744363 8.685365 1.076893 45 H 9.011067 2.731420 11.279790 2.155348 9.531889 46 H 7.442162 4.017643 8.758550 2.137560 7.219799 47 H 10.805423 5.067549 13.111039 3.397110 10.958333 48 H 9.558571 5.880368 11.035990 3.397148 9.038595 26 27 28 29 30 26 C 0.000000 27 C 2.408360 0.000000 28 C 1.381269 2.781685 0.000000 29 C 2.780839 1.382117 2.419216 0.000000 30 C 2.405298 2.405627 1.398452 1.397326 0.000000 31 C 3.709831 3.711542 2.447349 2.448489 1.427511 32 H 6.801547 6.110303 8.060314 7.484096 8.363953 33 H 5.678041 4.915812 6.772919 6.145931 6.979521 34 H 6.898950 6.377691 8.126321 7.687599 8.479434 35 H 6.150587 4.565813 7.074620 5.743950 6.905430 36 H 7.639332 6.260941 8.677036 7.486618 8.615115 37 H 6.509549 5.482851 7.585400 6.721026 7.682380 38 H 6.873430 5.226545 7.725614 6.299035 7.480056 39 H 8.690680 6.897215 9.565432 7.963953 9.247125 40 H 11.112709 10.182952 12.338439 11.505038 12.523664 41 H 11.112538 9.370716 12.031896 10.437436 11.729584 42 H 9.166413 8.548361 10.314269 9.767631 10.592907 43 H 2.920526 4.305735 4.253356 5.305672 5.289058 44 H 9.803694 8.399618 10.562314 9.268627 10.320934 45 H 1.081027 3.393033 2.126741 3.861788 3.379885 46 H 3.381456 1.079892 3.861450 2.143876 3.389789 47 H 2.141598 3.862009 1.080348 3.396750 2.149838 48 H 3.861266 2.142162 3.396892 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760599 0.000000 33 H 8.294252 3.328532 0.000000 34 H 9.846474 2.571636 1.773964 0.000000 35 H 8.141049 3.051660 4.215720 4.674931 0.000000 36 H 9.883133 2.508921 4.709107 4.522778 1.771593 37 H 8.980899 2.482543 4.885724 4.825117 1.768738 38 H 8.647519 4.021463 2.527289 3.475724 3.438408 39 H 10.390669 4.256051 4.486594 4.652274 3.442197 40 H 13.875034 4.513945 6.118343 4.702635 6.487385 41 H 12.865177 5.744440 6.555655 6.209537 5.500918 42 H 11.887542 4.687368 3.638403 2.544115 6.700488 43 H 6.623414 5.160312 4.587300 5.141602 5.891172 44 H 11.334194 6.845330 4.764017 5.173193 7.096435 45 H 4.572041 6.840010 5.867530 6.891103 6.631522 46 H 4.589354 5.530707 4.446356 5.899023 3.688309 47 H 2.664812 8.941161 7.651488 8.952768 8.098482 48 H 2.666824 8.004653 6.646139 8.236438 5.947250 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920960 4.783619 0.000000 39 H 3.022972 4.583677 2.405758 0.000000 40 H 5.021608 6.209533 5.975411 4.938086 0.000000 41 H 4.422084 6.188656 4.731761 2.497905 4.283758 42 H 6.214934 6.991765 4.554561 5.339927 4.212745 43 H 6.831451 5.670299 6.557056 8.231842 9.323933 44 H 7.098646 8.263752 3.744278 4.600402 6.581872 45 H 7.972299 6.748449 7.384677 9.197677 11.157152 46 H 5.406902 4.841147 4.341269 5.882810 9.420543 47 H 9.670502 8.509768 8.744798 10.619209 13.242948 48 H 7.709327 7.107878 6.403134 7.938080 11.838606 41 42 43 44 45 41 H 0.000000 42 H 6.130729 0.000000 43 H 10.389287 7.447134 0.000000 44 H 5.505688 4.152652 9.280277 0.000000 45 H 11.556821 9.167290 2.264009 10.224171 0.000000 46 H 8.351949 8.004818 4.767163 7.662094 4.279378 47 H 13.080889 11.118119 4.706558 11.477617 2.452033 48 H 10.373806 10.204151 6.322575 9.285895 4.942190 46 47 48 46 H 0.000000 47 H 4.941793 0.000000 48 H 2.478638 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890113 0.0625096 0.0605449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7357504046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6959145020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000001 -0.000007 0.000000 Rot= 1.000000 -0.000000 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 -0.000005001 -0.000001200 2 9 -0.000000137 -0.000003847 -0.000000855 3 9 -0.000000912 -0.000000546 -0.000002732 4 8 -0.000001393 0.000001604 0.000000510 5 7 -0.000002971 -0.000003128 0.000003860 6 7 -0.000000192 -0.000001618 -0.000000196 7 7 -0.000001348 0.000000912 0.000003076 8 7 -0.000003435 -0.000003482 0.000003506 9 7 -0.000001059 0.000004412 0.000002397 10 6 0.000000534 -0.000000262 0.000000530 11 6 0.000000865 -0.000000866 -0.000002411 12 6 -0.000000849 -0.000003168 -0.000000061 13 6 -0.000000268 -0.000000558 -0.000000342 14 6 0.000000826 0.000001736 -0.000002903 15 6 0.000001299 0.000001235 -0.000003552 16 6 0.000002314 -0.000001207 -0.000002268 17 6 0.000000326 0.000001533 -0.000000239 18 6 0.000001205 -0.000000476 -0.000000888 19 6 -0.000002456 -0.000002341 -0.000003532 20 6 0.000000445 0.000001384 -0.000001626 21 6 0.000001839 -0.000001532 0.000003160 22 6 -0.000001149 -0.000001660 -0.000001316 23 6 0.000002610 -0.000000405 0.000001355 24 6 -0.000000640 0.000000512 -0.000001151 25 6 0.000000811 -0.000000199 0.000005091 26 6 0.000000124 0.000000355 -0.000000626 27 6 -0.000000101 0.000002319 0.000001645 28 6 -0.000000731 0.000001183 -0.000000140 29 6 0.000000581 0.000003853 0.000001100 30 6 -0.000000627 0.000002272 0.000001451 31 6 0.000001824 0.000006728 0.000001109 32 1 0.000000573 -0.000002356 -0.000002475 33 1 -0.000000451 -0.000001506 0.000001631 34 1 -0.000000097 -0.000003002 0.000000878 35 1 0.000000793 0.000002397 -0.000002684 36 1 0.000000860 0.000001307 -0.000003871 37 1 0.000001305 0.000000606 -0.000004870 38 1 0.000000068 0.000001134 0.000002269 39 1 0.000000311 0.000002553 -0.000000343 40 1 0.000000953 -0.000003458 -0.000001856 41 1 0.000000412 0.000002675 -0.000000630 42 1 -0.000001036 -0.000005331 0.000002475 43 1 0.000000024 -0.000003226 -0.000001175 44 1 -0.000002140 0.000000619 0.000006141 45 1 0.000000125 -0.000001437 -0.000000183 46 1 0.000000045 0.000003169 -0.000000058 47 1 0.000000037 0.000000754 0.000000737 48 1 0.000000056 0.000005359 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000002137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001671 RMS 0.000000449 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= -5.93D-10 DEPred=-6.50D-10 R= 9.12D-01 Trust test= 9.12D-01 RLast= 5.07D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00298 0.00377 0.00408 0.00564 Eigenvalues --- 0.00780 0.00914 0.01374 0.01518 0.01597 Eigenvalues --- 0.01759 0.01846 0.01894 0.02102 0.02116 Eigenvalues --- 0.02153 0.02180 0.02189 0.02219 0.02222 Eigenvalues --- 0.02228 0.02235 0.02254 0.02257 0.02265 Eigenvalues --- 0.02288 0.02290 0.02314 0.02322 0.02337 Eigenvalues --- 0.02449 0.02532 0.02647 0.03156 0.03557 Eigenvalues --- 0.04010 0.04861 0.05107 0.05473 0.05676 Eigenvalues --- 0.05762 0.05894 0.06008 0.06363 0.06843 Eigenvalues --- 0.07221 0.07539 0.07937 0.09257 0.12581 Eigenvalues --- 0.15117 0.15700 0.15957 0.15985 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16011 Eigenvalues --- 0.16043 0.16108 0.16284 0.16619 0.16913 Eigenvalues --- 0.18250 0.18583 0.20078 0.21933 0.22306 Eigenvalues --- 0.22443 0.23066 0.23485 0.23732 0.24089 Eigenvalues --- 0.24413 0.24693 0.24973 0.25036 0.25121 Eigenvalues --- 0.25190 0.25603 0.25735 0.26381 0.27011 Eigenvalues --- 0.27629 0.28924 0.29568 0.29862 0.31019 Eigenvalues --- 0.32195 0.32657 0.33490 0.34322 0.34959 Eigenvalues --- 0.34977 0.35009 0.35233 0.35255 0.35867 Eigenvalues --- 0.35927 0.35941 0.35954 0.36032 0.36047 Eigenvalues --- 0.36132 0.36182 0.36386 0.36488 0.36550 Eigenvalues --- 0.37311 0.40060 0.41665 0.42167 0.42885 Eigenvalues --- 0.43347 0.44334 0.45300 0.46013 0.46513 Eigenvalues --- 0.46954 0.47337 0.48032 0.48201 0.48327 Eigenvalues --- 0.48768 0.49011 0.50044 0.52123 0.53230 Eigenvalues --- 0.53471 0.54954 0.55732 0.58567 0.61360 Eigenvalues --- 0.65868 0.67517 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.11089495D-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= 1.26198349D-03 Quartic linear search produced a step of -0.02391. Iteration 1 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29819 0.00000 -0.00000 0.00000 0.00000 3.29819 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55076 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55381 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93669 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 0.00000 2.61022 R44 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69760 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 -0.00000 0.00000 0.00000 1.86691 A3 2.09219 0.00000 0.00000 -0.00001 -0.00000 2.09219 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27006 -0.00000 -0.00000 -0.00000 -0.00000 2.27006 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92121 0.00000 -0.00000 0.00001 0.00001 1.92121 A13 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00001 -0.00001 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 -0.00000 0.00000 0.00000 1.88737 A25 1.95344 0.00000 0.00000 0.00000 0.00000 1.95344 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 -0.00000 0.00000 0.00000 2.14037 A28 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 -0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11891 A38 2.17768 0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16023 0.00000 -0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 -0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11440 -0.00000 -0.00000 -0.00000 -0.00000 2.11440 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12353 A53 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 -0.00000 0.00000 0.00000 1.92765 A55 2.14045 -0.00000 0.00000 -0.00001 -0.00001 2.14044 A56 2.21508 0.00000 -0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08451 -0.00000 -0.00000 -0.00000 -0.00000 2.08451 A62 2.13062 0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12664 0.00000 -0.00000 0.00000 0.00000 2.12664 A64 2.08117 0.00000 -0.00000 0.00000 0.00000 2.08117 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15474 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10835 0.00000 -0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 -0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 -0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 -0.00000 0.00000 0.00000 2.08988 A78 2.09230 0.00000 0.00000 -0.00000 -0.00000 2.09230 A79 2.10135 -0.00000 -0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 -0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 -0.00000 0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14161 0.00000 0.00000 0.00001 0.00001 3.14162 D1 0.00540 0.00000 0.00000 0.00004 0.00004 0.00544 D2 -3.12630 0.00000 0.00000 0.00002 0.00002 -3.12628 D3 -0.00511 -0.00000 -0.00000 -0.00003 -0.00003 -0.00514 D4 3.13455 -0.00000 -0.00000 -0.00001 -0.00001 3.13454 D5 -2.86817 -0.00000 -0.00000 0.00003 0.00003 -2.86813 D6 -0.79142 0.00000 -0.00000 0.00004 0.00004 -0.79138 D7 1.33319 0.00000 -0.00000 0.00003 0.00003 1.33322 D8 3.02528 -0.00000 0.00000 -0.00004 -0.00004 3.02525 D9 0.01591 -0.00000 -0.00000 0.00000 -0.00000 0.01591 D10 -1.01671 -0.00000 0.00000 -0.00004 -0.00004 -1.01675 D11 1.05607 -0.00000 0.00000 -0.00004 -0.00004 1.05603 D12 3.12600 -0.00000 0.00000 -0.00005 -0.00005 3.12595 D13 1.96181 -0.00000 0.00000 -0.00009 -0.00009 1.96172 D14 -2.24860 -0.00000 0.00000 -0.00009 -0.00009 -2.24868 D15 -0.17867 -0.00000 0.00000 -0.00009 -0.00009 -0.17876 D16 -0.02248 0.00000 0.00000 0.00001 0.00001 -0.02246 D17 3.12317 -0.00000 0.00000 -0.00000 -0.00000 3.12316 D18 -3.01414 0.00000 -0.00000 0.00006 0.00006 -3.01408 D19 0.13150 -0.00000 -0.00000 0.00004 0.00004 0.13154 D20 -0.00405 -0.00000 -0.00000 -0.00003 -0.00003 -0.00408 D21 3.12726 -0.00000 0.00000 -0.00001 -0.00001 3.12725 D22 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00001 0.00001 -3.13590 D24 -0.00473 -0.00000 0.00000 -0.00001 -0.00001 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01807 -0.00000 -0.00000 -0.00002 -0.00002 0.01805 D27 -3.12779 0.00000 0.00000 -0.00000 -0.00000 -3.12779 D28 -0.00816 0.00000 0.00000 0.00002 0.00002 -0.00813 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90421 0.00000 0.00000 -0.00000 -0.00000 -0.90422 D31 1.24495 0.00000 0.00000 -0.00000 -0.00000 1.24494 D32 -2.98756 0.00000 0.00000 -0.00000 0.00000 -2.98756 D33 -2.96556 -0.00000 0.00000 -0.00000 -0.00000 -2.96557 D34 -0.81640 -0.00000 0.00000 -0.00001 -0.00001 -0.81641 D35 1.23428 -0.00000 0.00000 -0.00000 -0.00000 1.23427 D36 1.19049 -0.00000 0.00000 -0.00001 -0.00001 1.19048 D37 -2.94354 -0.00000 0.00000 -0.00001 -0.00001 -2.94354 D38 -0.89286 -0.00000 0.00000 -0.00000 -0.00000 -0.89286 D39 1.28856 -0.00000 0.00000 -0.00001 -0.00001 1.28856 D40 -0.79373 -0.00000 -0.00000 -0.00000 -0.00000 -0.79373 D41 -2.89662 -0.00000 -0.00000 -0.00000 -0.00000 -2.89662 D42 -2.94917 0.00000 0.00000 -0.00000 -0.00000 -2.94917 D43 1.25173 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85116 -0.00000 0.00000 -0.00000 -0.00000 -0.85116 D45 -0.83502 0.00000 0.00000 -0.00000 0.00000 -0.83502 D46 -2.91732 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26299 D48 -3.03219 0.00000 0.00000 -0.00002 -0.00002 -3.03221 D49 0.11201 0.00000 0.00000 -0.00002 -0.00002 0.11198 D50 1.19255 0.00000 0.00000 -0.00002 -0.00002 1.19254 D51 -1.94644 0.00000 0.00000 -0.00002 -0.00002 -1.94646 D52 -0.92808 -0.00000 0.00000 -0.00003 -0.00003 -0.92811 D53 2.21611 -0.00000 0.00000 -0.00003 -0.00003 2.21609 D54 1.12871 0.00000 -0.00000 -0.00000 -0.00000 1.12871 D55 -0.96954 0.00000 -0.00000 -0.00000 -0.00000 -0.96954 D56 -3.06607 0.00000 -0.00000 -0.00000 -0.00000 -3.06607 D57 -1.03452 -0.00000 -0.00000 -0.00000 -0.00000 -1.03452 D58 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D59 1.05389 -0.00000 -0.00000 -0.00000 -0.00000 1.05389 D60 -3.10933 -0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D61 1.07561 0.00000 -0.00000 -0.00000 -0.00000 1.07561 D62 -1.02092 -0.00000 -0.00000 -0.00000 -0.00000 -1.02092 D63 1.85600 0.00000 0.00000 -0.00004 -0.00004 1.85596 D64 -1.27457 -0.00000 0.00000 -0.00006 -0.00006 -1.27463 D65 -2.26960 -0.00000 0.00000 -0.00004 -0.00004 -2.26964 D66 0.88302 -0.00000 0.00000 -0.00007 -0.00006 0.88295 D67 -0.17558 0.00000 0.00000 -0.00004 -0.00004 -0.17562 D68 2.97704 -0.00000 0.00000 -0.00007 -0.00007 2.97697 D69 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D70 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D71 -3.13712 0.00000 -0.00000 0.00001 0.00001 -3.13711 D72 -0.00332 0.00000 -0.00000 0.00000 0.00000 -0.00332 D73 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D74 0.00575 0.00000 -0.00000 0.00000 0.00000 0.00575 D75 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 0.00000 -0.00000 0.00000 0.00000 -3.13339 D77 3.13678 -0.00000 0.00000 -0.00001 -0.00001 3.13677 D78 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D79 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D80 -3.13538 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D83 3.13564 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00663 -0.00000 -0.00000 -0.00000 -0.00000 -0.00664 D85 0.00409 0.00000 0.00000 0.00003 0.00003 0.00412 D86 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D87 3.13942 0.00000 0.00000 0.00002 0.00002 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D89 -3.03077 0.00000 0.00000 -0.00002 -0.00002 -3.03079 D90 0.11121 0.00000 0.00000 -0.00002 -0.00002 0.11120 D91 0.11732 0.00000 0.00000 -0.00002 -0.00001 0.11731 D92 -3.02388 0.00000 0.00000 -0.00002 -0.00001 -3.02389 D93 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 -0.00000 0.00000 0.00000 3.13990 D98 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 -0.00000 0.00000 0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13031 0.00000 -0.00000 0.00000 0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 0.00000 0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.749538D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733180 -1.597408 2.605455 2 9 0 -3.552171 -0.914067 1.745998 3 9 0 -6.931298 -0.946125 -1.482522 4 8 0 -0.781821 0.289137 -1.229467 5 7 0 -2.155281 1.985562 0.792009 6 7 0 1.555538 -1.055276 0.244773 7 7 0 -1.943797 2.720289 -0.320389 8 7 0 -3.759566 3.467978 0.783453 9 7 0 8.629780 0.828665 -1.738264 10 6 0 -1.498916 -0.196735 -0.124194 11 6 0 -0.868852 -1.561550 0.269888 12 6 0 -1.356825 0.807930 1.038755 13 6 0 -2.968066 -0.400396 -0.484616 14 6 0 -0.773314 -2.487974 -0.938995 15 6 0 0.484331 -1.383603 0.891239 16 6 0 -3.928504 -0.752132 0.455827 17 6 0 -3.410434 -0.241551 -1.794928 18 6 0 2.646530 -0.947061 1.074613 19 6 0 -5.262377 -0.941224 0.156351 20 6 0 -4.740129 -0.422351 -2.148851 21 6 0 -3.247871 2.435190 1.424824 22 6 0 2.385723 -1.203419 2.393199 23 6 0 -5.644093 -0.769061 -1.162263 24 6 0 3.940021 -0.573325 0.493298 25 6 0 -2.930759 3.596625 -0.276195 26 6 0 5.115872 -0.571088 1.249866 27 6 0 4.002984 -0.207977 -0.854848 28 6 0 6.321938 -0.210238 0.681449 29 6 0 5.204957 0.153701 -1.433380 30 6 0 6.373592 0.155477 -0.667346 31 6 0 7.618505 0.527100 -1.258851 32 1 0 -1.530353 -1.997892 1.019755 33 1 0 -0.309743 1.097437 1.110532 34 1 0 -1.677446 0.381433 1.984411 35 1 0 -0.088043 -2.064680 -1.668721 36 1 0 -1.750481 -2.615733 -1.401916 37 1 0 -0.402042 -3.464985 -0.634805 38 1 0 -1.000113 1.231827 -1.316894 39 1 0 -2.680082 0.024156 -2.544454 40 1 0 -5.973700 -1.208711 0.922074 41 1 0 -5.077622 -0.298338 -3.166796 42 1 0 -3.619523 1.987798 2.331508 43 1 0 3.059509 -1.180779 3.232067 44 1 0 -3.047993 4.353552 -1.033173 45 1 0 5.093723 -0.861457 2.290930 46 1 0 3.092476 -0.211841 -1.435474 47 1 0 7.227122 -0.212469 1.271186 48 1 0 5.247030 0.436407 -2.475335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423783 0.000000 3 F 8.710910 4.673635 0.000000 4 O 4.534413 4.239802 6.277418 0.000000 5 N 4.946662 3.356969 6.048026 2.974997 0.000000 6 N 2.557928 5.325627 8.661515 3.073121 4.828699 7 N 5.862532 4.479438 6.298278 2.843784 1.349807 8 N 7.011604 4.491305 5.888873 4.798316 2.184345 9 N 9.333274 12.789727 15.664049 9.440774 11.138143 10 C 3.794090 2.868456 5.649550 1.404252 2.456148 11 C 2.832431 3.130229 6.340579 2.383418 3.809135 12 C 3.550819 2.878369 6.364613 2.396791 1.444033 13 C 4.967957 2.362345 4.123208 2.410378 2.825453 14 C 3.952943 4.172339 6.371301 2.792273 4.991866 15 C 1.745329 4.152640 7.798569 2.983051 4.281199 16 C 5.202566 1.353658 3.579330 3.718342 3.279071 17 C 6.194454 3.607010 3.604234 2.740617 3.636988 18 C 2.535218 6.235042 9.913311 4.311678 5.633607 19 C 6.509639 2.335063 2.339065 4.848676 4.315575 20 C 7.344474 4.101570 2.349373 4.125492 4.596536 21 C 5.788307 3.378353 5.783907 4.210962 1.340289 22 C 1.712068 5.980065 10.094271 5.038330 5.775303 23 C 7.453286 3.585407 1.338213 4.976543 4.855815 24 C 3.974139 7.603835 11.055697 5.099761 6.617389 25 C 6.978992 4.982144 6.172205 4.057849 2.082775 26 C 4.700951 8.689002 12.358839 6.455220 7.721124 27 C 4.959418 8.021429 10.977129 4.825124 6.741511 28 C 6.071264 9.956238 13.448887 7.373220 8.757682 29 C 6.274978 9.377412 12.186087 5.991781 7.904503 30 C 6.752635 10.270781 13.375281 7.178704 8.844241 31 C 8.176435 11.657190 14.625909 8.403748 10.092573 32 H 2.792565 2.406211 6.044651 3.293903 4.038602 33 H 3.253409 3.868243 7.398991 2.520278 2.072735 34 H 3.180036 2.291234 6.433117 3.337615 2.055086 35 H 4.377365 4.998439 6.936568 2.492936 5.170408 36 H 4.823337 4.006384 5.443800 3.066970 5.113617 37 H 3.908434 4.700927 7.049430 3.819854 5.900686 38 H 5.137479 4.527600 6.320590 0.971576 2.519920 39 H 6.387596 4.477586 4.487982 2.324392 3.905703 40 H 6.925828 2.574775 2.601544 5.816208 4.980022 41 H 8.292882 5.180894 2.586990 4.748924 5.424796 42 H 5.645775 2.961111 5.841454 4.859891 2.124634 43 H 2.445000 6.781876 11.049825 6.068093 6.570664 44 H 7.934155 5.977106 6.585480 4.657632 3.120193 45 H 4.433382 8.663210 12.603462 6.945436 7.930973 46 H 4.880080 7.400421 10.050743 3.911982 6.109764 47 H 6.772711 10.812532 14.442369 8.405240 9.648338 48 H 7.094058 9.852379 12.296696 6.157997 8.238302 6 7 8 9 10 6 N 0.000000 7 N 5.178768 0.000000 8 N 7.000023 2.252670 0.000000 9 N 7.584628 10.834627 12.915917 0.000000 10 C 3.194200 2.957269 4.400509 10.307626 0.000000 11 C 2.476814 4.453996 5.823755 9.998491 1.554027 12 C 3.547365 2.418456 3.593633 10.365546 1.543371 13 C 4.628592 3.288581 4.147141 11.729973 1.526363 14 C 2.979510 5.373891 6.881706 10.002855 2.537749 15 C 1.293523 4.919937 6.446713 8.840631 2.524485 16 C 5.496467 4.074221 4.236179 12.846145 2.558865 17 C 5.429862 3.619085 4.531064 12.087817 2.539146 18 C 1.374995 6.038758 7.785590 6.845784 4.380052 19 C 6.819442 4.964567 4.700293 14.132024 3.846636 20 C 6.765016 4.586821 4.969363 13.434586 3.828263 21 C 6.053809 2.197194 1.319030 12.396155 3.519280 22 C 2.308006 6.442344 7.885290 7.758003 4.737204 23 C 7.341413 5.155240 5.028892 14.374559 4.311338 24 C 2.445364 6.791856 8.700572 5.379525 5.486816 25 C 6.483706 1.320610 1.351416 11.976866 4.057445 26 C 3.731036 7.945929 9.762427 4.820351 6.766358 27 C 2.813730 6.650158 8.743789 4.823100 5.550215 28 C 4.860386 8.826894 10.732027 3.501495 7.862252 29 C 4.194769 7.676640 9.811292 3.503990 6.839494 30 C 5.050895 8.710776 10.759107 2.586587 7.899079 31 C 6.443941 9.855375 11.928129 1.159075 9.216222 32 H 3.318410 4.922210 5.907703 10.900661 2.133957 33 H 2.977076 2.711331 4.198538 9.386317 2.147921 34 H 3.942418 3.294434 3.912069 10.968010 2.193711 35 H 2.716931 5.306388 7.078385 9.185681 2.804522 36 H 4.009534 5.447953 6.769327 10.941975 2.747254 37 H 3.226836 6.382278 7.832649 10.061156 3.485012 38 H 3.768421 2.024618 4.126306 9.647536 1.926688 39 H 5.185116 3.571794 4.909191 11.367064 2.702148 40 H 7.561197 5.763755 5.176198 14.982988 4.705578 41 H 7.497370 5.199519 5.614880 13.827643 4.698392 42 H 6.355786 3.221360 2.146397 12.959632 3.911475 43 H 3.346881 7.271269 8.608509 7.731105 5.745613 44 H 7.216721 2.096392 2.142594 12.218525 4.891932 45 H 4.091831 8.317126 9.969815 5.620909 7.052487 46 H 2.428332 5.933368 8.087965 5.642346 4.774994 47 H 5.825008 9.759096 11.597020 3.479684 8.836915 48 H 4.821952 7.846522 10.046337 3.484271 7.171925 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525234 0.000000 14 C 1.526037 3.887797 3.062904 0.000000 15 C 1.499615 2.866083 3.844310 2.480134 0.000000 16 C 3.170363 3.063843 1.389457 3.861851 4.479001 17 C 3.530652 3.653557 1.392063 3.568394 4.867132 18 C 3.658291 4.371285 5.852669 4.257273 2.213437 19 C 4.438554 4.369384 2.442785 4.872772 5.810371 20 C 4.704770 4.808448 2.431125 4.633159 6.120550 21 C 4.792446 2.524496 3.429985 5.995716 5.366304 22 C 3.902431 4.459451 6.131046 4.767926 2.429741 23 C 5.047972 5.070705 2.785002 5.170009 6.492465 24 C 4.914444 5.501088 6.979104 5.285156 3.571653 25 C 5.581795 3.461674 4.002625 6.489701 6.150481 26 C 6.144777 6.621334 8.269680 6.568720 4.715927 27 C 5.179959 5.774543 6.983526 5.293250 4.100224 28 C 7.328226 7.754207 9.364830 7.626043 5.958058 29 C 6.537153 7.042474 8.246544 6.554586 5.481922 30 C 7.501973 7.943288 9.359966 7.624953 6.283419 31 C 8.873260 9.269003 10.655289 8.922758 7.692212 32 H 1.090999 2.811247 2.623384 2.156384 2.110170 33 H 2.844204 1.088736 3.443063 4.155795 2.614231 34 H 2.714516 1.085801 2.893622 4.194908 2.997275 35 H 2.149653 4.146339 3.530790 1.086864 2.710143 36 H 2.164140 4.222950 2.689177 1.088794 3.430902 37 H 2.158575 4.687240 3.999843 1.088543 2.728849 38 H 3.215286 2.419920 2.688805 3.745819 3.730938 39 H 3.703450 3.899320 2.122761 3.538934 4.878450 40 H 5.158421 5.039444 3.415550 5.669577 6.460472 41 H 5.578553 5.723183 3.413903 5.318333 6.969991 42 H 4.941087 2.860612 3.749456 6.231342 5.502939 43 H 4.934725 5.316915 7.124212 5.813523 3.485994 44 H 6.437007 4.441213 4.786159 7.210375 7.006827 45 H 6.334591 6.779702 8.538658 6.892032 4.845438 46 H 4.519082 5.192112 6.137578 4.513492 3.686332 47 H 8.268459 8.647507 10.346981 8.606382 6.854280 48 H 6.995148 7.489843 8.494175 6.867087 6.109792 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606963 6.739349 0.000000 19 C 1.380094 2.779699 7.962039 0.000000 20 C 2.748061 1.387818 8.076434 2.419903 0.000000 21 C 3.400182 4.190247 6.804868 4.131274 4.812850 22 C 6.620161 7.215334 1.368360 7.972808 8.486345 23 C 2.358335 2.380706 8.588931 1.383507 1.382286 24 C 7.870646 7.705533 1.466535 9.215911 9.074621 25 C 4.521398 4.155506 7.319557 5.120118 4.788824 26 C 9.080969 9.059650 2.503940 10.442262 10.426608 27 C 8.057448 7.472861 2.471646 9.349176 8.840952 28 C 10.267235 10.042534 3.769099 11.619227 11.420373 29 C 9.370685 8.632028 3.747967 10.643834 9.987416 30 C 10.402810 9.856787 4.259226 11.716528 11.226912 31 C 11.743508 11.068681 5.686716 13.041316 12.426963 32 H 2.760626 3.813381 4.307390 3.973665 4.777557 33 H 4.116428 4.455207 3.594553 5.440146 5.706282 34 H 2.947677 4.204136 4.614044 4.235912 5.206722 35 H 4.581007 3.791835 4.031482 5.600605 4.956781 36 H 3.415845 2.923464 5.315202 4.191133 3.782437 37 H 4.580936 4.559259 4.307649 5.533368 5.510804 38 H 3.956526 2.865136 4.874923 5.005946 4.173269 39 H 3.341087 1.079724 6.512581 3.859347 2.144683 40 H 2.146783 3.858475 8.625549 1.078824 3.401564 41 H 3.827505 2.159806 8.835889 3.389800 1.079580 42 H 3.334797 4.694804 7.032539 4.001181 5.209433 43 H 7.531505 8.246999 2.209023 8.875314 9.505990 44 H 5.390773 4.671895 8.060202 5.861153 5.188190 45 H 9.207613 9.455115 2.734137 10.574101 10.798570 46 H 7.291303 6.512905 2.653292 8.536363 7.867842 47 H 11.198395 11.070660 4.643284 12.560316 12.448125 48 H 9.705398 8.710583 4.612886 10.921139 10.029327 21 22 23 24 25 21 C 0.000000 22 C 6.776032 0.000000 23 C 4.764674 8.792492 0.000000 24 C 7.847592 2.534263 9.728023 0.000000 25 C 2.083976 7.644022 5.215987 8.073923 0.000000 26 C 8.889348 3.026676 11.028798 1.398222 9.189503 27 C 8.047244 3.762479 9.668268 1.398192 7.930109 28 C 9.956513 4.405711 12.120126 2.416767 10.050955 29 C 9.210039 4.942931 10.891596 2.416758 8.909695 30 C 10.106771 5.207364 12.063352 2.792941 9.928014 31 C 11.354341 6.611670 13.326135 4.220451 11.030620 32 H 4.771390 4.225304 4.816023 5.677283 5.910943 33 H 3.243603 3.768913 6.091363 4.607919 3.877973 34 H 2.645239 4.380435 5.192252 5.889900 4.125360 35 H 6.308991 4.833269 5.727549 4.808718 6.486181 36 H 5.978667 5.788412 4.315998 6.336014 6.422904 37 H 6.866795 4.696288 5.918219 5.337398 7.509284 38 H 3.743997 5.582034 5.059052 5.562401 3.225324 39 H 4.678743 7.179815 3.365265 7.308261 4.239148 40 H 4.578309 8.487885 2.155550 9.943311 5.812624 41 H 5.648286 9.350628 2.135561 9.736005 5.304275 42 H 1.077200 6.800783 4.889335 8.190548 3.140515 43 H 7.491622 1.076197 9.758705 2.940265 8.427028 44 H 3.124391 8.493834 5.744351 8.685423 1.076893 45 H 9.011116 2.731421 11.279794 2.155349 9.531891 46 H 7.442317 4.017645 8.758583 2.137561 7.219952 47 H 10.805517 5.067548 13.111050 3.397111 10.958382 48 H 9.558751 5.880369 11.036025 3.397148 9.038773 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381270 2.781683 0.000000 29 C 2.780839 1.382118 2.419215 0.000000 30 C 2.405298 2.405627 1.398451 1.397326 0.000000 31 C 3.709832 3.711543 2.447350 2.448490 1.427512 32 H 6.801546 6.110299 8.060313 7.484092 8.363951 33 H 5.678088 4.915937 6.772984 6.146059 6.979621 34 H 6.898987 6.377781 8.126373 7.687694 8.479511 35 H 6.150585 4.565768 7.074611 5.743906 6.905402 36 H 7.639327 6.260905 8.677025 7.486579 8.615089 37 H 6.509531 5.482771 7.585368 6.720941 7.682319 38 H 6.873430 5.226615 7.725630 6.299113 7.480106 39 H 8.690689 6.897247 9.565446 7.963988 9.247150 40 H 11.112723 10.182983 12.338458 11.505073 12.523693 41 H 11.112543 9.370735 12.031905 10.437457 11.729600 42 H 9.166514 8.548503 10.314393 9.767791 10.593058 43 H 2.920527 4.305736 4.253357 5.305675 5.289060 44 H 9.803726 8.399740 10.562373 9.268770 10.321043 45 H 1.081027 3.393032 2.126741 3.861788 3.379884 46 H 3.381455 1.079892 3.861449 2.143875 3.389788 47 H 2.141598 3.862008 1.080348 3.396750 2.149838 48 H 3.861266 2.142163 3.396891 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760597 0.000000 33 H 8.294358 3.328542 0.000000 34 H 9.846557 2.571650 1.773962 0.000000 35 H 8.141020 3.051659 4.215730 4.674938 0.000000 36 H 9.883105 2.508919 4.709113 4.522781 1.771593 37 H 8.980832 2.482542 4.885736 4.825130 1.768737 38 H 8.647578 4.021463 2.527265 3.475711 3.438403 39 H 10.390699 4.256071 4.486576 4.652262 3.442210 40 H 13.875068 4.513942 6.118353 4.702649 6.487361 41 H 12.865196 5.744459 6.555638 6.209526 5.500918 42 H 11.887708 4.687329 3.638430 2.544120 6.700430 43 H 6.623417 5.160313 4.587269 5.141585 5.891187 44 H 11.334322 6.845333 4.764008 5.173195 7.096403 45 H 4.572041 6.840012 5.867542 6.891115 6.631537 46 H 4.589354 5.530704 4.446510 5.899132 3.688241 47 H 2.664813 8.941160 7.651536 8.952807 8.098480 48 H 2.666825 8.004648 6.646286 8.236548 5.947190 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920969 4.783615 0.000000 39 H 3.023005 4.583702 2.405757 0.000000 40 H 5.021575 6.209510 5.975430 4.938087 0.000000 41 H 4.422102 6.188674 4.731767 2.497902 4.283759 42 H 6.214843 6.991712 4.554518 5.339798 4.212638 43 H 6.831463 5.670329 6.557000 8.231826 9.323932 44 H 7.098622 8.263733 3.744259 4.600326 6.581909 45 H 7.972309 6.748460 7.384651 9.197678 11.157159 46 H 5.406853 4.841041 4.341374 5.882853 9.420580 47 H 9.670497 8.509748 8.744802 10.619218 13.242963 48 H 7.709276 7.107772 6.403240 7.938124 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130564 0.000000 43 H 10.389276 7.447171 0.000000 44 H 5.505617 4.152652 9.280230 0.000000 45 H 11.556822 9.167364 2.264008 10.224164 0.000000 46 H 8.351974 8.004967 4.767166 7.662247 4.279378 47 H 13.080894 11.118236 4.706557 11.477657 2.452031 48 H 10.373833 10.204328 6.322577 9.286079 4.942190 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625090 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7348746804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6950387096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000001 -0.000008 -0.000001 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901806 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000002028 -0.000001577 2 9 0.000000318 -0.000003644 -0.000001063 3 9 -0.000000338 -0.000000502 -0.000002409 4 8 0.000000197 0.000001981 -0.000000007 5 7 -0.000001560 -0.000003184 0.000003112 6 7 -0.000000510 0.000000490 0.000000125 7 7 -0.000001293 0.000000669 0.000003919 8 7 -0.000000186 -0.000001363 0.000004715 9 7 -0.000000930 0.000004873 0.000002524 10 6 0.000000252 -0.000000941 0.000000733 11 6 0.000000655 -0.000000733 -0.000002566 12 6 -0.000000612 -0.000002347 0.000001680 13 6 -0.000000524 -0.000000665 -0.000000959 14 6 0.000000727 0.000001194 -0.000003319 15 6 0.000002025 -0.000001653 -0.000003091 16 6 0.000001347 -0.000001563 -0.000001672 17 6 0.000000356 0.000001413 -0.000000399 18 6 0.000000184 0.000000300 -0.000001071 19 6 -0.000001386 -0.000002244 -0.000002647 20 6 0.000000353 0.000001150 -0.000001179 21 6 -0.000000060 -0.000003778 0.000002392 22 6 0.000000031 -0.000004034 -0.000001289 23 6 0.000001766 -0.000000204 -0.000000386 24 6 -0.000000097 0.000000775 -0.000000735 25 6 -0.000002251 -0.000000805 0.000004167 26 6 0.000000655 0.000000370 -0.000000650 27 6 -0.000000089 0.000002633 0.000000325 28 6 -0.000001225 0.000001067 0.000000425 29 6 0.000000603 0.000003630 0.000001720 30 6 -0.000000059 0.000002933 0.000000925 31 6 0.000000920 0.000005650 0.000001133 32 1 0.000000497 -0.000002099 -0.000002308 33 1 -0.000000292 -0.000001813 0.000001585 34 1 -0.000000480 -0.000003241 0.000000749 35 1 0.000000800 0.000002439 -0.000002668 36 1 0.000000949 0.000001353 -0.000003779 37 1 0.000001222 0.000000770 -0.000004822 38 1 0.000000081 0.000001388 0.000001868 39 1 0.000000191 0.000002501 -0.000000043 40 1 0.000000768 -0.000003468 -0.000001852 41 1 0.000000187 0.000002678 -0.000000619 42 1 -0.000001290 -0.000004966 0.000002404 43 1 0.000000291 -0.000003426 -0.000001245 44 1 -0.000001809 0.000000620 0.000006080 45 1 0.000000033 -0.000001497 -0.000000221 46 1 0.000000130 0.000003137 0.000000159 47 1 0.000000058 0.000000789 0.000000675 48 1 0.000000006 0.000005395 0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000002020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001378 RMS 0.000000338 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.45D-10 DEPred=-2.75D-10 R= 8.90D-01 Trust test= 8.90D-01 RLast= 2.59D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00126 0.00275 0.00366 0.00414 0.00567 Eigenvalues --- 0.00787 0.00920 0.01382 0.01482 0.01601 Eigenvalues --- 0.01751 0.01849 0.01913 0.02103 0.02117 Eigenvalues --- 0.02179 0.02186 0.02197 0.02219 0.02225 Eigenvalues --- 0.02230 0.02241 0.02255 0.02260 0.02288 Eigenvalues --- 0.02288 0.02314 0.02318 0.02327 0.02335 Eigenvalues --- 0.02464 0.02538 0.02639 0.03286 0.03997 Eigenvalues --- 0.04622 0.04881 0.05114 0.05479 0.05676 Eigenvalues --- 0.05765 0.05892 0.06000 0.06377 0.06743 Eigenvalues --- 0.07316 0.07638 0.07955 0.09233 0.12631 Eigenvalues --- 0.14895 0.15698 0.15960 0.15988 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16062 0.16116 0.16245 0.16663 0.17083 Eigenvalues --- 0.18304 0.18603 0.20013 0.21981 0.22382 Eigenvalues --- 0.22486 0.23064 0.23418 0.23724 0.24024 Eigenvalues --- 0.24294 0.24681 0.24950 0.25021 0.25101 Eigenvalues --- 0.25187 0.25636 0.25760 0.26511 0.27363 Eigenvalues --- 0.27792 0.28833 0.29572 0.30054 0.30717 Eigenvalues --- 0.32345 0.32869 0.33468 0.34364 0.34960 Eigenvalues --- 0.34987 0.34999 0.35241 0.35274 0.35868 Eigenvalues --- 0.35931 0.35942 0.35989 0.36032 0.36054 Eigenvalues --- 0.36141 0.36168 0.36368 0.36502 0.36561 Eigenvalues --- 0.37446 0.40032 0.41461 0.42172 0.42903 Eigenvalues --- 0.43335 0.44293 0.45335 0.46030 0.46451 Eigenvalues --- 0.46984 0.47326 0.48034 0.48132 0.48261 Eigenvalues --- 0.48638 0.49109 0.49822 0.52212 0.53224 Eigenvalues --- 0.53550 0.55004 0.55755 0.58571 0.61366 Eigenvalues --- 0.66090 0.67655 1.29104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.05436296D-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= 1.26159185D-03 Quartic linear search produced a step of -0.16814. Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29819 0.00000 -0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55381 -0.00000 -0.00000 0.00000 -0.00000 2.55381 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93669 -0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 -0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04284 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 -0.00000 0.00000 0.00000 1.86691 A3 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91157 A5 2.27006 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 -0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 0.00000 -0.00000 0.00000 0.00000 1.92121 A13 1.91022 0.00000 -0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 -0.00000 0.00000 0.00000 1.88737 A25 1.95344 0.00000 -0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 -0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 -0.00000 0.00000 0.00000 1.93035 A32 1.92289 0.00000 -0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A38 2.17768 0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.864588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597340 2.605473 2 9 0 -3.552182 -0.914098 1.745988 3 9 0 -6.931280 -0.946152 -1.482563 4 8 0 -0.781813 0.289166 -1.229432 5 7 0 -2.155313 1.985562 0.792028 6 7 0 1.555544 -1.055262 0.244779 7 7 0 -1.943802 2.720310 -0.320353 8 7 0 -3.759613 3.467963 0.783442 9 7 0 8.629797 0.828589 -1.738305 10 6 0 -1.498918 -0.196723 -0.124174 11 6 0 -0.868845 -1.561534 0.269904 12 6 0 -1.356854 0.807934 1.038784 13 6 0 -2.968063 -0.400395 -0.484614 14 6 0 -0.773307 -2.487952 -0.938984 15 6 0 0.484338 -1.383578 0.891251 16 6 0 -3.928505 -0.752152 0.455815 17 6 0 -3.410421 -0.241537 -1.794928 18 6 0 2.646538 -0.947040 1.074617 19 6 0 -5.262374 -0.941254 0.156327 20 6 0 -4.740111 -0.422346 -2.148864 21 6 0 -3.247930 2.435168 1.424812 22 6 0 2.385732 -1.203382 2.393206 23 6 0 -5.644079 -0.769078 -1.162288 24 6 0 3.940030 -0.573323 0.493292 25 6 0 -2.930776 3.596633 -0.276180 26 6 0 5.115885 -0.571093 1.249854 27 6 0 4.002991 -0.207985 -0.854856 28 6 0 6.321952 -0.210261 0.681430 29 6 0 5.204966 0.153676 -1.433396 30 6 0 6.373605 0.155445 -0.667369 31 6 0 7.618520 0.527050 -1.258882 32 1 0 -1.530341 -1.997883 1.019773 33 1 0 -0.309775 1.097449 1.110581 34 1 0 -1.677490 0.381431 1.984432 35 1 0 -0.088043 -2.064648 -1.668711 36 1 0 -1.750475 -2.615717 -1.401900 37 1 0 -0.402024 -3.464961 -0.634801 38 1 0 -1.000097 1.231859 -1.316843 39 1 0 -2.680065 0.024185 -2.544445 40 1 0 -5.973698 -1.208760 0.922042 41 1 0 -5.077598 -0.298322 -3.166810 42 1 0 -3.619608 1.987756 2.331475 43 1 0 3.059520 -1.180734 3.232072 44 1 0 -3.047996 4.353572 -1.033148 45 1 0 5.093738 -0.861455 2.290921 46 1 0 3.092481 -0.211843 -1.435479 47 1 0 7.227139 -0.212498 1.271163 48 1 0 5.247036 0.436374 -2.475354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423786 0.000000 3 F 8.710918 4.673637 0.000000 4 O 4.534381 4.239801 6.277422 0.000000 5 N 4.946634 3.356980 6.048022 2.974989 0.000000 6 N 2.557928 5.325638 8.661513 3.073113 4.828722 7 N 5.862492 4.479461 6.298302 2.843784 1.349808 8 N 7.011584 4.491323 5.888859 4.798302 2.184345 9 N 9.333276 12.789756 15.664043 9.440781 11.138212 10 C 3.794071 2.868453 5.649551 1.404252 2.456145 11 C 2.832430 3.130222 6.340580 2.383417 3.809135 12 C 3.550791 2.878367 6.364608 2.396788 1.444034 13 C 4.967951 2.362345 4.123208 2.410381 2.825450 14 C 3.952958 4.172318 6.371284 2.792278 4.991860 15 C 1.745330 4.152647 7.798572 2.983036 4.281204 16 C 5.202567 1.353659 3.579331 3.718342 3.279074 17 C 6.194448 3.607010 3.604234 2.740622 3.636977 18 C 2.535219 6.235058 9.913313 4.311663 5.633630 19 C 6.509645 2.335063 2.339066 4.848679 4.315577 20 C 7.344473 4.101569 2.349373 4.125497 4.596526 21 C 5.788294 3.378358 5.783876 4.210946 1.340288 22 C 1.712068 5.980083 10.094279 5.038308 5.775311 23 C 7.453289 3.585406 1.338214 4.976547 4.855809 24 C 3.974140 7.603855 11.055695 5.099752 6.617427 25 C 6.978960 4.982169 6.172219 4.057841 2.082777 26 C 4.700952 8.689026 12.358841 6.455210 7.721166 27 C 4.959418 8.021448 10.977122 4.825124 6.741557 28 C 6.071265 9.956263 13.448887 7.373215 8.757733 29 C 6.274979 9.377433 12.186078 5.991784 7.904557 30 C 6.752636 10.270806 13.375277 7.178705 8.844298 31 C 8.176437 11.657217 14.625903 8.403752 10.092636 32 H 2.792565 2.406204 6.044664 3.293904 4.038600 33 H 3.253360 3.868238 7.398988 2.520278 2.072736 34 H 3.180027 2.291227 6.433106 3.337615 2.055086 35 H 4.377378 4.998419 6.936539 2.492935 5.170401 36 H 4.823348 4.006352 5.443776 3.066985 5.113607 37 H 3.908462 4.700910 7.049418 3.819856 5.900684 38 H 5.137430 4.527604 6.320611 0.971576 2.519906 39 H 6.387586 4.477586 4.487982 2.324399 3.905689 40 H 6.925835 2.574773 2.601548 5.816209 4.980026 41 H 8.292881 5.180894 2.586988 4.748931 5.424783 42 H 5.645776 2.961097 5.841393 4.859871 2.124633 43 H 2.445001 6.781898 11.049837 6.068069 6.570672 44 H 7.934119 5.977136 6.585510 4.657629 3.120196 45 H 4.433385 8.663235 12.603468 6.945423 7.931010 46 H 4.880080 7.400435 10.050732 3.911984 6.109805 47 H 6.772712 10.812560 14.442371 8.405233 9.648390 48 H 7.094058 9.852398 12.296683 6.158004 8.238358 6 7 8 9 10 6 N 0.000000 7 N 5.178778 0.000000 8 N 7.000044 2.252669 0.000000 9 N 7.584628 10.834676 12.915998 0.000000 10 C 3.194207 2.957278 4.400503 10.307646 0.000000 11 C 2.476814 4.454002 5.823753 9.998490 1.554027 12 C 3.547394 2.418459 3.593634 10.365609 1.543370 13 C 4.628594 3.288600 4.147132 11.729983 1.526363 14 C 2.979503 5.373896 6.881693 10.002836 2.537746 15 C 1.293522 4.919933 6.446719 8.840631 2.524483 16 C 5.496472 4.074246 4.236181 12.846161 2.558863 17 C 5.429858 3.619099 4.531038 12.087813 2.539147 18 C 1.374995 6.038760 7.785616 6.845785 4.380055 19 C 6.819445 4.964595 4.700293 14.132035 3.846636 20 C 6.765012 4.586838 4.969336 13.434577 3.828264 21 C 6.053837 2.197192 1.319030 12.396242 3.519268 22 C 2.308005 6.442331 7.885307 7.758005 4.737201 23 C 7.341411 5.155263 5.028876 14.374557 4.311338 24 C 2.445363 6.791872 8.700614 5.379526 5.486825 25 C 6.483718 1.320610 1.351416 11.976926 4.057447 26 C 3.731035 7.945946 9.762478 4.820351 6.766367 27 C 2.813730 6.650185 8.743834 4.823101 5.550228 28 C 4.860384 8.826919 10.732087 3.501496 7.862264 29 C 4.194769 7.676677 9.811348 3.503990 6.839510 30 C 5.050895 8.710810 10.759170 2.586587 7.899095 31 C 6.443942 9.855416 11.928200 1.159075 9.216240 32 H 3.318408 4.922218 5.907704 10.900658 2.133958 33 H 2.977111 2.711327 4.198540 9.386394 2.147920 34 H 3.942460 3.294437 3.912070 10.968085 2.193712 35 H 2.716926 5.306387 7.078366 9.185663 2.804516 36 H 4.009530 5.447963 6.769307 10.941958 2.747252 37 H 3.226822 6.382283 7.832640 10.061118 3.485010 38 H 3.768407 2.024613 4.126292 9.647545 1.926689 39 H 5.185109 3.571800 4.909160 11.367053 2.702150 40 H 7.561199 5.763783 5.176207 14.983001 4.705575 41 H 7.497364 5.199532 5.614844 13.827626 4.698394 42 H 6.355821 3.221359 2.146397 12.959734 3.911456 43 H 3.346880 7.271252 8.608528 7.731107 5.745609 44 H 7.216729 2.096394 2.142593 12.218577 4.891939 45 H 4.091830 8.317137 9.969863 5.620909 7.052493 46 H 2.428333 5.933395 8.088002 5.642346 4.775008 47 H 5.825006 9.759121 11.597085 3.479685 8.836927 48 H 4.821952 7.846563 10.046393 3.484271 7.171943 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887796 3.062891 0.000000 15 C 1.499615 2.866091 3.844310 2.480135 0.000000 16 C 3.170359 3.063839 1.389456 3.861831 4.479004 17 C 3.530656 3.653553 1.392063 3.568388 4.867130 18 C 3.658290 4.371312 5.852672 4.257269 2.213436 19 C 4.438552 4.369380 2.442785 4.872751 5.810375 20 C 4.704773 4.808443 2.431124 4.633149 6.120550 21 C 4.792440 2.524495 3.429963 5.995698 5.366314 22 C 3.902430 4.459462 6.131048 4.767928 2.429741 23 C 5.047972 5.070699 2.785002 5.169992 6.492467 24 C 4.914443 5.501128 6.979108 5.285146 3.571652 25 C 5.581797 3.461676 4.002633 6.489697 6.150480 26 C 6.144776 6.621375 8.269687 6.568709 4.715926 27 C 5.179959 5.774591 6.983530 5.293236 4.100223 28 C 7.328223 7.754255 9.364837 7.626029 5.958056 29 C 6.537152 7.042528 8.246549 6.554570 5.481921 30 C 7.501972 7.943342 9.359974 7.624937 6.283419 31 C 8.873260 9.269061 10.655298 8.922742 7.692212 32 H 1.090999 2.811240 2.623393 2.156385 2.110170 33 H 2.844203 1.088737 3.443062 4.155800 2.614233 34 H 2.714522 1.085801 2.893617 4.194910 2.997299 35 H 2.149652 4.146341 3.530770 1.086864 2.710144 36 H 2.164140 4.222945 2.689161 1.088794 3.430903 37 H 2.158575 4.687240 3.999835 1.088543 2.728851 38 H 3.215282 2.419910 2.688818 3.745825 3.730916 39 H 3.703455 3.899317 2.122761 3.538935 4.878446 40 H 5.158416 5.039438 3.415550 5.669552 6.460475 41 H 5.578558 5.723177 3.413903 5.318328 6.969990 42 H 4.941076 2.860610 3.749418 6.231316 5.502954 43 H 4.934724 5.316923 7.124215 5.813526 3.485994 44 H 6.437013 4.441218 4.786176 7.210377 7.006824 45 H 6.334589 6.779737 8.538665 6.892023 4.845437 46 H 4.519083 5.192158 6.137580 4.513480 3.686333 47 H 8.268457 8.647555 10.346989 8.606368 6.854278 48 H 6.995148 7.489899 8.494179 6.867070 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606972 6.739345 0.000000 19 C 1.380095 2.779700 7.962047 0.000000 20 C 2.748060 1.387818 8.076430 2.419903 0.000000 21 C 3.400168 4.190212 6.804904 4.131255 4.812811 22 C 6.620171 7.215331 1.368360 7.972821 8.486345 23 C 2.358335 2.380707 8.588932 1.383506 1.382286 24 C 7.870656 7.705528 1.466535 9.215919 9.074615 25 C 4.521417 4.155503 7.319567 5.120140 4.788824 26 C 9.080983 9.059646 2.503940 10.442274 10.426604 27 C 8.057456 7.472853 2.471646 9.349180 8.840941 28 C 10.267249 10.042530 3.769099 11.619238 11.420367 29 C 9.370695 8.632021 3.747967 10.643839 9.987405 30 C 10.402823 9.856782 4.259227 11.716537 11.226903 31 C 11.743522 11.068676 5.686718 13.041325 12.426953 32 H 2.760630 3.813396 4.307389 3.973673 4.777572 33 H 4.116424 4.455207 3.594582 5.440143 5.706280 34 H 2.947668 4.204129 4.614089 4.235902 5.206712 35 H 4.580983 3.791815 4.031480 5.600578 4.956757 36 H 3.415815 2.923461 5.315199 4.191102 3.782427 37 H 4.580921 4.559256 4.307640 5.533352 5.510798 38 H 3.956537 2.865156 4.874898 5.005962 4.173291 39 H 3.341087 1.079724 6.512571 3.859348 2.144683 40 H 2.146782 3.858476 8.625558 1.078824 3.401566 41 H 3.827504 2.159806 8.835882 3.389799 1.079580 42 H 3.334758 4.694753 7.032589 4.001132 5.209372 43 H 7.531518 8.246997 2.209023 8.875330 9.505991 44 H 5.390801 4.671904 8.060204 5.861187 5.188205 45 H 9.207628 9.455114 2.734137 10.574116 10.798569 46 H 7.291308 6.512896 2.653293 8.536363 7.867829 47 H 11.198410 11.070656 4.643284 12.560330 12.448120 48 H 9.705406 8.710574 4.612886 10.921141 10.029313 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764642 8.792498 0.000000 24 C 7.847644 2.534264 9.728023 0.000000 25 C 2.083977 7.644019 5.215999 8.073946 0.000000 26 C 8.889410 3.026678 11.028801 1.398222 9.189531 27 C 8.047298 3.762480 9.668263 1.398192 7.930140 28 C 9.956583 4.405712 12.120127 2.416766 10.050992 29 C 9.210103 4.942932 10.891591 2.416758 8.909737 30 C 10.106844 5.207366 12.063350 2.792941 9.928057 31 C 11.354420 6.611672 13.326132 4.220452 11.030671 32 H 4.771384 4.225302 4.816035 5.677280 5.910949 33 H 3.243607 3.768913 6.091359 4.607968 3.877973 34 H 2.645239 4.380468 5.192240 5.889956 4.125363 35 H 6.308971 4.833272 5.727521 4.808709 6.486169 36 H 5.978638 5.788413 4.315976 6.336006 6.422901 37 H 6.866783 4.696291 5.918207 5.337378 7.509282 38 H 3.743978 5.581998 5.059072 5.562386 3.225315 39 H 4.678707 7.179806 3.365265 7.308250 4.239135 40 H 4.578296 8.487898 2.155551 9.943320 5.812651 41 H 5.648242 9.350626 2.135560 9.735995 5.304269 42 H 1.077200 6.800829 4.889274 8.190615 3.140516 43 H 7.491653 1.076197 9.758714 2.940266 8.427023 44 H 3.124391 8.493824 5.744378 8.685438 1.076893 45 H 9.011176 2.731423 11.279801 2.155349 9.531914 46 H 7.442361 4.017646 8.758575 2.137561 7.219979 47 H 10.805591 5.067549 13.111053 3.397110 10.958421 48 H 9.558814 5.880369 11.036016 3.397148 9.038818 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780838 1.382118 2.419214 0.000000 30 C 2.405299 2.405627 1.398451 1.397326 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110297 8.060308 7.484090 8.363948 33 H 5.678134 4.916000 6.773040 6.146128 6.979688 34 H 6.899047 6.377839 8.126437 7.687758 8.479578 35 H 6.150577 4.565756 7.074599 5.743891 6.905389 36 H 7.639318 6.260894 8.677013 7.486566 8.615076 37 H 6.509509 5.482744 7.585340 6.720909 7.682288 38 H 6.873413 5.226613 7.725620 6.299117 7.480105 39 H 8.690678 6.897235 9.565434 7.963975 9.247139 40 H 11.112737 10.182988 12.338472 11.505079 12.523704 41 H 11.112534 9.370720 12.031893 10.437440 11.729585 42 H 9.166594 8.548567 10.314482 9.767866 10.593146 43 H 2.920529 4.305736 4.253359 5.305675 5.289062 44 H 9.803743 8.399763 10.562399 9.268803 10.321077 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294430 3.328529 0.000000 34 H 9.846628 2.571645 1.773962 0.000000 35 H 8.141005 3.051659 4.215743 4.674944 0.000000 36 H 9.883091 2.508919 4.709116 4.522773 1.771593 37 H 8.980799 2.482545 4.885740 4.825135 1.768737 38 H 8.647582 4.021463 2.527251 3.475702 3.438403 39 H 10.390687 4.256086 4.486577 4.652258 3.442195 40 H 13.875080 4.513944 6.118347 4.702636 6.487332 41 H 12.865179 5.744476 6.555637 6.209517 5.500897 42 H 11.887802 4.687314 3.638437 2.544119 6.700405 43 H 6.623419 5.160312 4.587264 5.141617 5.891191 44 H 11.334363 6.845345 4.764008 5.173199 7.096395 45 H 4.572042 6.840008 5.867577 6.891170 6.631532 46 H 4.589354 5.530704 4.446573 5.899186 3.688228 47 H 2.664815 8.941155 7.651589 8.952872 8.098469 48 H 2.666825 8.004646 6.646360 8.236612 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920987 4.783617 0.000000 39 H 3.023016 4.583705 2.405779 0.000000 40 H 5.021539 6.209489 5.975444 4.938087 0.000000 41 H 4.422100 6.188672 4.731791 2.497902 4.283760 42 H 6.214798 6.991693 4.554497 5.339751 4.212595 43 H 6.831466 5.670334 6.556960 8.231817 9.323950 44 H 7.098629 8.263735 3.744258 4.600324 6.581948 45 H 7.972302 6.748443 7.384630 9.197669 11.157176 46 H 5.406844 4.841016 4.341376 5.882839 9.420581 47 H 9.670484 8.509720 8.744790 10.619207 13.242980 48 H 7.709262 7.107738 6.403251 7.938111 11.838650 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389275 7.447225 0.000000 44 H 5.505626 4.152652 9.280216 0.000000 45 H 11.556817 9.167445 2.264012 10.224176 0.000000 46 H 8.351957 8.005018 4.767166 7.662268 4.279379 47 H 13.080883 11.118331 4.706559 11.477684 2.452030 48 H 10.373812 10.204400 6.322577 9.286117 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7346694860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6948334926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2280 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000003774 -0.000002096 2 9 0.000000095 -0.000003638 -0.000001176 3 9 0.000000117 -0.000000428 -0.000002076 4 8 -0.000000132 0.000001634 -0.000000088 5 7 -0.000001486 -0.000002076 0.000002330 6 7 -0.000000039 -0.000000213 -0.000000571 7 7 -0.000000908 -0.000000220 0.000003401 8 7 -0.000001068 -0.000002164 0.000004448 9 7 -0.000000389 0.000005551 0.000002318 10 6 0.000000161 -0.000000957 0.000000440 11 6 0.000000351 -0.000000591 -0.000002325 12 6 -0.000000458 -0.000001796 0.000001729 13 6 -0.000000047 -0.000000381 -0.000001180 14 6 0.000000931 0.000000965 -0.000003308 15 6 0.000000991 -0.000000633 -0.000002341 16 6 0.000000707 -0.000001907 -0.000001424 17 6 0.000000309 0.000001303 -0.000000485 18 6 0.000000242 -0.000000489 -0.000001005 19 6 -0.000000513 -0.000002162 -0.000001971 20 6 0.000000515 0.000001228 -0.000000936 21 6 -0.000000478 -0.000003178 0.000003361 22 6 0.000000132 -0.000002462 -0.000001044 23 6 0.000000974 -0.000000292 -0.000001332 24 6 0.000000043 0.000000724 -0.000000436 25 6 -0.000001536 -0.000000752 0.000005435 26 6 0.000000436 0.000000173 -0.000000307 27 6 -0.000000071 0.000002640 0.000000170 28 6 -0.000000560 0.000001222 0.000000599 29 6 0.000000392 0.000003799 0.000001366 30 6 0.000000087 0.000003363 0.000000847 31 6 0.000000057 0.000004394 0.000001518 32 1 0.000000559 -0.000002063 -0.000002639 33 1 -0.000000517 -0.000001675 0.000001624 34 1 -0.000000487 -0.000003229 0.000000555 35 1 0.000000846 0.000002383 -0.000002717 36 1 0.000001048 0.000001353 -0.000003652 37 1 0.000001255 0.000000783 -0.000004826 38 1 -0.000000163 0.000001612 0.000001529 39 1 0.000000290 0.000002637 0.000000019 40 1 0.000000498 -0.000003464 -0.000001957 41 1 0.000000239 0.000002639 -0.000000662 42 1 -0.000001245 -0.000004795 0.000002500 43 1 0.000000179 -0.000003282 -0.000001218 44 1 -0.000001540 0.000000359 0.000005998 45 1 0.000000004 -0.000001420 -0.000000457 46 1 0.000000181 0.000003089 0.000000197 47 1 -0.000000037 0.000000822 0.000000599 48 1 0.000000006 0.000005367 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005998 RMS 0.000001956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000791 RMS 0.000000149 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -8.69D-11 DEPred=-8.86D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.16D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00131 0.00281 0.00383 0.00433 0.00565 Eigenvalues --- 0.00789 0.00928 0.01347 0.01397 0.01599 Eigenvalues --- 0.01759 0.01848 0.01914 0.02104 0.02117 Eigenvalues --- 0.02179 0.02185 0.02195 0.02222 0.02225 Eigenvalues --- 0.02231 0.02241 0.02255 0.02260 0.02286 Eigenvalues --- 0.02289 0.02314 0.02319 0.02332 0.02334 Eigenvalues --- 0.02476 0.02536 0.02635 0.03313 0.04003 Eigenvalues --- 0.04545 0.04880 0.05115 0.05484 0.05670 Eigenvalues --- 0.05753 0.05868 0.06026 0.06389 0.06707 Eigenvalues --- 0.07380 0.07708 0.07957 0.09212 0.12676 Eigenvalues --- 0.14761 0.15704 0.15957 0.15984 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16043 0.16128 0.16159 0.16750 0.17007 Eigenvalues --- 0.18287 0.18577 0.20050 0.22030 0.22368 Eigenvalues --- 0.22554 0.23068 0.23252 0.23685 0.23963 Eigenvalues --- 0.24275 0.24680 0.24915 0.25006 0.25093 Eigenvalues --- 0.25191 0.25662 0.25804 0.26617 0.27554 Eigenvalues --- 0.27859 0.28459 0.29581 0.29948 0.30671 Eigenvalues --- 0.32369 0.32835 0.33569 0.34380 0.34961 Eigenvalues --- 0.34982 0.35002 0.35244 0.35275 0.35861 Eigenvalues --- 0.35932 0.35943 0.35978 0.36032 0.36052 Eigenvalues --- 0.36141 0.36173 0.36352 0.36501 0.36551 Eigenvalues --- 0.37373 0.40044 0.41415 0.42179 0.42901 Eigenvalues --- 0.43458 0.44375 0.45556 0.46109 0.46406 Eigenvalues --- 0.47032 0.47286 0.47970 0.48132 0.48246 Eigenvalues --- 0.48564 0.49144 0.49810 0.52185 0.52918 Eigenvalues --- 0.53490 0.54413 0.55701 0.58543 0.61360 Eigenvalues --- 0.65410 0.67497 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.33494790D-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= 1.31362857D-03 Quartic linear search produced a step of -0.06774. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 -0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 -0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.86691 A3 2.09219 0.00000 -0.00000 0.00000 0.00000 2.09219 A4 1.91157 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27006 A6 1.95566 0.00000 -0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A13 1.91022 0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.14051 D101 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 -0.00000 0.00000 0.00000 0.01343 D103 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.907497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597368 2.605467 2 9 0 -3.552182 -0.914073 1.745992 3 9 0 -6.931284 -0.946143 -1.482557 4 8 0 -0.781813 0.289149 -1.229445 5 7 0 -2.155303 1.985558 0.792017 6 7 0 1.555540 -1.055273 0.244778 7 7 0 -1.943799 2.720302 -0.320367 8 7 0 -3.759577 3.467985 0.783461 9 7 0 8.629785 0.828626 -1.738292 10 6 0 -1.498916 -0.196732 -0.124182 11 6 0 -0.868849 -1.561545 0.269900 12 6 0 -1.356844 0.807929 1.038772 13 6 0 -2.968062 -0.400399 -0.484617 14 6 0 -0.773315 -2.487966 -0.938985 15 6 0 0.484335 -1.383592 0.891246 16 6 0 -3.928505 -0.752140 0.455817 17 6 0 -3.410420 -0.241553 -1.794933 18 6 0 2.646534 -0.947050 1.074616 19 6 0 -5.262377 -0.941237 0.156332 20 6 0 -4.740112 -0.422359 -2.148865 21 6 0 -3.247901 2.435180 1.424820 22 6 0 2.385727 -1.203397 2.393205 23 6 0 -5.644081 -0.769074 -1.162284 24 6 0 3.940024 -0.573324 0.493294 25 6 0 -2.930757 3.596643 -0.276174 26 6 0 5.115878 -0.571091 1.249856 27 6 0 4.002984 -0.207980 -0.854853 28 6 0 6.321943 -0.210248 0.681435 29 6 0 5.204957 0.153690 -1.433390 30 6 0 6.373595 0.155463 -0.667362 31 6 0 7.618508 0.527078 -1.258874 32 1 0 -1.530347 -1.997887 1.019771 33 1 0 -0.309765 1.097441 1.110563 34 1 0 -1.677477 0.381431 1.984424 35 1 0 -0.088051 -2.064666 -1.668714 36 1 0 -1.750484 -2.615729 -1.401900 37 1 0 -0.402036 -3.464976 -0.634800 38 1 0 -1.000096 1.231842 -1.316864 39 1 0 -2.680063 0.024156 -2.544453 40 1 0 -5.973700 -1.208729 0.922053 41 1 0 -5.077600 -0.298345 -3.166811 42 1 0 -3.619573 1.987770 2.331487 43 1 0 3.059514 -1.180748 3.232071 44 1 0 -3.047978 4.353585 -1.033140 45 1 0 5.093732 -0.861457 2.290922 46 1 0 3.092474 -0.211841 -1.435477 47 1 0 7.227130 -0.212483 1.271168 48 1 0 5.247026 0.436393 -2.475347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423790 0.000000 3 F 8.710916 4.673638 0.000000 4 O 4.534391 4.239801 6.277420 0.000000 5 N 4.946645 3.356963 6.048020 2.974993 0.000000 6 N 2.557928 5.325637 8.661511 3.073113 4.828714 7 N 5.862509 4.479444 6.298294 2.843790 1.349808 8 N 7.011589 4.491315 5.888896 4.798320 2.184345 9 N 9.333277 12.789744 15.664038 9.440770 11.138181 10 C 3.794077 2.868453 5.649550 1.404252 2.456146 11 C 2.832429 3.130230 6.340579 2.383418 3.809134 12 C 3.550802 2.878360 6.364609 2.396790 1.444034 13 C 4.967953 2.362345 4.123208 2.410380 2.825449 14 C 3.952953 4.172330 6.371284 2.792276 4.991860 15 C 1.745330 4.152650 7.798570 2.983040 4.281204 16 C 5.202568 1.353659 3.579331 3.718341 3.279064 17 C 6.194448 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235055 9.913311 4.311664 5.633621 19 C 6.509645 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788297 3.378348 5.783900 4.210958 1.340288 22 C 1.712068 5.980079 10.094275 5.038313 5.775308 23 C 7.453287 3.585406 1.338214 4.976545 4.855807 24 C 3.974140 7.603848 11.055692 5.099748 6.617410 25 C 6.978972 4.982157 6.172235 4.057857 2.082776 26 C 4.700953 8.689019 12.358837 6.455208 7.721149 27 C 4.959418 8.021439 10.977117 4.825115 6.741534 28 C 6.071266 9.956254 13.448882 7.373209 8.757710 29 C 6.274979 9.377423 12.186074 5.991774 7.904530 30 C 6.752637 10.270795 13.375272 7.178696 8.844271 31 C 8.176438 11.657206 14.625897 8.403742 10.092606 32 H 2.792562 2.406214 6.044662 3.293905 4.038598 33 H 3.253379 3.868233 7.398988 2.520279 2.072736 34 H 3.180033 2.291222 6.433110 3.337617 2.055086 35 H 4.377375 4.998427 6.936539 2.492932 5.170400 36 H 4.823343 4.006366 5.443777 3.066982 5.113608 37 H 3.908453 4.700925 7.049418 3.819855 5.900684 38 H 5.137446 4.527602 6.320606 0.971576 2.519914 39 H 6.387585 4.477586 4.487982 2.324396 3.905700 40 H 6.925833 2.574771 2.601551 5.816208 4.980014 41 H 8.292879 5.180893 2.586986 4.748929 5.424791 42 H 5.645772 2.961088 5.841422 4.859880 2.124632 43 H 2.445002 6.781893 11.049833 6.068074 6.570668 44 H 7.934133 5.977124 6.585526 4.657648 3.120195 45 H 4.433386 8.663229 12.603465 6.945424 7.930997 46 H 4.880080 7.400427 10.050728 3.911974 6.109783 47 H 6.772713 10.812550 14.442366 8.405228 9.648368 48 H 7.094058 9.852387 12.296677 6.157991 8.238328 6 7 8 9 10 6 N 0.000000 7 N 5.178777 0.000000 8 N 7.000037 2.252669 0.000000 9 N 7.584628 10.834650 12.915950 0.000000 10 C 3.194202 2.957279 4.400518 10.307633 0.000000 11 C 2.476814 4.454004 5.823764 9.998490 1.554027 12 C 3.547384 2.418460 3.593634 10.365582 1.543370 13 C 4.628592 3.288597 4.147157 11.729973 1.526363 14 C 2.979509 5.373898 6.881711 10.002848 2.537746 15 C 1.293521 4.919938 6.446721 8.840630 2.524483 16 C 5.496470 4.074233 4.236194 12.846150 2.558862 17 C 5.429855 3.619104 4.531082 12.087805 2.539147 18 C 1.374995 6.038759 7.785600 6.845785 4.380051 19 C 6.819444 4.964582 4.700313 14.132027 3.846636 20 C 6.765009 4.586839 4.969383 13.434570 3.828263 21 C 6.053826 2.197192 1.319030 12.396198 3.519278 22 C 2.308005 6.442336 7.885293 7.758005 4.737199 23 C 7.341409 5.155256 5.028912 14.374550 4.311337 24 C 2.445362 6.791862 8.700588 5.379526 5.486818 25 C 6.483716 1.320610 1.351415 11.976888 4.057458 26 C 3.731035 7.945937 9.762447 4.820351 6.766360 27 C 2.813729 6.650169 8.743806 4.823101 5.550217 28 C 4.860384 8.826904 10.732049 3.501495 7.862254 29 C 4.194768 7.676655 9.811313 3.503991 6.839498 30 C 5.050894 8.710790 10.759130 2.586587 7.899084 31 C 6.443941 9.855392 11.928156 1.159075 9.216228 32 H 3.318409 4.922218 5.907713 10.900659 2.133958 33 H 2.977100 2.711330 4.198533 9.386362 2.147920 34 H 3.942447 3.294436 3.912068 10.968056 2.193712 35 H 2.716932 5.306389 7.078383 9.185677 2.804514 36 H 4.009535 5.447964 6.769330 10.941971 2.747252 37 H 3.226830 6.382286 7.832657 10.061138 3.485010 38 H 3.768407 2.024623 4.126311 9.647528 1.926690 39 H 5.185104 3.571812 4.909208 11.367046 2.702149 40 H 7.561198 5.763766 5.176215 14.982991 4.705575 41 H 7.497362 5.199537 5.614898 13.827623 4.698393 42 H 6.355806 3.221359 2.146397 12.959687 3.911463 43 H 3.346880 7.271256 8.608509 7.731107 5.745608 44 H 7.216730 2.096394 2.142592 12.218540 4.891951 45 H 4.091830 8.317132 9.969834 5.620909 7.052489 46 H 2.428332 5.933379 8.087980 5.642347 4.774996 47 H 5.825006 9.759106 11.597044 3.479684 8.836918 48 H 4.821951 7.846538 10.046357 3.484272 7.171929 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062891 0.000000 15 C 1.499615 2.866090 3.844309 2.480135 0.000000 16 C 3.170362 3.063836 1.389456 3.861837 4.479005 17 C 3.530651 3.653556 1.392063 3.568381 4.867127 18 C 3.658291 4.371301 5.852668 4.257274 2.213436 19 C 4.438554 4.369378 2.442786 4.872757 5.810376 20 C 4.704768 4.808445 2.431124 4.633143 6.120546 21 C 4.792446 2.524495 3.429981 5.995708 5.366312 22 C 3.902430 4.459457 6.131046 4.767929 2.429741 23 C 5.047970 5.070699 2.785001 5.169992 6.492465 24 C 4.914443 5.501111 6.979102 5.285153 3.571651 25 C 5.581807 3.461678 4.002647 6.489711 6.150485 26 C 6.144776 6.621358 8.269681 6.568716 4.715926 27 C 5.179958 5.774569 6.983522 5.293246 4.100222 28 C 7.328224 7.754235 9.364830 7.626038 5.958056 29 C 6.537152 7.042503 8.246541 6.554581 5.481920 30 C 7.501972 7.943318 9.359965 7.624948 6.283418 31 C 8.873259 9.269035 10.655288 8.922753 7.692211 32 H 1.090999 2.811240 2.623391 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155800 2.614234 34 H 2.714521 1.085801 2.893619 4.194909 2.997294 35 H 2.149651 4.146338 3.530770 1.086864 2.710144 36 H 2.164139 4.222945 2.689162 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728851 38 H 3.215285 2.419916 2.688817 3.745823 3.730922 39 H 3.703448 3.899321 2.122760 3.538923 4.878442 40 H 5.158418 5.039433 3.415549 5.669560 6.460475 41 H 5.578552 5.723181 3.413903 5.318319 6.969987 42 H 4.941079 2.860608 3.749435 6.231323 5.502948 43 H 4.934724 5.316919 7.124212 5.813528 3.485994 44 H 6.437024 4.441219 4.786191 7.210394 7.006832 45 H 6.334590 6.779725 8.538660 6.892030 4.845437 46 H 4.519081 5.192136 6.137572 4.513489 3.686331 47 H 8.268457 8.647535 10.346982 8.606377 6.854278 48 H 6.995147 7.489872 8.494169 6.867081 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606969 6.739342 0.000000 19 C 1.380096 2.779700 7.962044 0.000000 20 C 2.748059 1.387818 8.076427 2.419903 0.000000 21 C 3.400176 4.190242 6.804887 4.131268 4.812843 22 C 6.620168 7.215328 1.368360 7.972817 8.486342 23 C 2.358335 2.380707 8.588929 1.383505 1.382286 24 C 7.870650 7.705523 1.466535 9.215915 9.074610 25 C 4.521418 4.155533 7.319560 5.120144 4.788854 26 C 9.080977 9.059641 2.503940 10.442269 10.426599 27 C 8.057449 7.472847 2.471646 9.349175 8.840936 28 C 10.267241 10.042523 3.769098 11.619232 11.420361 29 C 9.370686 8.632014 3.747967 10.643832 9.987399 30 C 10.402814 9.856775 4.259227 11.716530 11.226897 31 C 11.743512 11.068668 5.686718 13.041317 12.426947 32 H 2.760633 3.813390 4.307389 3.973674 4.777566 33 H 4.116421 4.455208 3.594571 5.440141 5.706281 34 H 2.947668 4.204134 4.614074 4.235904 5.206716 35 H 4.580987 3.791808 4.031486 5.600583 4.956751 36 H 3.415824 2.923452 5.315203 4.191110 3.782420 37 H 4.580929 4.559248 4.307648 5.533359 5.510791 38 H 3.956534 2.865154 4.874901 5.005958 4.173287 39 H 3.341087 1.079724 6.512567 3.859348 2.144684 40 H 2.146782 3.858477 8.625554 1.078824 3.401567 41 H 3.827504 2.159807 8.835880 3.389799 1.079580 42 H 3.334769 4.694781 7.032566 4.001148 5.209404 43 H 7.531514 8.246994 2.209022 8.875326 9.505987 44 H 5.390802 4.671937 8.060201 5.861190 5.188237 45 H 9.207623 9.455110 2.734137 10.574111 10.798565 46 H 7.291300 6.512890 2.653293 8.536358 7.867823 47 H 11.198402 11.070650 4.643283 12.560323 12.448114 48 H 9.705396 8.710566 4.612886 10.921133 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776044 0.000000 23 C 4.764666 8.792494 0.000000 24 C 7.847618 2.534264 9.728018 0.000000 25 C 2.083976 7.644015 5.216015 8.073930 0.000000 26 C 8.889380 3.026678 11.028796 1.398222 9.189511 27 C 8.047269 3.762480 9.668258 1.398191 7.930119 28 C 9.956547 4.405712 12.120121 2.416766 10.050965 29 C 9.210069 4.942932 10.891585 2.416757 8.909709 30 C 10.106806 5.207367 12.063344 2.792941 9.928027 31 C 11.354378 6.611673 13.326126 4.220453 11.030636 32 H 4.771388 4.225301 4.816032 5.677281 5.910956 33 H 3.243601 3.768912 6.091359 4.607948 3.877970 34 H 2.645236 4.380457 5.192243 5.889936 4.125362 35 H 6.308979 4.833275 5.727521 4.808718 6.486183 36 H 5.978652 5.788414 4.315976 6.336013 6.422917 37 H 6.866792 4.696293 5.918207 5.337390 7.509295 38 H 3.743993 5.582006 5.059067 5.562381 3.225333 39 H 4.678739 7.179803 3.365265 7.308244 4.239174 40 H 4.578300 8.487893 2.155552 9.943314 5.812646 41 H 5.648278 9.350623 2.135560 9.735992 5.304305 42 H 1.077201 6.800808 4.889301 8.190584 3.140515 43 H 7.491634 1.076197 9.758710 2.940266 8.427017 44 H 3.124390 8.493823 5.744395 8.685425 1.076893 45 H 9.011148 2.731424 11.279796 2.155349 9.531898 46 H 7.442337 4.017646 8.758570 2.137561 7.219962 47 H 10.805554 5.067550 13.111047 3.397110 10.958393 48 H 9.558778 5.880369 11.036010 3.397147 9.038788 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801543 6.110297 8.060309 7.484090 8.363949 33 H 5.678116 4.915972 6.773016 6.146098 6.979659 34 H 6.899026 6.377816 8.126413 7.687731 8.479552 35 H 6.150585 4.565766 7.074609 5.743903 6.905401 36 H 7.639325 6.260903 8.677021 7.486577 8.615086 37 H 6.509522 5.482759 7.585356 6.720927 7.682305 38 H 6.873409 5.226600 7.725612 6.299101 7.480091 39 H 8.690673 6.897227 9.565428 7.963967 9.247131 40 H 11.112730 10.182981 12.338464 11.505071 12.523696 41 H 11.112531 9.370716 12.031889 10.437436 11.729581 42 H 9.166559 8.548535 10.314442 9.767829 10.593105 43 H 2.920529 4.305736 4.253359 5.305674 5.289062 44 H 9.803726 8.399746 10.562375 9.268779 10.321050 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294399 3.328532 0.000000 34 H 9.846600 2.571645 1.773962 0.000000 35 H 8.141018 3.051660 4.215740 4.674942 0.000000 36 H 9.883102 2.508920 4.709116 4.522774 1.771593 37 H 8.980818 2.482547 4.885741 4.825135 1.768737 38 H 8.647565 4.021465 2.527256 3.475708 3.438399 39 H 10.390679 4.256078 4.486579 4.652262 3.442183 40 H 13.875071 4.513946 6.118343 4.702635 6.487338 41 H 12.865175 5.744469 6.555639 6.209522 5.500890 42 H 11.887758 4.687316 3.638430 2.544114 6.700410 43 H 6.623419 5.160311 4.587263 5.141606 5.891195 44 H 11.334330 6.845353 4.764005 5.173198 7.096413 45 H 4.572043 6.840009 5.867564 6.891152 6.631539 46 H 4.589354 5.530703 4.446545 5.899163 3.688239 47 H 2.664815 8.941156 7.651566 8.952848 8.098479 48 H 2.666825 8.004646 6.646327 8.236584 5.947185 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920983 4.783616 0.000000 39 H 3.023001 4.583691 2.405778 0.000000 40 H 5.021549 6.209499 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731788 2.497904 4.283760 42 H 6.214811 6.991699 4.554509 5.339779 4.212603 43 H 6.831467 5.670337 6.556968 8.231814 9.323944 44 H 7.098648 8.263752 3.744276 4.600368 6.581943 45 H 7.972308 6.748453 7.384630 9.197665 11.157170 46 H 5.406852 4.841030 4.341361 5.882832 9.420576 47 H 9.670493 8.509735 8.744783 10.619201 13.242971 48 H 7.709273 7.107756 6.403230 7.938102 11.838642 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389272 7.447199 0.000000 44 H 5.505668 4.152652 9.280212 0.000000 45 H 11.556814 9.167411 2.264012 10.224162 0.000000 46 H 8.351953 8.004991 4.767166 7.662255 4.279379 47 H 13.080880 11.118289 4.706559 11.477659 2.452030 48 H 10.373807 10.204362 6.322577 9.286089 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7345415012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6947055369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000003085 -0.000002066 2 9 0.000000076 -0.000003681 -0.000001487 3 9 0.000000305 -0.000000425 -0.000001961 4 8 0.000000079 0.000001646 0.000000221 5 7 -0.000001211 -0.000002209 0.000002266 6 7 0.000000308 0.000000267 -0.000000996 7 7 -0.000000586 0.000000065 0.000003923 8 7 -0.000001307 -0.000002489 0.000004348 9 7 -0.000000284 0.000005522 0.000002157 10 6 -0.000000044 -0.000000689 0.000000274 11 6 0.000000437 -0.000000624 -0.000002280 12 6 -0.000000493 -0.000001944 0.000001367 13 6 0.000000104 -0.000000365 -0.000000985 14 6 0.000000897 0.000000978 -0.000003449 15 6 0.000000606 -0.000001174 -0.000001759 16 6 0.000000105 -0.000002048 -0.000001236 17 6 0.000000346 0.000001330 -0.000000471 18 6 0.000000034 -0.000000384 -0.000000924 19 6 0.000000137 -0.000002122 -0.000001749 20 6 0.000000202 0.000001247 -0.000000890 21 6 -0.000000595 -0.000003151 0.000003592 22 6 0.000000264 -0.000002827 -0.000001179 23 6 0.000000709 -0.000000342 -0.000001407 24 6 0.000000105 0.000000719 -0.000000341 25 6 -0.000001665 -0.000000691 0.000005043 26 6 0.000000236 0.000000139 -0.000000165 27 6 0.000000020 0.000002630 0.000000169 28 6 -0.000000239 0.000001231 0.000000670 29 6 0.000000151 0.000003835 0.000001092 30 6 -0.000000022 0.000003310 0.000000790 31 6 0.000000071 0.000004459 0.000001769 32 1 0.000000609 -0.000002024 -0.000002779 33 1 -0.000000541 -0.000001675 0.000001612 34 1 -0.000000383 -0.000003323 0.000000431 35 1 0.000000853 0.000002327 -0.000002740 36 1 0.000001028 0.000001318 -0.000003697 37 1 0.000001275 0.000000750 -0.000004765 38 1 -0.000000309 0.000001447 0.000001830 39 1 0.000000257 0.000002626 -0.000000084 40 1 0.000000405 -0.000003446 -0.000002129 41 1 0.000000303 0.000002645 -0.000000789 42 1 -0.000001095 -0.000004591 0.000002540 43 1 0.000000101 -0.000003428 -0.000001244 44 1 -0.000001487 0.000000358 0.000005921 45 1 0.000000017 -0.000001408 -0.000000500 46 1 0.000000204 0.000003126 0.000000199 47 1 -0.000000058 0.000000811 0.000000600 48 1 0.000000031 0.000005359 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001946 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 0.000000069 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -5.00D-11 DEPred=-2.91D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 7.29D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00243 0.00387 0.00435 0.00564 Eigenvalues --- 0.00789 0.00926 0.01271 0.01391 0.01596 Eigenvalues --- 0.01761 0.01848 0.01920 0.02103 0.02118 Eigenvalues --- 0.02179 0.02186 0.02197 0.02221 0.02225 Eigenvalues --- 0.02229 0.02241 0.02255 0.02260 0.02283 Eigenvalues --- 0.02288 0.02314 0.02319 0.02331 0.02364 Eigenvalues --- 0.02491 0.02541 0.02630 0.03312 0.04005 Eigenvalues --- 0.04641 0.04895 0.05126 0.05488 0.05666 Eigenvalues --- 0.05750 0.05865 0.06075 0.06421 0.06760 Eigenvalues --- 0.07512 0.07816 0.07978 0.09230 0.12654 Eigenvalues --- 0.14879 0.15703 0.15939 0.15965 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16014 0.16121 0.16156 0.16728 0.17020 Eigenvalues --- 0.18249 0.18569 0.20158 0.22054 0.22370 Eigenvalues --- 0.22590 0.23055 0.23196 0.23687 0.23971 Eigenvalues --- 0.24326 0.24681 0.24884 0.24995 0.25111 Eigenvalues --- 0.25196 0.25678 0.25799 0.26646 0.27371 Eigenvalues --- 0.27868 0.28472 0.29602 0.29988 0.30714 Eigenvalues --- 0.32350 0.32720 0.33620 0.34433 0.34962 Eigenvalues --- 0.34980 0.35007 0.35248 0.35277 0.35858 Eigenvalues --- 0.35933 0.35945 0.35967 0.36037 0.36051 Eigenvalues --- 0.36145 0.36182 0.36348 0.36491 0.36551 Eigenvalues --- 0.37455 0.40094 0.41470 0.42179 0.42897 Eigenvalues --- 0.43451 0.44601 0.45690 0.46168 0.46373 Eigenvalues --- 0.46963 0.47243 0.47926 0.48168 0.48260 Eigenvalues --- 0.48538 0.49105 0.49837 0.52203 0.52617 Eigenvalues --- 0.53454 0.54210 0.55687 0.58630 0.61394 Eigenvalues --- 0.64867 0.67705 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.18561951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34205647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27006 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 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A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08451 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14164 D1 0.00542 -0.00000 0.00000 -0.00001 -0.00001 0.00542 D2 -3.12628 -0.00000 0.00000 -0.00001 -0.00001 -3.12629 D3 -0.00513 0.00000 0.00000 0.00001 0.00001 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02526 -0.00000 0.00000 -0.00001 -0.00001 3.02525 D9 0.01591 -0.00000 0.00000 -0.00001 -0.00001 0.01590 D10 -1.01677 -0.00000 0.00000 -0.00002 -0.00002 -1.01678 D11 1.05601 -0.00000 0.00000 -0.00002 -0.00002 1.05600 D12 3.12594 -0.00000 0.00000 -0.00002 -0.00002 3.12592 D13 1.96172 -0.00000 0.00000 -0.00002 -0.00002 1.96170 D14 -2.24868 -0.00000 0.00000 -0.00002 -0.00002 -2.24870 D15 -0.17876 0.00000 0.00000 -0.00002 -0.00002 -0.17878 D16 -0.02247 0.00000 0.00000 0.00001 0.00001 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00001 0.00001 -3.01410 D19 0.13151 -0.00000 0.00000 0.00001 0.00001 0.13152 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13590 -0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01806 -0.00000 0.00000 -0.00001 -0.00001 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90423 -0.00000 0.00000 -0.00001 -0.00001 -0.90424 D31 1.24493 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98758 -0.00000 0.00000 -0.00001 -0.00001 -2.98759 D33 -2.96558 -0.00000 0.00000 -0.00001 -0.00001 -2.96559 D34 -0.81642 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23426 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19047 -0.00000 0.00000 -0.00001 -0.00001 1.19046 D37 -2.94356 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89288 -0.00000 0.00000 -0.00001 -0.00001 -0.89289 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89662 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94917 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 -0.00001 -0.00001 -0.85117 D45 -0.83503 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 -0.00000 -0.00000 -2.91732 D47 1.26298 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-2.26966 -0.00000 0.00000 -0.00003 -0.00003 -2.26969 D66 0.88294 -0.00000 0.00000 -0.00003 -0.00003 0.88291 D67 -0.17564 -0.00000 0.00000 -0.00003 -0.00003 -0.17566 D68 2.97696 -0.00000 0.00000 -0.00003 -0.00003 2.97694 D69 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03078 0.00000 0.00000 -0.00002 -0.00002 -3.03080 D90 0.11121 0.00000 0.00000 -0.00002 -0.00002 0.11118 D91 0.11731 -0.00000 0.00000 -0.00003 -0.00003 0.11729 D92 -3.02389 -0.00000 0.00000 -0.00003 -0.00003 -3.02392 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.084878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597306 2.605477 2 9 0 -3.552190 -0.914120 1.745978 3 9 0 -6.931268 -0.946168 -1.482597 4 8 0 -0.781812 0.289191 -1.229415 5 7 0 -2.155342 1.985559 0.792046 6 7 0 1.555551 -1.055255 0.244779 7 7 0 -1.943819 2.720328 -0.320319 8 7 0 -3.759647 3.467954 0.783467 9 7 0 8.629814 0.828523 -1.738334 10 6 0 -1.498920 -0.196713 -0.124165 11 6 0 -0.868840 -1.561523 0.269907 12 6 0 -1.356874 0.807937 1.038801 13 6 0 -2.968061 -0.400392 -0.484617 14 6 0 -0.773300 -2.487934 -0.938985 15 6 0 0.484343 -1.383561 0.891251 16 6 0 -3.928506 -0.752166 0.455803 17 6 0 -3.410412 -0.241523 -1.794932 18 6 0 2.646544 -0.947025 1.074617 19 6 0 -5.262373 -0.941276 0.156305 20 6 0 -4.740099 -0.422339 -2.148877 21 6 0 -3.247966 2.435152 1.424827 22 6 0 2.385735 -1.203351 2.393209 23 6 0 -5.644070 -0.769089 -1.162310 24 6 0 3.940038 -0.573320 0.493288 25 6 0 -2.930798 3.596646 -0.276142 26 6 0 5.115888 -0.571058 1.249857 27 6 0 4.003006 -0.208030 -0.854873 28 6 0 6.321957 -0.210242 0.681428 29 6 0 5.204984 0.153614 -1.433418 30 6 0 6.373618 0.155415 -0.667384 31 6 0 7.618535 0.527001 -1.258904 32 1 0 -1.530332 -1.997877 1.019776 33 1 0 -0.309799 1.097461 1.110610 34 1 0 -1.677516 0.381426 1.984444 35 1 0 -0.088045 -2.064621 -1.668714 36 1 0 -1.750469 -2.615706 -1.401897 37 1 0 -0.402006 -3.464942 -0.634809 38 1 0 -1.000095 1.231885 -1.316818 39 1 0 -2.680053 0.024213 -2.544440 40 1 0 -5.973697 -1.208795 0.922015 41 1 0 -5.077583 -0.298306 -3.166822 42 1 0 -3.619655 1.987721 2.331476 43 1 0 3.059523 -1.180697 3.232075 44 1 0 -3.048013 4.353597 -1.033098 45 1 0 5.093735 -0.861381 2.290935 46 1 0 3.092500 -0.211912 -1.435502 47 1 0 7.227140 -0.212454 1.271167 48 1 0 5.247060 0.436274 -2.475386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423791 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534367 4.239801 6.277421 0.000000 5 N 4.946620 3.356979 6.048015 2.974988 0.000000 6 N 2.557928 5.325648 8.661514 3.073117 4.828745 7 N 5.862474 4.479470 6.298312 2.843791 1.349808 8 N 7.011571 4.491329 5.888862 4.798305 2.184345 9 N 9.333278 12.789780 15.664042 9.440794 11.138274 10 C 3.794062 2.868453 5.649550 1.404252 2.456144 11 C 2.832429 3.130221 6.340580 2.383417 3.809135 12 C 3.550777 2.878366 6.364605 2.396789 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825446 14 C 3.952965 4.172307 6.371273 2.792283 4.991859 15 C 1.745331 4.152654 7.798574 2.983031 4.281209 16 C 5.202569 1.353659 3.579331 3.718342 3.279071 17 C 6.194445 3.607011 3.604234 2.740621 3.636970 18 C 2.535220 6.235071 9.913316 4.311660 5.633650 19 C 6.509650 2.335064 2.339067 4.848679 4.315573 20 C 7.344472 4.101569 2.349372 4.125496 4.596517 21 C 5.788283 3.378360 5.783870 4.210946 1.340288 22 C 1.712068 5.980093 10.094283 5.038297 5.775314 23 C 7.453292 3.585406 1.338215 4.976546 4.855802 24 C 3.974140 7.603871 11.055696 5.099754 6.617460 25 C 6.978943 4.982179 6.172232 4.057848 2.082776 26 C 4.700954 8.689039 12.358842 6.455205 7.721183 27 C 4.959419 8.021470 10.977123 4.825142 6.741620 28 C 6.071266 9.956279 13.448887 7.373214 8.757761 29 C 6.274980 9.377457 12.186080 5.991805 7.904626 30 C 6.752638 10.270827 13.375277 7.178715 8.844350 31 C 8.176439 11.657240 14.625903 8.403764 10.092694 32 H 2.792564 2.406202 6.044673 3.293906 4.038596 33 H 3.253339 3.868236 7.398986 2.520280 2.072735 34 H 3.180023 2.291224 6.433101 3.337616 2.055085 35 H 4.377387 4.998407 6.936518 2.492935 5.170398 36 H 4.823352 4.006333 5.443762 3.066997 5.113604 37 H 3.908475 4.700904 7.049413 3.819858 5.900683 38 H 5.137410 4.527608 6.320617 0.971575 2.519906 39 H 6.387579 4.477586 4.487982 2.324397 3.905681 40 H 6.925840 2.574770 2.601553 5.816208 4.980022 41 H 8.292881 5.180893 2.586985 4.748931 5.424774 42 H 5.645770 2.961088 5.841373 4.859867 2.124632 43 H 2.445002 6.781909 11.049843 6.068057 6.570672 44 H 7.934100 5.977149 6.585532 4.657640 3.120195 45 H 4.433386 8.663243 12.603469 6.945411 7.931006 46 H 4.880082 7.400461 10.050735 3.912016 6.109886 47 H 6.772713 10.812573 14.442370 8.405228 9.648408 48 H 7.094059 9.852424 12.296684 6.158033 8.238443 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000067 2.252669 0.000000 9 N 7.584627 10.834732 12.916069 0.000000 10 C 3.194215 2.957286 4.400507 10.307663 0.000000 11 C 2.476814 4.454008 5.823757 9.998489 1.554027 12 C 3.547418 2.418460 3.593633 10.365657 1.543369 13 C 4.628599 3.288611 4.147137 11.729994 1.526363 14 C 2.979499 5.373906 6.881694 10.002820 2.537746 15 C 1.293521 4.919937 6.446725 8.840630 2.524483 16 C 5.496478 4.074256 4.236188 12.846175 2.558862 17 C 5.429859 3.619108 4.531040 12.087814 2.539148 18 C 1.374995 6.038771 7.785634 6.845786 4.380060 19 C 6.819450 4.964606 4.700300 14.132045 3.846636 20 C 6.765011 4.586846 4.969337 13.434574 3.828264 21 C 6.053861 2.197193 1.319030 12.396310 3.519268 22 C 2.308005 6.442323 7.885308 7.758008 4.737197 23 C 7.341412 5.155273 5.028880 14.374559 4.311337 24 C 2.445362 6.791896 8.700647 5.379526 5.486834 25 C 6.483739 1.320610 1.351415 11.976989 4.057455 26 C 3.731035 7.945951 9.762492 4.820352 6.766369 27 C 2.813728 6.650245 8.743901 4.823100 5.550249 28 C 4.860384 8.826935 10.732114 3.501498 7.862270 29 C 4.194767 7.676744 9.811424 3.503989 6.839533 30 C 5.050894 8.710855 10.759226 2.586587 7.899110 31 C 6.443941 9.855468 11.928265 1.159075 9.216257 32 H 3.318407 4.922223 5.907706 10.900655 2.133958 33 H 2.977143 2.711324 4.198537 9.386453 2.147921 34 H 3.942487 3.294437 3.912067 10.968137 2.193712 35 H 2.716925 5.306393 7.078365 9.185652 2.804511 36 H 4.009528 5.447977 6.769308 10.941946 2.747254 37 H 3.226809 6.382292 7.832644 10.061083 3.485011 38 H 3.768411 2.024621 4.126297 9.647566 1.926691 39 H 5.185107 3.571805 4.909159 11.367049 2.702150 40 H 7.561203 5.763793 5.176214 14.983012 4.705574 41 H 7.497363 5.199539 5.614843 13.827619 4.698394 42 H 6.355845 3.221360 2.146397 12.959807 3.911450 43 H 3.346879 7.271240 8.608525 7.731111 5.745605 44 H 7.216749 2.096394 2.142592 12.218640 4.891950 45 H 4.091832 8.317118 9.969853 5.620911 7.052489 46 H 2.428330 5.933480 8.088088 5.642345 4.775038 47 H 5.825007 9.759125 11.597100 3.479687 8.836930 48 H 4.821949 7.846653 10.046491 3.484269 7.171971 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170358 3.063837 1.389456 3.861819 4.479008 17 C 3.530658 3.653550 1.392063 3.568384 4.867129 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438552 4.369378 2.442786 4.872739 5.810379 20 C 4.704774 4.808438 2.431124 4.633143 6.120549 21 C 4.792441 2.524494 3.429961 5.995695 5.366321 22 C 3.902430 4.459465 6.131048 4.767932 2.429741 23 C 5.047972 5.070695 2.785001 5.169981 6.492468 24 C 4.914443 5.501158 6.979114 5.285140 3.571651 25 C 5.581805 3.461677 4.002645 6.489706 6.150484 26 C 6.144777 6.621391 8.269689 6.568712 4.715926 27 C 5.179958 5.774644 6.983543 5.293217 4.100221 28 C 7.328224 7.754280 9.364841 7.626027 5.958056 29 C 6.537151 7.042584 8.246564 6.554549 5.481920 30 C 7.501972 7.943385 9.359984 7.624926 6.283418 31 C 8.873259 9.269107 10.655309 8.922728 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893615 4.194910 2.997313 35 H 2.149651 4.146343 3.530756 1.086864 2.710147 36 H 2.164139 4.222944 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999832 1.088543 2.728850 38 H 3.215283 2.419910 2.688824 3.745830 3.730909 39 H 3.703458 3.899313 2.122761 3.538937 4.878443 40 H 5.158413 5.039434 3.415549 5.669537 6.460477 41 H 5.578561 5.723173 3.413903 5.318325 6.969990 42 H 4.941071 2.860607 3.749405 6.231304 5.502962 43 H 4.934724 5.316924 7.124215 5.813531 3.485995 44 H 6.437023 4.441219 4.786193 7.210391 7.006829 45 H 6.334592 6.779736 8.538662 6.892036 4.845439 46 H 4.519080 5.192226 6.137598 4.513449 3.686330 47 H 8.268458 8.647571 10.346991 8.606371 6.854278 48 H 6.995145 7.489966 8.494197 6.867041 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739344 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076429 2.419903 0.000000 21 C 3.400167 4.190206 6.804926 4.131253 4.812803 22 C 6.620177 7.215328 1.368360 7.972827 8.486344 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870665 7.705527 1.466535 9.215927 9.074613 25 C 4.521430 4.155514 7.319579 5.120155 4.788836 26 C 9.080989 9.059642 2.503940 10.442280 10.426599 27 C 8.057471 7.472858 2.471646 9.349191 8.840942 28 C 10.267257 10.042526 3.769099 11.619245 11.420363 29 C 9.370711 8.632026 3.747967 10.643851 9.987406 30 C 10.402836 9.856783 4.259227 11.716547 11.226902 31 C 11.743536 11.068678 5.686718 13.041336 12.426952 32 H 2.760634 3.813405 4.307388 3.973678 4.777581 33 H 4.116422 4.455205 3.594605 5.440141 5.706277 34 H 2.947665 4.204126 4.614116 4.235898 5.206707 35 H 4.580966 3.791799 4.031484 5.600560 4.956738 36 H 3.415798 2.923462 5.315199 4.191083 3.782423 37 H 4.580915 4.559256 4.307633 5.533346 5.510797 38 H 3.956542 2.865161 4.874893 5.005969 4.173296 39 H 3.341087 1.079724 6.512566 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835880 3.389798 1.079580 42 H 3.334744 4.694737 7.032616 4.001114 5.209352 43 H 7.531525 8.246993 2.209022 8.875338 9.505990 44 H 5.390818 4.671922 8.060214 5.861207 5.188226 45 H 9.207631 9.455107 2.734137 10.574119 10.798564 46 H 7.291326 6.512905 2.653293 8.536377 7.867833 47 H 11.198416 11.070651 4.643283 12.560335 12.448114 48 H 9.705424 8.710582 4.612886 10.921154 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776065 0.000000 23 C 4.764636 8.792501 0.000000 24 C 7.847679 2.534265 9.728024 0.000000 25 C 2.083976 7.644013 5.216012 8.073972 0.000000 26 C 8.889429 3.026678 11.028801 1.398222 9.189536 27 C 8.047362 3.762482 9.668267 1.398191 7.930204 28 C 9.956614 4.405713 12.120127 2.416767 10.051010 29 C 9.210176 4.942933 10.891595 2.416757 8.909810 30 C 10.106900 5.207368 12.063353 2.792942 9.928107 31 C 11.354483 6.611675 13.326135 4.220453 11.030729 32 H 4.771381 4.225301 4.816042 5.677279 5.910955 33 H 3.243605 3.768912 6.091356 4.608005 3.877969 34 H 2.645236 4.380481 5.192235 5.889991 4.125361 35 H 6.308966 4.833280 5.727501 4.808709 6.486174 36 H 5.978631 5.788416 4.315962 6.336003 6.422913 37 H 6.866782 4.696295 5.918202 5.337361 7.509291 38 H 3.743980 5.581981 5.059078 5.562388 3.225324 39 H 4.678700 7.179798 3.365266 7.308244 4.239142 40 H 4.578294 8.487905 2.155553 9.943328 5.812665 41 H 5.648233 9.350624 2.135559 9.735991 5.304278 42 H 1.077201 6.800843 4.889253 8.190655 3.140515 43 H 7.491657 1.076197 9.758718 2.940267 8.427012 44 H 3.124390 8.493814 5.744399 8.685461 1.076893 45 H 9.011173 2.731423 11.279800 2.155350 9.531895 46 H 7.442442 4.017648 8.758581 2.137561 7.220066 47 H 10.805612 5.067549 13.111052 3.397110 10.958426 48 H 9.558903 5.880371 11.036022 3.397147 9.038915 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110294 8.060307 7.484086 8.363946 33 H 5.678153 4.916067 6.773069 6.146198 6.979740 34 H 6.899070 6.377892 8.126468 7.687814 8.479624 35 H 6.150585 4.565738 7.074603 5.743873 6.905382 36 H 7.639322 6.260880 8.677013 7.486551 8.615069 37 H 6.509507 5.482704 7.585330 6.720867 7.682261 38 H 6.873403 5.226641 7.725617 6.299148 7.480120 39 H 8.690669 6.897235 9.565426 7.963976 9.247135 40 H 11.112743 10.182999 12.338480 11.505091 12.523715 41 H 11.112528 9.370718 12.031886 10.437437 11.729580 42 H 9.166622 8.548632 10.314521 9.767939 10.593206 43 H 2.920528 4.305739 4.253359 5.305677 5.289064 44 H 9.803744 8.399827 10.562413 9.268877 10.321125 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294486 3.328523 0.000000 34 H 9.846678 2.571639 1.773962 0.000000 35 H 8.140997 3.051660 4.215754 4.674947 0.000000 36 H 9.883081 2.508918 4.709122 4.522767 1.771593 37 H 8.980768 2.482549 4.885745 4.825138 1.768737 38 H 8.647601 4.021464 2.527248 3.475702 3.438403 39 H 10.390684 4.256095 4.486575 4.652255 3.442184 40 H 13.875091 4.513945 6.118343 4.702630 6.487312 41 H 12.865174 5.744487 6.555635 6.209512 5.500880 42 H 11.887870 4.687304 3.638437 2.544115 6.700393 43 H 6.623422 5.160311 4.587259 5.141628 5.891200 44 H 11.334420 6.845354 4.764003 5.173198 7.096404 45 H 4.572043 6.840009 5.867573 6.891179 6.631550 46 H 4.589354 5.530699 4.446660 5.899249 3.688196 47 H 2.664816 8.941154 7.651608 8.952896 8.098478 48 H 2.666825 8.004641 6.646443 8.236676 5.947145 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783620 0.000000 39 H 3.023029 4.583709 2.405781 0.000000 40 H 5.021515 6.209479 5.975450 4.938088 0.000000 41 H 4.422103 6.188674 4.731797 2.497905 4.283761 42 H 6.214778 6.991684 4.554496 5.339736 4.212577 43 H 6.831469 5.670340 6.556941 8.231808 9.323959 44 H 7.098649 8.263749 3.744270 4.600339 6.581968 45 H 7.972314 6.748458 7.384606 9.197658 11.157181 46 H 5.406821 4.840960 4.341425 5.882845 9.420594 47 H 9.670489 8.509718 8.744780 10.619196 13.242986 48 H 7.709239 7.107683 6.403298 7.938115 11.838664 41 42 43 44 45 41 H 0.000000 42 H 6.130478 0.000000 43 H 10.389273 7.447239 0.000000 44 H 5.505646 4.152651 9.280200 0.000000 45 H 11.556811 9.167453 2.264007 10.224151 0.000000 46 H 8.351957 8.005095 4.767170 7.662357 4.279379 47 H 13.080876 11.118362 4.706558 11.477684 2.452029 48 H 10.373810 10.204486 6.322580 9.286218 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890157 0.0625084 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335043042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936683267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2358 138. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2650 3. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003620 -0.000002190 2 9 0.000000036 -0.000003647 -0.000001448 3 9 0.000000393 -0.000000422 -0.000001874 4 8 0.000000065 0.000001533 0.000000254 5 7 -0.000000605 -0.000001501 0.000002738 6 7 0.000000389 0.000000101 -0.000001228 7 7 -0.000001286 -0.000000735 0.000003741 8 7 -0.000000928 -0.000001985 0.000004666 9 7 -0.000000078 0.000005713 0.000002266 10 6 -0.000000083 -0.000000719 -0.000000050 11 6 0.000000336 -0.000000546 -0.000002197 12 6 -0.000000369 -0.000001675 0.000001536 13 6 0.000000159 -0.000000340 -0.000001048 14 6 0.000000951 0.000001037 -0.000003390 15 6 0.000000343 -0.000000980 -0.000001565 16 6 0.000000159 -0.000002140 -0.000001218 17 6 0.000000344 0.000001254 -0.000000419 18 6 0.000000109 -0.000000663 -0.000000920 19 6 0.000000325 -0.000002100 -0.000001524 20 6 0.000000349 0.000001295 -0.000000869 21 6 -0.000001155 -0.000003803 0.000003163 22 6 0.000000226 -0.000002363 -0.000001207 23 6 0.000000411 -0.000000319 -0.000001791 24 6 0.000000165 0.000000706 -0.000000240 25 6 -0.000001604 -0.000000394 0.000004932 26 6 0.000000117 0.000000052 -0.000000107 27 6 0.000000092 0.000002657 0.000000202 28 6 -0.000000066 0.000001288 0.000000560 29 6 0.000000140 0.000003904 0.000000948 30 6 0.000000069 0.000003359 0.000001038 31 6 -0.000000345 0.000004160 0.000001580 32 1 0.000000616 -0.000002014 -0.000002864 33 1 -0.000000561 -0.000001675 0.000001658 34 1 -0.000000399 -0.000003403 0.000000506 35 1 0.000000881 0.000002315 -0.000002767 36 1 0.000001064 0.000001350 -0.000003645 37 1 0.000001284 0.000000797 -0.000004760 38 1 -0.000000342 0.000001468 0.000001661 39 1 0.000000211 0.000002599 -0.000000041 40 1 0.000000263 -0.000003441 -0.000002121 41 1 0.000000357 0.000002614 -0.000000756 42 1 -0.000001051 -0.000004631 0.000002534 43 1 0.000000061 -0.000003360 -0.000001197 44 1 -0.000001433 0.000000352 0.000005929 45 1 0.000000007 -0.000001391 -0.000000562 46 1 0.000000200 0.000003124 0.000000191 47 1 -0.000000104 0.000000818 0.000000579 48 1 0.000000039 0.000005371 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000088 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 5.09D-11 DEPred=-2.08D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00142 0.00261 0.00374 0.00430 0.00566 Eigenvalues --- 0.00788 0.00915 0.01136 0.01390 0.01596 Eigenvalues --- 0.01785 0.01848 0.01925 0.02103 0.02117 Eigenvalues --- 0.02179 0.02185 0.02197 0.02218 0.02225 Eigenvalues --- 0.02228 0.02242 0.02255 0.02260 0.02279 Eigenvalues --- 0.02288 0.02314 0.02320 0.02330 0.02382 Eigenvalues --- 0.02509 0.02542 0.02895 0.03380 0.04010 Eigenvalues --- 0.04695 0.04918 0.05122 0.05492 0.05666 Eigenvalues --- 0.05762 0.05872 0.06128 0.06456 0.06916 Eigenvalues --- 0.07513 0.07823 0.08020 0.09221 0.12647 Eigenvalues --- 0.14918 0.15654 0.15742 0.15964 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16022 0.16112 0.16185 0.16675 0.17158 Eigenvalues --- 0.18275 0.18578 0.20195 0.21989 0.22284 Eigenvalues --- 0.22417 0.23076 0.23223 0.23750 0.23979 Eigenvalues --- 0.24405 0.24681 0.24832 0.24990 0.25147 Eigenvalues --- 0.25208 0.25685 0.25832 0.26523 0.26837 Eigenvalues --- 0.27817 0.28571 0.29628 0.30257 0.30690 Eigenvalues --- 0.32392 0.32697 0.33578 0.34548 0.34961 Eigenvalues --- 0.34985 0.35011 0.35249 0.35276 0.35861 Eigenvalues --- 0.35931 0.35945 0.35966 0.36037 0.36053 Eigenvalues --- 0.36143 0.36183 0.36351 0.36494 0.36553 Eigenvalues --- 0.37800 0.40110 0.41608 0.42174 0.42900 Eigenvalues --- 0.43511 0.44594 0.45555 0.45859 0.46393 Eigenvalues --- 0.46809 0.47245 0.47910 0.48181 0.48297 Eigenvalues --- 0.48562 0.49063 0.49914 0.52449 0.53025 Eigenvalues --- 0.53431 0.54238 0.55601 0.58671 0.61368 Eigenvalues --- 0.64573 0.67966 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.35115134D-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= 1.42304909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09219 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 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2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.048998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597360 2.605472 2 9 0 -3.552188 -0.914064 1.745993 3 9 0 -6.931280 -0.946154 -1.482567 4 8 0 -0.781812 0.289150 -1.229441 5 7 0 -2.155307 1.985558 0.792015 6 7 0 1.555541 -1.055270 0.244781 7 7 0 -1.943797 2.720308 -0.320365 8 7 0 -3.759579 3.467989 0.783458 9 7 0 8.629783 0.828623 -1.738299 10 6 0 -1.498917 -0.196732 -0.124178 11 6 0 -0.868849 -1.561543 0.269906 12 6 0 -1.356848 0.807931 1.038774 13 6 0 -2.968062 -0.400400 -0.484617 14 6 0 -0.773316 -2.487967 -0.938978 15 6 0 0.484335 -1.383588 0.891250 16 6 0 -3.928507 -0.752137 0.455816 17 6 0 -3.410416 -0.241562 -1.794935 18 6 0 2.646535 -0.947048 1.074618 19 6 0 -5.262378 -0.941238 0.156328 20 6 0 -4.740107 -0.422371 -2.148870 21 6 0 -3.247907 2.435181 1.424815 22 6 0 2.385729 -1.203393 2.393207 23 6 0 -5.644079 -0.769082 -1.162290 24 6 0 3.940025 -0.573323 0.493293 25 6 0 -2.930754 3.596650 -0.276174 26 6 0 5.115883 -0.571110 1.249850 27 6 0 4.002980 -0.207961 -0.854848 28 6 0 6.321947 -0.210269 0.681427 29 6 0 5.204952 0.153709 -1.433387 30 6 0 6.373595 0.155462 -0.667365 31 6 0 7.618507 0.527076 -1.258879 32 1 0 -1.530346 -1.997884 1.019778 33 1 0 -0.309769 1.097444 1.110567 34 1 0 -1.677483 0.381434 1.984426 35 1 0 -0.088056 -2.064666 -1.668709 36 1 0 -1.750486 -2.615733 -1.401889 37 1 0 -0.402032 -3.464975 -0.634792 38 1 0 -1.000095 1.231843 -1.316859 39 1 0 -2.680057 0.024145 -2.544454 40 1 0 -5.973702 -1.208727 0.922049 41 1 0 -5.077593 -0.298362 -3.166817 42 1 0 -3.619586 1.987766 2.331477 43 1 0 3.059517 -1.180742 3.232073 44 1 0 -3.047970 4.353595 -1.033137 45 1 0 5.093740 -0.861493 2.290911 46 1 0 3.092467 -0.211807 -1.435467 47 1 0 7.227137 -0.212519 1.271155 48 1 0 5.247018 0.436426 -2.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710918 4.673638 0.000000 4 O 4.534389 4.239801 6.277420 0.000000 5 N 4.946645 3.356957 6.048022 2.974991 0.000000 6 N 2.557928 5.325642 8.661510 3.073112 4.828715 7 N 5.862507 4.479443 6.298305 2.843792 1.349808 8 N 7.011589 4.491311 5.888906 4.798319 2.184344 9 N 9.333277 12.789748 15.664033 9.440768 11.138185 10 C 3.794076 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550801 2.878357 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825449 14 C 3.952953 4.172333 6.371279 2.792279 4.991859 15 C 1.745330 4.152656 7.798571 2.983038 4.281204 16 C 5.202573 1.353659 3.579332 3.718341 3.279062 17 C 6.194447 3.607011 3.604234 2.740620 3.636987 18 C 2.535220 6.235061 9.913311 4.311663 5.633625 19 C 6.509650 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788298 3.378340 5.783903 4.210955 1.340288 22 C 1.712068 5.980088 10.094278 5.038311 5.775313 23 C 7.453289 3.585406 1.338215 4.976545 4.855809 24 C 3.974140 7.603855 11.055690 5.099747 6.617415 25 C 6.978971 4.982155 6.172249 4.057859 2.082777 26 C 4.700954 8.689029 12.358838 6.455210 7.721164 27 C 4.959418 8.021440 10.977112 4.825109 6.741526 28 C 6.071266 9.956263 13.448882 7.373211 8.757724 29 C 6.274978 9.377425 12.186068 5.991769 7.904524 30 C 6.752637 10.270801 13.375269 7.178695 8.844276 31 C 8.176438 11.657211 14.625893 8.403740 10.092610 32 H 2.792561 2.406221 6.044664 3.293906 4.038597 33 H 3.253376 3.868231 7.398989 2.520278 2.072736 34 H 3.180035 2.291219 6.433111 3.337616 2.055085 35 H 4.377377 4.998428 6.936529 2.492931 5.170397 36 H 4.823342 4.006366 5.443770 3.066988 5.113608 37 H 3.908453 4.700932 7.049416 3.819855 5.900683 38 H 5.137442 4.527599 6.320608 0.971575 2.519911 39 H 6.387582 4.477586 4.487982 2.324396 3.905704 40 H 6.925838 2.574770 2.601553 5.816207 4.980011 41 H 8.292878 5.180893 2.586985 4.748930 5.424795 42 H 5.645775 2.961072 5.841415 4.859875 2.124632 43 H 2.445002 6.781902 11.049836 6.068072 6.570672 44 H 7.934132 5.977125 6.585546 4.657651 3.120196 45 H 4.433387 8.663242 12.603468 6.945428 7.931020 46 H 4.880079 7.400425 10.050721 3.911962 6.109764 47 H 6.772713 10.812561 14.442368 8.405232 9.648387 48 H 7.094057 9.852385 12.296669 6.157983 8.238315 6 7 8 9 10 6 N 0.000000 7 N 5.178778 0.000000 8 N 7.000038 2.252669 0.000000 9 N 7.584627 10.834648 12.915951 0.000000 10 C 3.194203 2.957284 4.400519 10.307634 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547387 2.418461 3.593634 10.365586 1.543369 13 C 4.628591 3.288604 4.147161 11.729972 1.526363 14 C 2.979509 5.373903 6.881712 10.002848 2.537746 15 C 1.293521 4.919939 6.446722 8.840630 2.524483 16 C 5.496472 4.074237 4.236195 12.846151 2.558862 17 C 5.429852 3.619116 4.531092 12.087800 2.539147 18 C 1.374995 6.038760 7.785603 6.845785 4.380052 19 C 6.819446 4.964588 4.700317 14.132026 3.846636 20 C 6.765006 4.586852 4.969395 13.434564 3.828263 21 C 6.053828 2.197192 1.319030 12.396203 3.519277 22 C 2.308005 6.442336 7.885297 7.758006 4.737201 23 C 7.341408 5.155266 5.028921 14.374546 4.311337 24 C 2.445362 6.791863 8.700591 5.379526 5.486819 25 C 6.483717 1.320611 1.351415 11.976886 4.057462 26 C 3.731033 7.945947 9.762462 4.820351 6.766365 27 C 2.813730 6.650156 8.743796 4.823101 5.550214 28 C 4.860383 8.826913 10.732062 3.501496 7.862258 29 C 4.194769 7.676644 9.811303 3.503990 6.839496 30 C 5.050894 8.710789 10.759132 2.586587 7.899085 31 C 6.443941 9.855391 11.928157 1.159075 9.216229 32 H 3.318409 4.922221 5.907715 10.900659 2.133957 33 H 2.977103 2.711328 4.198532 9.386368 2.147920 34 H 3.942452 3.294437 3.912067 10.968063 2.193712 35 H 2.716935 5.306390 7.078381 9.185678 2.804511 36 H 4.009536 5.447972 6.769333 10.941972 2.747254 37 H 3.226827 6.382290 7.832658 10.061133 3.485010 38 H 3.768405 2.024624 4.126309 9.647526 1.926691 39 H 5.185099 3.571826 4.909218 11.367038 2.702149 40 H 7.561199 5.763770 5.176217 14.982991 4.705574 41 H 7.497358 5.199552 5.614912 13.827615 4.698394 42 H 6.355808 3.221359 2.146398 12.959696 3.911458 43 H 3.346879 7.271255 8.608512 7.731107 5.745609 44 H 7.216731 2.096394 2.142592 12.218536 4.891957 45 H 4.091828 8.317150 9.969859 5.620910 7.052496 46 H 2.428334 5.933355 8.087957 5.642347 4.774988 47 H 5.825005 9.759121 11.597065 3.479685 8.836924 48 H 4.821952 7.846518 10.046338 3.484271 7.171924 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861837 4.479008 17 C 3.530649 3.653558 1.392063 3.568374 4.867125 18 C 3.658291 4.371306 5.852669 4.257274 2.213436 19 C 4.438555 4.369378 2.442786 4.872755 5.810378 20 C 4.704766 4.808447 2.431124 4.633137 6.120544 21 C 4.792445 2.524494 3.429980 5.995706 5.366313 22 C 3.902430 4.459462 6.131048 4.767929 2.429741 23 C 5.047969 5.070700 2.785001 5.169987 6.492465 24 C 4.914443 5.501116 6.979103 5.285153 3.571651 25 C 5.581810 3.461679 4.002655 6.489715 6.150486 26 C 6.144775 6.621371 8.269685 6.568711 4.715925 27 C 5.179959 5.774565 6.983518 5.293251 4.100222 28 C 7.328223 7.754246 9.364833 7.626033 5.958055 29 C 6.537152 7.042501 8.246537 6.554585 5.481920 30 C 7.501972 7.943323 9.359965 7.624948 6.283418 31 C 8.873259 9.269040 10.655287 8.922753 7.692211 32 H 1.090999 2.811238 2.623393 2.156386 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614234 34 H 2.714522 1.085801 2.893620 4.194910 2.997297 35 H 2.149651 4.146338 3.530763 1.086864 2.710146 36 H 2.164139 4.222945 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728850 38 H 3.215284 2.419914 2.688818 3.745825 3.730919 39 H 3.703444 3.899323 2.122760 3.538915 4.878437 40 H 5.158419 5.039432 3.415549 5.669558 6.460477 41 H 5.578550 5.723184 3.413903 5.318312 6.969984 42 H 4.941075 2.860607 3.749428 6.231316 5.502949 43 H 4.934725 5.316923 7.124215 5.813528 3.485995 44 H 6.437029 4.441221 4.786202 7.210401 7.006833 45 H 6.334588 6.779743 8.538666 6.892020 4.845436 46 H 4.519083 5.192123 6.137564 4.513500 3.686331 47 H 8.268456 8.647550 10.346986 8.606370 6.854277 48 H 6.995147 7.489864 8.494163 6.867089 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606972 6.739340 0.000000 19 C 1.380096 2.779701 7.962047 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190245 6.804891 4.131266 4.812846 22 C 6.620173 7.215328 1.368360 7.972822 8.486342 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870652 7.705520 1.466535 9.215917 9.074607 25 C 4.521423 4.155548 7.319561 5.120152 4.788870 26 C 9.080983 9.059641 2.503940 10.442274 10.426598 27 C 8.057447 7.472840 2.471646 9.349173 8.840929 28 C 10.267246 10.042522 3.769098 11.619236 11.420359 29 C 9.370684 8.632007 3.747967 10.643830 9.987391 30 C 10.402816 9.856770 4.259227 11.716531 11.226893 31 C 11.743513 11.068664 5.686718 13.041318 12.426941 32 H 2.760637 3.813390 4.307388 3.973678 4.777566 33 H 4.116420 4.455210 3.594575 5.440141 5.706283 34 H 2.947668 4.204135 4.614081 4.235903 5.206718 35 H 4.580983 3.791797 4.031489 5.600577 4.956739 36 H 3.415822 2.923448 5.315204 4.191106 3.782414 37 H 4.580932 4.559243 4.307644 5.533361 5.510786 38 H 3.956533 2.865158 4.874898 5.005959 4.173291 39 H 3.341087 1.079724 6.512563 3.859348 2.144684 40 H 2.146781 3.858477 8.625557 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334757 4.694777 7.032573 4.001138 5.209399 43 H 7.531520 8.246994 2.209022 8.875332 9.505988 44 H 5.390809 4.671956 8.060200 5.861201 5.188260 45 H 9.207632 9.455111 2.734136 10.574119 10.798566 46 H 7.291295 6.512879 2.653293 8.536353 7.867814 47 H 11.198409 11.070650 4.643283 12.560329 12.448114 48 H 9.705391 8.710556 4.612886 10.921128 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764667 8.792496 0.000000 24 C 7.847623 2.534264 9.728017 0.000000 25 C 2.083977 7.644017 5.216028 8.073930 0.000000 26 C 8.889396 3.026679 11.028798 1.398222 9.189523 27 C 8.047261 3.762479 9.668253 1.398191 7.930106 28 C 9.956562 4.405713 12.120121 2.416766 10.050975 29 C 9.210063 4.942931 10.891580 2.416757 8.909697 30 C 10.106811 5.207367 12.063342 2.792941 9.928027 31 C 11.354384 6.611673 13.326122 4.220453 11.030634 32 H 4.771387 4.225300 4.816033 5.677280 5.910960 33 H 3.243601 3.768916 6.091359 4.607953 3.877968 34 H 2.645235 4.380464 5.192244 5.889943 4.125362 35 H 6.308975 4.833277 5.727512 4.808720 6.486184 36 H 5.978650 5.788414 4.315970 6.336013 6.422926 37 H 6.866791 4.696290 5.918205 5.337385 7.509300 38 H 3.743989 5.582004 5.059069 5.562379 3.225334 39 H 4.678743 7.179800 3.365266 7.308239 4.239190 40 H 4.578296 8.487898 2.155553 9.943317 5.812652 41 H 5.648283 9.350622 2.135559 9.735987 5.304324 42 H 1.077201 6.800817 4.889293 8.190592 3.140516 43 H 7.491640 1.076197 9.758713 2.940266 8.427017 44 H 3.124390 8.493823 5.744413 8.685424 1.076893 45 H 9.011174 2.731426 11.279800 2.155349 9.531918 46 H 7.442318 4.017645 8.758562 2.137561 7.219937 47 H 10.805576 5.067551 13.111049 3.397110 10.958410 48 H 9.558764 5.880368 11.036002 3.397147 9.038766 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110298 8.060308 7.484091 8.363948 33 H 5.678131 4.915968 6.773030 6.146095 6.979665 34 H 6.899040 6.377814 8.126426 7.687732 8.479559 35 H 6.150583 4.565774 7.074607 5.743910 6.905403 36 H 7.639321 6.260909 8.677018 7.486583 8.615088 37 H 6.509509 5.482763 7.585344 6.720930 7.682301 38 H 6.873414 5.226590 7.725615 6.299092 7.480090 39 H 8.690670 6.897218 9.565424 7.963958 9.247125 40 H 11.112736 10.182980 12.338469 11.505070 12.523697 41 H 11.112529 9.370709 12.031886 10.437428 11.729575 42 H 9.166579 8.548531 10.314461 9.767827 10.593113 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803736 8.399730 10.562383 9.268764 10.321047 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294405 3.328529 0.000000 34 H 9.846607 2.571643 1.773962 0.000000 35 H 8.141020 3.051660 4.215741 4.674942 0.000000 36 H 9.883103 2.508919 4.709118 4.522773 1.771593 37 H 8.980813 2.482549 4.885740 4.825136 1.768737 38 H 8.647564 4.021465 2.527253 3.475706 3.438399 39 H 10.390672 4.256077 4.486581 4.652264 3.442169 40 H 13.875072 4.513949 6.118342 4.702633 6.487333 41 H 12.865168 5.744469 6.555642 6.209524 5.500877 42 H 11.887767 4.687311 3.638431 2.544113 6.700403 43 H 6.623419 5.160311 4.587266 5.141613 5.891197 44 H 11.334326 6.845358 4.764003 5.173199 7.096416 45 H 4.572043 6.840006 5.867585 6.891173 6.631533 46 H 4.589354 5.530705 4.446531 5.899154 3.688253 47 H 2.664816 8.941154 7.651584 8.952865 8.098475 48 H 2.666825 8.004647 6.646318 8.236580 5.947195 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920990 4.783617 0.000000 39 H 3.022998 4.583684 2.405784 0.000000 40 H 5.021545 6.209502 5.975438 4.938088 0.000000 41 H 4.422084 6.188656 4.731793 2.497905 4.283761 42 H 6.214802 6.991694 4.554504 5.339777 4.212590 43 H 6.831466 5.670334 6.556965 8.231812 9.323950 44 H 7.098661 8.263758 3.744279 4.600389 6.581951 45 H 7.972300 6.748434 7.384638 9.197664 11.157179 46 H 5.406864 4.841044 4.341342 5.882818 9.420571 47 H 9.670487 8.509720 8.744789 10.619198 13.242978 48 H 7.709282 7.107764 6.403217 7.938090 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389272 7.447210 0.000000 44 H 5.505694 4.152652 9.280210 0.000000 45 H 11.556814 9.167441 2.264016 10.224181 0.000000 46 H 8.351943 8.004976 4.767164 7.662227 4.279379 47 H 13.080878 11.118315 4.706560 11.477673 2.452030 48 H 10.373797 10.204352 6.322575 9.286064 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342695952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944336388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2803 2620. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000003255 -0.000002057 2 9 0.000000101 -0.000003701 -0.000001542 3 9 0.000000462 -0.000000396 -0.000001857 4 8 0.000000027 0.000001398 0.000000354 5 7 -0.000001109 -0.000001836 0.000002385 6 7 0.000000371 0.000000289 -0.000001242 7 7 -0.000000469 -0.000000117 0.000003787 8 7 -0.000001564 -0.000002655 0.000004577 9 7 -0.000000134 0.000005580 0.000002114 10 6 -0.000000017 -0.000000544 -0.000000003 11 6 0.000000431 -0.000000620 -0.000002150 12 6 -0.000000467 -0.000001976 0.000001163 13 6 0.000000244 -0.000000329 -0.000000846 14 6 0.000000984 0.000001023 -0.000003461 15 6 0.000000370 -0.000001213 -0.000001657 16 6 -0.000000004 -0.000002142 -0.000001192 17 6 0.000000267 0.000001334 -0.000000523 18 6 0.000000075 -0.000000558 -0.000000981 19 6 0.000000353 -0.000002102 -0.000001652 20 6 0.000000244 0.000001297 -0.000000869 21 6 -0.000000926 -0.000002934 0.000003479 22 6 0.000000222 -0.000002590 -0.000001182 23 6 0.000000411 -0.000000397 -0.000001571 24 6 0.000000130 0.000000766 -0.000000256 25 6 -0.000001445 -0.000000886 0.000005202 26 6 0.000000082 0.000000076 -0.000000080 27 6 0.000000062 0.000002605 0.000000268 28 6 0.000000009 0.000001339 0.000000568 29 6 0.000000106 0.000003861 0.000000906 30 6 0.000000001 0.000003303 0.000000904 31 6 -0.000000172 0.000004343 0.000001856 32 1 0.000000589 -0.000002009 -0.000002835 33 1 -0.000000585 -0.000001647 0.000001631 34 1 -0.000000386 -0.000003346 0.000000463 35 1 0.000000858 0.000002286 -0.000002749 36 1 0.000001034 0.000001330 -0.000003679 37 1 0.000001282 0.000000741 -0.000004748 38 1 -0.000000334 0.000001593 0.000001747 39 1 0.000000241 0.000002636 -0.000000093 40 1 0.000000311 -0.000003443 -0.000002180 41 1 0.000000377 0.000002632 -0.000000794 42 1 -0.000001005 -0.000004487 0.000002544 43 1 0.000000054 -0.000003440 -0.000001196 44 1 -0.000001439 0.000000317 0.000005930 45 1 0.000000022 -0.000001371 -0.000000559 46 1 0.000000188 0.000003097 0.000000180 47 1 -0.000000105 0.000000819 0.000000583 48 1 0.000000046 0.000005329 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000064 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -3.73D-11 DEPred=-3.05D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00122 0.00215 0.00391 0.00451 0.00571 Eigenvalues --- 0.00784 0.00931 0.01120 0.01396 0.01596 Eigenvalues --- 0.01778 0.01853 0.01921 0.02103 0.02117 Eigenvalues --- 0.02179 0.02185 0.02194 0.02211 0.02227 Eigenvalues --- 0.02230 0.02243 0.02255 0.02262 0.02279 Eigenvalues --- 0.02288 0.02314 0.02320 0.02331 0.02406 Eigenvalues --- 0.02523 0.02550 0.02758 0.03315 0.04008 Eigenvalues --- 0.04832 0.05076 0.05134 0.05497 0.05668 Eigenvalues --- 0.05759 0.05878 0.06125 0.06500 0.06883 Eigenvalues --- 0.07577 0.07850 0.08053 0.09259 0.12668 Eigenvalues --- 0.15036 0.15548 0.15739 0.15966 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16023 0.16102 0.16201 0.16677 0.17183 Eigenvalues --- 0.18370 0.18628 0.20282 0.21929 0.22237 Eigenvalues --- 0.22434 0.23078 0.23266 0.23760 0.23995 Eigenvalues --- 0.24512 0.24695 0.24790 0.24990 0.25149 Eigenvalues --- 0.25221 0.25702 0.25932 0.26365 0.26912 Eigenvalues --- 0.27872 0.28678 0.29649 0.30364 0.30785 Eigenvalues --- 0.32540 0.32727 0.33590 0.34494 0.34959 Eigenvalues --- 0.34988 0.35007 0.35251 0.35295 0.35868 Eigenvalues --- 0.35931 0.35946 0.35977 0.36043 0.36055 Eigenvalues --- 0.36144 0.36178 0.36368 0.36499 0.36580 Eigenvalues --- 0.37803 0.40133 0.41623 0.42167 0.42911 Eigenvalues --- 0.43425 0.44506 0.45161 0.45905 0.46428 Eigenvalues --- 0.46751 0.47238 0.47926 0.48142 0.48269 Eigenvalues --- 0.48592 0.49071 0.49709 0.52426 0.53269 Eigenvalues --- 0.53445 0.54455 0.55694 0.58906 0.61420 Eigenvalues --- 0.65088 0.68204 1.28996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.53138402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44979 0.55021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 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-3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.333379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597336 2.605472 2 9 0 -3.552190 -0.914090 1.745984 3 9 0 -6.931274 -0.946160 -1.482584 4 8 0 -0.781813 0.289169 -1.229430 5 7 0 -2.155323 1.985557 0.792032 6 7 0 1.555545 -1.055265 0.244778 7 7 0 -1.943809 2.720317 -0.320340 8 7 0 -3.759604 3.467978 0.783475 9 7 0 8.629798 0.828576 -1.738314 10 6 0 -1.498919 -0.196724 -0.124173 11 6 0 -0.868846 -1.561535 0.269904 12 6 0 -1.356861 0.807932 1.038787 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773309 -2.487951 -0.938985 15 6 0 0.484339 -1.383577 0.891248 16 6 0 -3.928507 -0.752151 0.455808 17 6 0 -3.410414 -0.241544 -1.794935 18 6 0 2.646538 -0.947037 1.074616 19 6 0 -5.262377 -0.941255 0.156315 20 6 0 -4.740103 -0.422356 -2.148876 21 6 0 -3.247931 2.435168 1.424828 22 6 0 2.385730 -1.203372 2.393207 23 6 0 -5.644075 -0.769085 -1.162302 24 6 0 3.940030 -0.573322 0.493290 25 6 0 -2.930772 3.596652 -0.276149 26 6 0 5.115882 -0.571071 1.249857 27 6 0 4.002994 -0.208007 -0.854865 28 6 0 6.321949 -0.210242 0.681431 29 6 0 5.204970 0.153649 -1.433406 30 6 0 6.373606 0.155439 -0.667374 31 6 0 7.618521 0.527039 -1.258891 32 1 0 -1.530340 -1.997883 1.019774 33 1 0 -0.309783 1.097449 1.110587 34 1 0 -1.677498 0.381427 1.984435 35 1 0 -0.088052 -2.064643 -1.668715 36 1 0 -1.750478 -2.615721 -1.401896 37 1 0 -0.402019 -3.464959 -0.634805 38 1 0 -1.000096 1.231863 -1.316841 39 1 0 -2.680054 0.024176 -2.544448 40 1 0 -5.973701 -1.208758 0.922031 41 1 0 -5.077588 -0.298336 -3.166822 42 1 0 -3.619613 1.987745 2.331485 43 1 0 3.059518 -1.180717 3.232073 44 1 0 -3.047987 4.353603 -1.033107 45 1 0 5.093732 -0.861413 2.290929 46 1 0 3.092487 -0.211881 -1.435492 47 1 0 7.227133 -0.212463 1.271168 48 1 0 5.247043 0.436329 -2.475369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946631 3.356965 6.048020 2.974991 0.000000 6 N 2.557928 5.325647 8.661512 3.073115 4.828730 7 N 5.862490 4.479453 6.298307 2.843793 1.349808 8 N 7.011577 4.491320 5.888899 4.798317 2.184344 9 N 9.333277 12.789764 15.664038 9.440781 11.138228 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383418 3.809134 12 C 3.550788 2.878360 6.364608 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172323 6.371276 2.792281 4.991860 15 C 1.745330 4.152657 7.798572 2.983035 4.281206 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194445 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235067 9.913313 4.311661 5.633635 19 C 6.509650 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788287 3.378349 5.783895 4.210954 1.340288 22 C 1.712068 5.980090 10.094280 5.038303 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055693 5.099750 6.617435 25 C 6.978955 4.982166 6.172248 4.057858 2.082777 26 C 4.700954 8.689032 12.358839 6.455205 7.721164 27 C 4.959419 8.021458 10.977119 4.825128 6.741578 28 C 6.071266 9.956269 13.448883 7.373210 8.757734 29 C 6.274979 9.377443 12.186075 5.991789 7.904580 30 C 6.752638 10.270814 13.375273 7.178705 8.844311 31 C 8.176439 11.657225 14.625898 8.403752 10.092650 32 H 2.792563 2.406215 6.044668 3.293906 4.038597 33 H 3.253356 3.868232 7.398988 2.520279 2.072735 34 H 3.180027 2.291220 6.433107 3.337617 2.055085 35 H 4.377383 4.998420 6.936522 2.492932 5.170398 36 H 4.823347 4.006353 5.443766 3.066993 5.113607 37 H 3.908464 4.700923 7.049415 3.819856 5.900684 38 H 5.137427 4.527603 6.320612 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905696 40 H 6.925839 2.574770 2.601553 5.816207 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645769 2.961081 5.841405 4.859874 2.124632 43 H 2.445002 6.781905 11.049838 6.068063 6.570666 44 H 7.934114 5.977136 6.585547 4.657650 3.120195 45 H 4.433386 8.663239 12.603466 6.945415 7.930999 46 H 4.880081 7.400447 10.050730 3.911996 6.109837 47 H 6.772713 10.812564 14.442367 8.405227 9.648386 48 H 7.094059 9.852408 12.296679 6.158013 8.238388 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834690 12.916004 0.000000 10 C 3.194209 2.957285 4.400518 10.307648 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547402 2.418461 3.593634 10.365620 1.543370 13 C 4.628595 3.288607 4.147158 11.729983 1.526363 14 C 2.979504 5.373905 6.881709 10.002835 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496476 4.074244 4.236198 12.846163 2.558862 17 C 5.429855 3.619114 4.531080 12.087807 2.539147 18 C 1.374995 6.038764 7.785614 6.845785 4.380055 19 C 6.819449 4.964595 4.700318 14.132036 3.846636 20 C 6.765008 4.586850 4.969382 13.434569 3.828263 21 C 6.053844 2.197193 1.319030 12.396252 3.519275 22 C 2.308005 6.442327 7.885295 7.758006 4.737197 23 C 7.341410 5.155269 5.028914 14.374553 4.311337 24 C 2.445362 6.791878 8.700614 5.379526 5.486826 25 C 6.483729 1.320611 1.351415 11.976935 4.057462 26 C 3.731035 7.945941 9.762463 4.820351 6.766364 27 C 2.813728 6.650208 8.743853 4.823101 5.550234 28 C 4.860384 8.826917 10.732074 3.501496 7.862261 29 C 4.194768 7.676701 9.811367 3.503990 6.839516 30 C 5.050894 8.710822 10.759174 2.586587 7.899097 31 C 6.443941 9.855429 11.928206 1.159075 9.216242 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977122 2.711327 4.198532 9.386408 2.147920 34 H 3.942469 3.294437 3.912067 10.968098 2.193712 35 H 2.716931 5.306392 7.078377 9.185667 2.804511 36 H 4.009532 5.447976 6.769330 10.941961 2.747254 37 H 3.226817 6.382291 7.832657 10.061108 3.485010 38 H 3.768409 2.024624 4.126309 9.647546 1.926691 39 H 5.185102 3.571819 4.909203 11.367043 2.702149 40 H 7.561202 5.763778 5.176222 14.983002 4.705574 41 H 7.497360 5.199548 5.614895 13.827618 4.698394 42 H 6.355826 3.221359 2.146397 12.959746 3.911457 43 H 3.346880 7.271243 8.608508 7.731108 5.745605 44 H 7.216741 2.096394 2.142592 12.218585 4.891957 45 H 4.091831 8.317121 9.969835 5.620910 7.052487 46 H 2.428331 5.933433 8.088036 5.642346 4.775018 47 H 5.825007 9.759112 11.597064 3.479685 8.836923 48 H 4.821950 7.846598 10.046425 3.484271 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861830 4.479008 17 C 3.530652 3.653555 1.392063 3.568378 4.867126 18 C 3.658291 4.371316 5.852672 4.257271 2.213436 19 C 4.438554 4.369378 2.442786 4.872749 5.810380 20 C 4.704769 4.808444 2.431123 4.633138 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459459 6.131047 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169984 6.492467 24 C 4.914443 5.501135 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002656 6.489715 6.150486 26 C 6.144777 6.621374 8.269684 6.568715 4.715926 27 C 5.179958 5.774608 6.983533 5.293231 4.100221 28 C 7.328224 7.754257 9.364835 7.626034 5.958056 29 C 6.537152 7.042546 8.246552 6.554565 5.481920 30 C 7.501972 7.943353 9.359974 7.624938 6.283418 31 C 8.873260 9.269072 10.655298 8.922741 7.692211 32 H 1.090999 2.811236 2.623396 2.156386 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714523 1.085801 2.893618 4.194910 2.997304 35 H 2.149651 4.146340 3.530759 1.086864 2.710147 36 H 2.164139 4.222945 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728849 38 H 3.215284 2.419914 2.688821 3.745828 3.730915 39 H 3.703449 3.899319 2.122760 3.538923 4.878439 40 H 5.158417 5.039432 3.415549 5.669550 6.460478 41 H 5.578554 5.723180 3.413903 5.318317 6.969986 42 H 4.941075 2.860607 3.749423 6.231314 5.502955 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334591 6.779729 8.538661 6.892034 4.845438 46 H 4.519081 5.192184 6.137585 4.513468 3.686330 47 H 8.268458 8.647552 10.346986 8.606375 6.854278 48 H 6.995146 7.489921 8.494183 6.867061 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739341 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190234 6.804904 4.131265 4.812835 22 C 6.620174 7.215326 1.368360 7.972824 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705523 1.466535 9.215922 9.074609 25 C 4.521429 4.155541 7.319567 5.120157 4.788863 26 C 9.080984 9.059639 2.503940 10.442275 10.426597 27 C 8.057461 7.472850 2.471646 9.349184 8.840936 28 C 10.267250 10.042522 3.769098 11.619239 11.420359 29 C 9.370700 8.632017 3.747967 10.643842 9.987399 30 C 10.402826 9.856776 4.259227 11.716539 11.226897 31 C 11.743525 11.068670 5.686718 13.041327 12.426946 32 H 2.760637 3.813397 4.307388 3.973679 4.777573 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947666 4.204132 4.614096 4.235901 5.206713 35 H 4.580975 3.791795 4.031488 5.600569 4.956736 36 H 3.415812 2.923454 5.315202 4.191096 3.782417 37 H 4.580927 4.559249 4.307639 5.533356 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334757 4.694766 7.032590 4.001134 5.209387 43 H 7.531521 8.246992 2.209022 8.875334 9.505987 44 H 5.390816 4.671949 8.060205 5.861208 5.188254 45 H 9.207628 9.455106 2.734137 10.574116 10.798562 46 H 7.291315 6.512895 2.653293 8.536368 7.867825 47 H 11.198410 11.070648 4.643283 12.560330 12.448112 48 H 9.705411 8.710572 4.612886 10.921144 10.029308 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764660 8.792498 0.000000 24 C 7.847646 2.534264 9.728020 0.000000 25 C 2.083977 7.644009 5.216027 8.073948 0.000000 26 C 8.889401 3.026678 11.028798 1.398222 9.189518 27 C 8.047316 3.762481 9.668261 1.398192 7.930162 28 C 9.956577 4.405712 12.120123 2.416766 10.050982 29 C 9.210122 4.942933 10.891589 2.416757 8.909759 30 C 10.106851 5.207367 12.063347 2.792942 9.928064 31 C 11.354429 6.611674 13.326129 4.220453 11.030679 32 H 4.771386 4.225301 4.816038 5.677280 5.910960 33 H 3.243601 3.768910 6.091358 4.607976 3.877968 34 H 2.645235 4.380468 5.192240 5.889965 4.125361 35 H 6.308973 4.833280 5.727505 4.808716 6.486182 36 H 5.978646 5.788415 4.315966 6.336009 6.422926 37 H 6.866790 4.696294 5.918204 5.337373 7.509300 38 H 3.743989 5.581992 5.059072 5.562383 3.225334 39 H 4.678731 7.179797 3.365266 7.308240 4.239178 40 H 4.578299 8.487901 2.155553 9.943322 5.812660 41 H 5.648269 9.350621 2.135559 9.735988 5.304314 42 H 1.077201 6.800822 4.889284 8.190618 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427007 44 H 3.124390 8.493813 5.744414 8.685439 1.076893 45 H 9.011155 2.731423 11.279797 2.155349 9.531889 46 H 7.442391 4.017647 8.758574 2.137561 7.220017 47 H 10.805578 5.067549 13.111049 3.397110 10.958402 48 H 9.558842 5.880370 11.036014 3.397147 9.038853 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678133 4.916022 6.773042 6.146150 6.979701 34 H 6.899048 6.377856 8.126441 7.687775 8.479590 35 H 6.150589 4.565754 7.074610 5.743890 6.905394 36 H 7.639325 6.260893 8.677019 7.486566 8.615080 37 H 6.509513 5.482728 7.585341 6.720894 7.682280 38 H 6.873404 5.226621 7.725613 6.299125 7.480105 39 H 8.690666 6.897227 9.565422 7.963968 9.247129 40 H 11.112738 10.182991 12.338473 11.505082 12.523706 41 H 11.112527 9.370714 12.031885 10.437434 11.729578 42 H 9.166588 8.548584 10.314479 9.767885 10.593155 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803728 8.399786 10.562387 9.268827 10.321083 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294443 3.328526 0.000000 34 H 9.846640 2.571641 1.773962 0.000000 35 H 8.141010 3.051660 4.215746 4.674944 0.000000 36 H 9.883093 2.508918 4.709120 4.522770 1.771593 37 H 8.980790 2.482550 4.885742 4.825137 1.768737 38 H 8.647583 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256084 4.486578 4.652260 3.442172 40 H 13.875082 4.513948 6.118342 4.702631 6.487324 41 H 12.865171 5.744477 6.555639 6.209519 5.500876 42 H 11.887813 4.687310 3.638433 2.544113 6.700401 43 H 6.623420 5.160311 4.587257 5.141616 5.891201 44 H 11.334370 6.845359 4.764002 5.173198 7.096414 45 H 4.572043 6.840009 5.867566 6.891165 6.631548 46 H 4.589354 5.530701 4.446606 5.899209 3.688218 47 H 2.664816 8.941155 7.651586 8.952872 8.098482 48 H 2.666825 8.004643 6.646388 8.236633 5.947166 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023011 4.583694 2.405782 0.000000 40 H 5.021532 6.209495 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731795 2.497905 4.283761 42 H 6.214796 6.991693 4.554504 5.339765 4.212590 43 H 6.831469 5.670339 6.556952 8.231807 9.323954 44 H 7.098662 8.263758 3.744279 4.600376 6.581961 45 H 7.972312 6.748455 7.384615 9.197657 11.157177 46 H 5.406838 4.840990 4.341395 5.882834 9.420586 47 H 9.670493 8.509725 8.744779 10.619194 13.242980 48 H 7.709258 7.107715 6.403265 7.938105 11.838653 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505684 4.152652 9.280197 0.000000 45 H 11.556810 9.167428 2.264009 10.224148 0.000000 46 H 8.351952 8.005045 4.767168 7.662309 4.279379 47 H 13.080875 11.118322 4.706558 11.477662 2.452030 48 H 10.373805 10.204426 6.322578 9.286155 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336799278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938439722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000003219 -0.000002062 2 9 0.000000077 -0.000003717 -0.000001496 3 9 0.000000378 -0.000000417 -0.000001878 4 8 0.000000028 0.000001520 0.000000458 5 7 -0.000000936 -0.000001891 0.000002400 6 7 0.000000412 0.000000292 -0.000001209 7 7 -0.000000825 -0.000000170 0.000003870 8 7 -0.000001466 -0.000002401 0.000004444 9 7 -0.000000107 0.000005572 0.000002133 10 6 -0.000000051 -0.000000472 -0.000000184 11 6 0.000000508 -0.000000690 -0.000002139 12 6 -0.000000434 -0.000001940 0.000001119 13 6 0.000000205 -0.000000320 -0.000000894 14 6 0.000000925 0.000001056 -0.000003431 15 6 0.000000269 -0.000001234 -0.000001616 16 6 0.000000182 -0.000002071 -0.000001208 17 6 0.000000269 0.000001289 -0.000000468 18 6 0.000000172 -0.000000489 -0.000000876 19 6 0.000000258 -0.000002115 -0.000001634 20 6 0.000000302 0.000001315 -0.000000888 21 6 -0.000000883 -0.000003092 0.000003496 22 6 0.000000249 -0.000002617 -0.000001355 23 6 0.000000476 -0.000000356 -0.000001632 24 6 0.000000063 0.000000716 -0.000000263 25 6 -0.000001373 -0.000000759 0.000005004 26 6 0.000000011 0.000000063 -0.000000118 27 6 0.000000114 0.000002609 0.000000362 28 6 0.000000027 0.000001304 0.000000528 29 6 0.000000047 0.000003899 0.000000861 30 6 -0.000000058 0.000003226 0.000000995 31 6 -0.000000133 0.000004443 0.000001787 32 1 0.000000589 -0.000002005 -0.000002846 33 1 -0.000000559 -0.000001643 0.000001668 34 1 -0.000000381 -0.000003402 0.000000529 35 1 0.000000864 0.000002292 -0.000002757 36 1 0.000001046 0.000001331 -0.000003690 37 1 0.000001282 0.000000752 -0.000004748 38 1 -0.000000359 0.000001428 0.000001808 39 1 0.000000188 0.000002595 -0.000000074 40 1 0.000000270 -0.000003442 -0.000002143 41 1 0.000000399 0.000002616 -0.000000765 42 1 -0.000001023 -0.000004601 0.000002625 43 1 0.000000037 -0.000003458 -0.000001198 44 1 -0.000001466 0.000000308 0.000005966 45 1 0.000000035 -0.000001399 -0.000000553 46 1 0.000000196 0.000003137 0.000000171 47 1 -0.000000101 0.000000799 0.000000586 48 1 0.000000054 0.000005358 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -2.46D-11 DEPred=-2.33D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00247 0.00376 0.00427 0.00566 Eigenvalues --- 0.00790 0.00909 0.01111 0.01400 0.01597 Eigenvalues --- 0.01772 0.01852 0.01922 0.02104 0.02118 Eigenvalues --- 0.02179 0.02184 0.02193 0.02210 0.02227 Eigenvalues --- 0.02230 0.02241 0.02255 0.02261 0.02280 Eigenvalues --- 0.02288 0.02314 0.02320 0.02331 0.02387 Eigenvalues --- 0.02517 0.02546 0.02764 0.03328 0.04007 Eigenvalues --- 0.04775 0.04947 0.05126 0.05499 0.05663 Eigenvalues --- 0.05763 0.05852 0.06080 0.06488 0.06901 Eigenvalues --- 0.07446 0.07817 0.08044 0.09223 0.12656 Eigenvalues --- 0.14995 0.15494 0.15749 0.15966 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16031 0.16098 0.16196 0.16690 0.17197 Eigenvalues --- 0.18359 0.18631 0.20053 0.21883 0.22241 Eigenvalues --- 0.22412 0.23054 0.23267 0.23766 0.23972 Eigenvalues --- 0.24479 0.24687 0.24802 0.24990 0.25158 Eigenvalues --- 0.25211 0.25703 0.25950 0.26322 0.26799 Eigenvalues --- 0.27862 0.28721 0.29651 0.30307 0.30737 Eigenvalues --- 0.32544 0.32627 0.33560 0.34523 0.34958 Eigenvalues --- 0.34990 0.35003 0.35251 0.35273 0.35867 Eigenvalues --- 0.35929 0.35946 0.35972 0.36035 0.36057 Eigenvalues --- 0.36142 0.36180 0.36351 0.36496 0.36571 Eigenvalues --- 0.37824 0.40112 0.41544 0.42168 0.42912 Eigenvalues --- 0.43454 0.44251 0.45052 0.45934 0.46413 Eigenvalues --- 0.46716 0.47212 0.47885 0.48051 0.48257 Eigenvalues --- 0.48550 0.49057 0.49669 0.52437 0.53406 Eigenvalues --- 0.53505 0.54492 0.55565 0.58709 0.61440 Eigenvalues --- 0.65098 0.68381 1.29072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.33412870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54461613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 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2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 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3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 0.00000 0.00000 -0.90423 D31 1.24492 -0.00000 0.00000 0.00000 0.00000 1.24492 D32 -2.98759 0.00000 0.00000 0.00000 0.00000 -2.98758 D33 -2.96559 0.00000 0.00000 0.00000 0.00000 -2.96559 D34 -0.81643 0.00000 0.00000 0.00000 0.00000 -0.81643 D35 1.23425 0.00000 0.00000 0.00000 0.00000 1.23425 D36 1.19046 -0.00000 0.00000 0.00000 0.00000 1.19047 D37 -2.94356 -0.00000 0.00000 0.00000 0.00000 -2.94356 D38 -0.89289 0.00000 0.00000 0.00000 0.00000 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12870 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03452 -0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 0.00000 0.00000 0.00001 0.00001 1.85594 D64 -1.27466 0.00000 0.00000 0.00001 0.00001 -1.27465 D65 -2.26967 0.00000 0.00000 0.00001 0.00001 -2.26966 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0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03079 0.00000 0.00000 0.00003 0.00003 -3.03075 D90 0.11120 0.00000 0.00000 0.00003 0.00003 0.11123 D91 0.11730 0.00000 0.00000 0.00004 0.00004 0.11734 D92 -3.02390 0.00000 0.00000 0.00004 0.00004 -3.02387 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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=-7.121179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597347 2.605474 2 9 0 -3.552188 -0.914069 1.745991 3 9 0 -6.931278 -0.946158 -1.482571 4 8 0 -0.781812 0.289155 -1.229438 5 7 0 -2.155313 1.985559 0.792017 6 7 0 1.555542 -1.055268 0.244782 7 7 0 -1.943800 2.720311 -0.320361 8 7 0 -3.759590 3.467984 0.783456 9 7 0 8.629786 0.828610 -1.738306 10 6 0 -1.498918 -0.196729 -0.124176 11 6 0 -0.868848 -1.561540 0.269907 12 6 0 -1.356852 0.807933 1.038777 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773313 -2.487963 -0.938976 15 6 0 0.484336 -1.383583 0.891252 16 6 0 -3.928507 -0.752140 0.455814 17 6 0 -3.410415 -0.241559 -1.794935 18 6 0 2.646536 -0.947044 1.074619 19 6 0 -5.262377 -0.941243 0.156325 20 6 0 -4.740105 -0.422369 -2.148872 21 6 0 -3.247914 2.435179 1.424816 22 6 0 2.385730 -1.203385 2.393208 23 6 0 -5.644077 -0.769084 -1.162293 24 6 0 3.940027 -0.573323 0.493293 25 6 0 -2.930762 3.596648 -0.276173 26 6 0 5.115886 -0.571115 1.249848 27 6 0 4.002981 -0.207959 -0.854848 28 6 0 6.321951 -0.210277 0.681424 29 6 0 5.204955 0.153707 -1.433387 30 6 0 6.373598 0.155455 -0.667367 31 6 0 7.618511 0.527066 -1.258882 32 1 0 -1.530344 -1.997882 1.019780 33 1 0 -0.309773 1.097449 1.110570 34 1 0 -1.677487 0.381436 1.984428 35 1 0 -0.088055 -2.064660 -1.668709 36 1 0 -1.750483 -2.615734 -1.401886 37 1 0 -0.402025 -3.464970 -0.634791 38 1 0 -1.000095 1.231848 -1.316855 39 1 0 -2.680056 0.024152 -2.544452 40 1 0 -5.973702 -1.208735 0.922045 41 1 0 -5.077592 -0.298358 -3.166819 42 1 0 -3.619594 1.987763 2.331477 43 1 0 3.059519 -1.180732 3.232074 44 1 0 -3.047979 4.353593 -1.033136 45 1 0 5.093743 -0.861500 2.290909 46 1 0 3.092468 -0.211801 -1.435466 47 1 0 7.227142 -0.212531 1.271151 48 1 0 5.247020 0.436426 -2.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710919 4.673638 0.000000 4 O 4.534385 4.239801 6.277420 0.000000 5 N 4.946640 3.356959 6.048021 2.974991 0.000000 6 N 2.557928 5.325643 8.661511 3.073113 4.828720 7 N 5.862500 4.479447 6.298306 2.843793 1.349808 8 N 7.011584 4.491311 5.888898 4.798318 2.184344 9 N 9.333277 12.789752 15.664033 9.440770 11.138196 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340578 2.383418 3.809134 12 C 3.550796 2.878358 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172330 6.371279 2.792280 4.991860 15 C 1.745330 4.152656 7.798571 2.983037 4.281204 16 C 5.202572 1.353659 3.579331 3.718341 3.279062 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535220 6.235063 9.913312 4.311663 5.633629 19 C 6.509649 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596531 21 C 5.788293 3.378342 5.783900 4.210955 1.340288 22 C 1.712068 5.980089 10.094279 5.038310 5.775314 23 C 7.453289 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603857 11.055691 5.099748 6.617422 25 C 6.978965 4.982157 6.172245 4.057858 2.082776 26 C 4.700954 8.689032 12.358840 6.455212 7.721173 27 C 4.959417 8.021443 10.977113 4.825110 6.741533 28 C 6.071266 9.956267 13.448884 7.373214 8.757735 29 C 6.274978 9.377428 12.186069 5.991771 7.904533 30 C 6.752637 10.270804 13.375270 7.178698 8.844287 31 C 8.176438 11.657214 14.625894 8.403743 10.092622 32 H 2.792562 2.406219 6.044665 3.293906 4.038597 33 H 3.253370 3.868232 7.398988 2.520277 2.072735 34 H 3.180032 2.291220 6.433110 3.337617 2.055085 35 H 4.377380 4.998425 6.936526 2.492931 5.170397 36 H 4.823344 4.006362 5.443770 3.066992 5.113609 37 H 3.908456 4.700930 7.049418 3.819856 5.900684 38 H 5.137437 4.527600 6.320609 0.971575 2.519911 39 H 6.387581 4.477586 4.487982 2.324396 3.905701 40 H 6.925838 2.574770 2.601553 5.816207 4.980012 41 H 8.292878 5.180893 2.586984 4.748930 5.424792 42 H 5.645772 2.961075 5.841412 4.859876 2.124633 43 H 2.445003 6.781904 11.049838 6.068071 6.570673 44 H 7.934125 5.977126 6.585541 4.657650 3.120195 45 H 4.433387 8.663246 12.603470 6.945430 7.931030 46 H 4.880079 7.400426 10.050720 3.911963 6.109768 47 H 6.772713 10.812566 14.442370 8.405235 9.648400 48 H 7.094057 9.852388 12.296669 6.157985 8.238323 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000043 2.252669 0.000000 9 N 7.584627 10.834659 12.915967 0.000000 10 C 3.194205 2.957285 4.400518 10.307637 0.000000 11 C 2.476815 4.454008 5.823764 9.998489 1.554026 12 C 3.547392 2.418461 3.593634 10.365595 1.543370 13 C 4.628593 3.288606 4.147157 11.729974 1.526363 14 C 2.979508 5.373904 6.881709 10.002843 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524483 16 C 5.496473 4.074240 4.236193 12.846154 2.558862 17 C 5.429853 3.619116 4.531084 12.087801 2.539147 18 C 1.374995 6.038762 7.785608 6.845785 4.380054 19 C 6.819447 4.964591 4.700313 14.132028 3.846636 20 C 6.765006 4.586852 4.969386 13.434564 3.828263 21 C 6.053833 2.197193 1.319030 12.396216 3.519276 22 C 2.308005 6.442335 7.885300 7.758006 4.737201 23 C 7.341409 5.155267 5.028914 14.374547 4.311337 24 C 2.445362 6.791868 8.700600 5.379526 5.486821 25 C 6.483721 1.320611 1.351415 11.976900 4.057461 26 C 3.731033 7.945955 9.762474 4.820352 6.766368 27 C 2.813730 6.650162 8.743804 4.823100 5.550216 28 C 4.860383 8.826923 10.732077 3.501497 7.862262 29 C 4.194769 7.676652 9.811314 3.503989 6.839499 30 C 5.050894 8.710799 10.759147 2.586587 7.899089 31 C 6.443941 9.855402 11.928173 1.159075 9.216232 32 H 3.318409 4.922222 5.907713 10.900657 2.133958 33 H 2.977109 2.711326 4.198532 9.386378 2.147920 34 H 3.942456 3.294437 3.912067 10.968072 2.193712 35 H 2.716935 5.306391 7.078377 9.185675 2.804511 36 H 4.009535 5.447976 6.769331 10.941968 2.747255 37 H 3.226823 6.382291 7.832657 10.061123 3.485011 38 H 3.768406 2.024624 4.126309 9.647530 1.926691 39 H 5.185100 3.571825 4.909210 11.367038 2.702149 40 H 7.561200 5.763773 5.176214 14.982994 4.705574 41 H 7.497359 5.199551 5.614902 13.827614 4.698394 42 H 6.355814 3.221360 2.146397 12.959710 3.911458 43 H 3.346879 7.271254 8.608515 7.731107 5.745609 44 H 7.216734 2.096394 2.142592 12.218550 4.891955 45 H 4.091827 8.317158 9.969872 5.620911 7.052498 46 H 2.428335 5.933358 8.087962 5.642345 4.774990 47 H 5.825005 9.759132 11.597082 3.479687 8.836928 48 H 4.821952 7.846526 10.046348 3.484269 7.171927 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861835 4.479008 17 C 3.530650 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371310 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442786 4.872754 5.810379 20 C 4.704767 4.808445 2.431123 4.633138 6.120545 21 C 4.792445 2.524494 3.429979 5.995706 5.366314 22 C 3.902430 4.459463 6.131049 4.767929 2.429741 23 C 5.047970 5.070699 2.785001 5.169986 6.492465 24 C 4.914443 5.501122 6.979105 5.285151 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621379 8.269687 6.568708 4.715925 27 C 5.179959 5.774571 6.983520 5.293249 4.100222 28 C 7.328223 7.754255 9.364835 7.626030 5.958055 29 C 6.537153 7.042508 8.246539 6.554583 5.481920 30 C 7.501972 7.943332 9.359968 7.624945 6.283418 31 C 8.873259 9.269049 10.655290 8.922749 7.692210 32 H 1.090999 2.811238 2.623394 2.156386 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614235 34 H 2.714523 1.085801 2.893620 4.194910 2.997299 35 H 2.149651 4.146338 3.530761 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728849 38 H 3.215284 2.419913 2.688819 3.745827 3.730918 39 H 3.703446 3.899322 2.122760 3.538918 4.878438 40 H 5.158419 5.039432 3.415549 5.669556 6.460478 41 H 5.578551 5.723182 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749427 6.231316 5.502950 43 H 4.934725 5.316924 7.124215 5.813528 3.485995 44 H 6.437028 4.441220 4.786199 7.210399 7.006832 45 H 6.334587 6.779751 8.538669 6.892017 4.845435 46 H 4.519084 5.192127 6.137565 4.513500 3.686332 47 H 8.268456 8.647560 10.346990 8.606366 6.854277 48 H 6.995148 7.489871 8.494164 6.867087 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739341 0.000000 19 C 1.380096 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190242 6.804896 4.131265 4.812843 22 C 6.620174 7.215328 1.368360 7.972824 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870655 7.705521 1.466535 9.215919 9.074608 25 C 4.521422 4.155543 7.319565 5.120150 4.788865 26 C 9.080986 9.059643 2.503940 10.442276 10.426600 27 C 8.057449 7.472840 2.471646 9.349174 8.840929 28 C 10.267249 10.042524 3.769098 11.619239 11.420361 29 C 9.370687 8.632008 3.747967 10.643831 9.987392 30 C 10.402819 9.856772 4.259227 11.716533 11.226894 31 C 11.743516 11.068665 5.686718 13.041320 12.426943 32 H 2.760637 3.813392 4.307388 3.973678 4.777568 33 H 4.116420 4.455208 3.594580 5.440141 5.706281 34 H 2.947668 4.204135 4.614086 4.235903 5.206717 35 H 4.580980 3.791795 4.031489 5.600574 4.956737 36 H 3.415819 2.923452 5.315203 4.191103 3.782417 37 H 4.580932 4.559246 4.307640 5.533362 5.510789 38 H 3.956534 2.865158 4.874898 5.005960 4.173292 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334757 4.694774 7.032579 4.001136 5.209396 43 H 7.531521 8.246994 2.209022 8.875333 9.505989 44 H 5.390808 4.671950 8.060203 5.861199 5.188253 45 H 9.207634 9.455113 2.734136 10.574121 10.798568 46 H 7.291296 6.512879 2.653293 8.536353 7.867813 47 H 11.198413 11.070653 4.643283 12.560332 12.448116 48 H 9.705393 8.710557 4.612886 10.921130 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764665 8.792498 0.000000 24 C 7.847631 2.534264 9.728018 0.000000 25 C 2.083977 7.644018 5.216024 8.073938 0.000000 26 C 8.889408 3.026679 11.028800 1.398222 9.189533 27 C 8.047269 3.762479 9.668253 1.398191 7.930113 28 C 9.956575 4.405713 12.120123 2.416766 10.050988 29 C 9.210073 4.942931 10.891581 2.416757 8.909707 30 C 10.106823 5.207366 12.063343 2.792941 9.928039 31 C 11.354397 6.611673 13.326124 4.220452 11.030649 32 H 4.771387 4.225301 4.816035 5.677280 5.910959 33 H 3.243601 3.768917 6.091359 4.607962 3.877968 34 H 2.645235 4.380467 5.192243 5.889950 4.125361 35 H 6.308974 4.833279 5.727508 4.808720 6.486182 36 H 5.978650 5.788414 4.315970 6.336012 6.422926 37 H 6.866791 4.696288 5.918207 5.337379 7.509299 38 H 3.743990 5.582002 5.059070 5.562381 3.225334 39 H 4.678740 7.179800 3.365265 7.308239 4.239184 40 H 4.578297 8.487900 2.155553 9.943319 5.812651 41 H 5.648278 9.350623 2.135559 9.735988 5.304318 42 H 1.077201 6.800820 4.889291 8.190601 3.140516 43 H 7.491643 1.076197 9.758714 2.940265 8.427017 44 H 3.124390 8.493823 5.744408 8.685431 1.076893 45 H 9.011185 2.731426 11.279802 2.155349 9.531929 46 H 7.442322 4.017644 8.758562 2.137561 7.219940 47 H 10.805590 5.067551 13.111052 3.397110 10.958424 48 H 9.558773 5.880368 11.036003 3.397147 9.038775 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484091 8.363948 33 H 5.678141 4.915975 6.773041 6.146104 6.979676 34 H 6.899049 6.377821 8.126435 7.687739 8.479567 35 H 6.150582 4.565774 7.074606 5.743909 6.905401 36 H 7.639318 6.260909 8.677015 7.486582 8.615086 37 H 6.509501 5.482758 7.585335 6.720923 7.682292 38 H 6.873417 5.226592 7.725620 6.299096 7.480094 39 H 8.690671 6.897218 9.565425 7.963959 9.247126 40 H 11.112739 10.182981 12.338472 11.505071 12.523700 41 H 11.112530 9.370709 12.031887 10.437428 11.729576 42 H 9.166591 8.548539 10.314474 9.767836 10.593126 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803747 8.399737 10.562396 9.268773 10.321059 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294416 3.328529 0.000000 34 H 9.846616 2.571644 1.773962 0.000000 35 H 8.141018 3.051660 4.215743 4.674943 0.000000 36 H 9.883101 2.508918 4.709119 4.522773 1.771593 37 H 8.980804 2.482550 4.885741 4.825137 1.768737 38 H 8.647569 4.021465 2.527252 3.475706 3.438398 39 H 10.390673 4.256079 4.486579 4.652263 3.442169 40 H 13.875074 4.513949 6.118342 4.702633 6.487330 41 H 12.865169 5.744472 6.555640 6.209523 5.500875 42 H 11.887780 4.687311 3.638432 2.544113 6.700402 43 H 6.623418 5.160312 4.587267 5.141616 5.891199 44 H 11.334340 6.845357 4.764002 5.173197 7.096413 45 H 4.572043 6.840005 5.867595 6.891181 6.631531 46 H 4.589354 5.530706 4.446536 5.899159 3.688254 47 H 2.664816 8.941153 7.651596 8.952875 8.098473 48 H 2.666825 8.004647 6.646327 8.236586 5.947194 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023005 4.583688 2.405783 0.000000 40 H 5.021541 6.209502 5.975440 4.938088 0.000000 41 H 4.422089 6.188660 4.731794 2.497905 4.283761 42 H 6.214801 6.991694 4.554505 5.339774 4.212590 43 H 6.831466 5.670333 6.556963 8.231811 9.323952 44 H 7.098661 8.263757 3.744278 4.600381 6.581951 45 H 7.972296 6.748426 7.384641 9.197665 11.157181 46 H 5.406866 4.841040 4.341343 5.882818 9.420571 47 H 9.670484 8.509710 8.744794 10.619200 13.242981 48 H 7.709282 7.107758 6.403220 7.938090 11.838639 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.389272 7.447213 0.000000 44 H 5.505686 4.152652 9.280210 0.000000 45 H 11.556815 9.167453 2.264017 10.224192 0.000000 46 H 8.351943 8.004981 4.767163 7.662230 4.279378 47 H 13.080879 11.118330 4.706560 11.477688 2.452030 48 H 10.373797 10.204361 6.322574 9.286073 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341865838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943506248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3046 369. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003567 -0.000002011 2 9 0.000000091 -0.000003696 -0.000001546 3 9 0.000000474 -0.000000399 -0.000001875 4 8 -0.000000000 0.000001366 0.000000450 5 7 -0.000000783 -0.000001683 0.000002976 6 7 0.000000317 0.000000185 -0.000001264 7 7 -0.000001020 -0.000000469 0.000003685 8 7 -0.000001285 -0.000002419 0.000004822 9 7 -0.000000161 0.000005539 0.000002253 10 6 0.000000016 -0.000000413 -0.000000157 11 6 0.000000446 -0.000000606 -0.000002115 12 6 -0.000000384 -0.000001939 0.000001193 13 6 0.000000192 -0.000000401 -0.000000709 14 6 0.000000990 0.000001066 -0.000003422 15 6 0.000000405 -0.000000970 -0.000001709 16 6 0.000000046 -0.000002109 -0.000001274 17 6 0.000000268 0.000001318 -0.000000511 18 6 0.000000115 -0.000000695 -0.000001013 19 6 0.000000356 -0.000002095 -0.000001719 20 6 0.000000247 0.000001310 -0.000000924 21 6 -0.000001183 -0.000003367 0.000003001 22 6 0.000000066 -0.000002363 -0.000001148 23 6 0.000000358 -0.000000408 -0.000001417 24 6 0.000000157 0.000000742 -0.000000261 25 6 -0.000001364 -0.000000558 0.000004925 26 6 0.000000060 0.000000075 -0.000000079 27 6 0.000000095 0.000002617 0.000000282 28 6 -0.000000023 0.000001341 0.000000498 29 6 0.000000109 0.000003877 0.000000876 30 6 0.000000015 0.000003246 0.000001065 31 6 -0.000000143 0.000004444 0.000001592 32 1 0.000000598 -0.000001986 -0.000002831 33 1 -0.000000545 -0.000001686 0.000001671 34 1 -0.000000371 -0.000003377 0.000000475 35 1 0.000000867 0.000002295 -0.000002753 36 1 0.000001024 0.000001345 -0.000003687 37 1 0.000001272 0.000000740 -0.000004745 38 1 -0.000000352 0.000001553 0.000001767 39 1 0.000000241 0.000002625 -0.000000120 40 1 0.000000322 -0.000003431 -0.000002194 41 1 0.000000391 0.000002631 -0.000000810 42 1 -0.000000954 -0.000004525 0.000002484 43 1 0.000000041 -0.000003419 -0.000001174 44 1 -0.000001483 0.000000398 0.000005916 45 1 0.000000028 -0.000001371 -0.000000540 46 1 0.000000168 0.000003094 0.000000166 47 1 -0.000000102 0.000000815 0.000000597 48 1 0.000000055 0.000005332 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000043 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -1.36D-11 DEPred=-7.12D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00226 0.00383 0.00448 0.00577 Eigenvalues --- 0.00786 0.00907 0.01115 0.01398 0.01597 Eigenvalues --- 0.01800 0.01855 0.01922 0.02104 0.02118 Eigenvalues --- 0.02180 0.02185 0.02196 0.02213 0.02228 Eigenvalues --- 0.02232 0.02243 0.02255 0.02264 0.02278 Eigenvalues --- 0.02288 0.02314 0.02320 0.02330 0.02381 Eigenvalues --- 0.02518 0.02545 0.02911 0.03398 0.04021 Eigenvalues --- 0.04815 0.04996 0.05138 0.05496 0.05667 Eigenvalues --- 0.05761 0.05876 0.06073 0.06520 0.06858 Eigenvalues --- 0.07450 0.07817 0.08054 0.09258 0.12679 Eigenvalues --- 0.15002 0.15490 0.15738 0.15968 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16095 0.16198 0.16705 0.17218 Eigenvalues --- 0.18404 0.18633 0.20204 0.21869 0.22232 Eigenvalues --- 0.22414 0.23093 0.23251 0.23772 0.23985 Eigenvalues --- 0.24517 0.24698 0.24784 0.24990 0.25171 Eigenvalues --- 0.25213 0.25707 0.26030 0.26299 0.26897 Eigenvalues --- 0.27891 0.28678 0.29666 0.30355 0.30875 Eigenvalues --- 0.32556 0.32905 0.33513 0.34503 0.34959 Eigenvalues --- 0.34989 0.34999 0.35249 0.35315 0.35870 Eigenvalues --- 0.35930 0.35947 0.35984 0.36046 0.36057 Eigenvalues --- 0.36148 0.36173 0.36387 0.36503 0.36590 Eigenvalues --- 0.37741 0.40080 0.41479 0.42167 0.42913 Eigenvalues --- 0.43378 0.44294 0.45005 0.45916 0.46378 Eigenvalues --- 0.46760 0.47240 0.47898 0.48080 0.48261 Eigenvalues --- 0.48595 0.49100 0.49655 0.52446 0.53310 Eigenvalues --- 0.53476 0.54495 0.55731 0.58801 0.61504 Eigenvalues --- 0.65052 0.68385 1.29008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.44241988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32406655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04477 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06806 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12628 D3 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86811 0.00000 0.00000 0.00002 0.00002 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00002 0.00002 -0.79134 D7 1.33324 -0.00000 0.00000 0.00002 0.00002 1.33326 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 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D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03075 -0.00000 0.00000 -0.00007 -0.00007 -3.03082 D90 0.11123 -0.00000 0.00000 -0.00007 -0.00007 0.11116 D91 0.11734 -0.00000 0.00000 -0.00008 -0.00008 0.11726 D92 -3.02387 -0.00000 0.00000 -0.00008 -0.00008 -3.02395 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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 0.000073 0.000004 NO Predicted change in Energy=-2.847744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597287 2.605477 2 9 0 -3.552200 -0.914128 1.745971 3 9 0 -6.931261 -0.946177 -1.482622 4 8 0 -0.781812 0.289204 -1.229403 5 7 0 -2.155356 1.985555 0.792063 6 7 0 1.555554 -1.055257 0.244775 7 7 0 -1.943824 2.720338 -0.320291 8 7 0 -3.759652 3.467958 0.783497 9 7 0 8.629824 0.828491 -1.738346 10 6 0 -1.498923 -0.196710 -0.124158 11 6 0 -0.868839 -1.561519 0.269905 12 6 0 -1.356886 0.807933 1.038815 13 6 0 -2.968061 -0.400392 -0.484619 14 6 0 -0.773299 -2.487924 -0.938991 15 6 0 0.484345 -1.383556 0.891248 16 6 0 -3.928509 -0.752172 0.455795 17 6 0 -3.410406 -0.241519 -1.794935 18 6 0 2.646546 -0.947017 1.074613 19 6 0 -5.262375 -0.941285 0.156290 20 6 0 -4.740090 -0.422338 -2.148888 21 6 0 -3.247982 2.435141 1.424842 22 6 0 2.385734 -1.203330 2.393208 23 6 0 -5.644066 -0.769095 -1.162327 24 6 0 3.940040 -0.573319 0.493282 25 6 0 -2.930797 3.596662 -0.276105 26 6 0 5.115883 -0.571018 1.249862 27 6 0 4.003017 -0.208076 -0.854891 28 6 0 6.321954 -0.210209 0.681430 29 6 0 5.204996 0.153559 -1.433438 30 6 0 6.373624 0.155399 -0.667394 31 6 0 7.618542 0.526976 -1.258917 32 1 0 -1.530327 -1.997879 1.019774 33 1 0 -0.309812 1.097459 1.110630 34 1 0 -1.677531 0.381415 1.984454 35 1 0 -0.088051 -2.064602 -1.668722 36 1 0 -1.750469 -2.615701 -1.401898 37 1 0 -0.401996 -3.464931 -0.634822 38 1 0 -1.000093 1.231899 -1.316797 39 1 0 -2.680043 0.024222 -2.544439 40 1 0 -5.973700 -1.208809 0.921997 41 1 0 -5.077571 -0.298302 -3.166834 42 1 0 -3.619682 1.987695 2.331480 43 1 0 3.059521 -1.180667 3.232075 44 1 0 -3.048004 4.353626 -1.033051 45 1 0 5.093725 -0.861300 2.290950 46 1 0 3.092517 -0.211987 -1.435528 47 1 0 7.227131 -0.212390 1.271178 48 1 0 5.247078 0.436182 -2.475416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710926 4.673638 0.000000 4 O 4.534354 4.239801 6.277421 0.000000 5 N 4.946604 3.356974 6.048017 2.974987 0.000000 6 N 2.557928 5.325660 8.661514 3.073118 4.828758 7 N 5.862455 4.479471 6.298324 2.843795 1.349809 8 N 7.011555 4.491333 5.888887 4.798310 2.184345 9 N 9.333279 12.789797 15.664042 9.440802 11.138306 10 C 3.794052 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340581 2.383417 3.809135 12 C 3.550762 2.878362 6.364605 2.396789 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825447 14 C 3.952971 4.172308 6.371265 2.792285 4.991858 15 C 1.745331 4.152664 7.798575 2.983025 4.281210 16 C 5.202571 1.353659 3.579332 3.718341 3.279069 17 C 6.194439 3.607011 3.604234 2.740621 3.636973 18 C 2.535220 6.235083 9.913316 4.311655 5.633655 19 C 6.509654 2.335064 2.339067 4.848680 4.315573 20 C 7.344469 4.101569 2.349372 4.125496 4.596520 21 C 5.788270 3.378354 5.783874 4.210945 1.340287 22 C 1.712068 5.980102 10.094284 5.038284 5.775304 23 C 7.453293 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603884 11.055696 5.099752 6.617473 25 C 6.978925 4.982185 6.172259 4.057855 2.082777 26 C 4.700954 8.689046 12.358839 6.455195 7.721176 27 C 4.959421 8.021490 10.977125 4.825156 6.741663 28 C 6.071266 9.956288 13.448884 7.373207 8.757762 29 C 6.274981 9.377478 12.186082 5.991820 7.904672 30 C 6.752639 10.270843 13.375277 7.178720 8.844375 31 C 8.176440 11.657257 14.625902 8.403770 10.092723 32 H 2.792564 2.406211 6.044680 3.293907 4.038596 33 H 3.253316 3.868233 7.398986 2.520280 2.072735 34 H 3.180013 2.291221 6.433101 3.337617 2.055085 35 H 4.377395 4.998405 6.936500 2.492932 5.170395 36 H 4.823355 4.006328 5.443751 3.067006 5.113604 37 H 3.908486 4.700911 7.049411 3.819858 5.900683 38 H 5.137390 4.527609 6.320623 0.971575 2.519905 39 H 6.387570 4.477586 4.487982 2.324396 3.905684 40 H 6.925845 2.574768 2.601555 5.816208 4.980020 41 H 8.292877 5.180893 2.586983 4.748931 5.424777 42 H 5.645761 2.961072 5.841364 4.859862 2.124632 43 H 2.445002 6.781917 11.049845 6.068042 6.570658 44 H 7.934081 5.977158 6.585569 4.657651 3.120196 45 H 4.433386 8.663245 12.603465 6.945392 7.930978 46 H 4.880084 7.400487 10.050740 3.912046 6.109952 47 H 6.772712 10.812579 14.442366 8.405217 9.648397 48 H 7.094061 9.852449 12.296687 6.158057 8.238507 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000079 2.252669 0.000000 9 N 7.584628 10.834758 12.916098 0.000000 10 C 3.194220 2.957292 4.400514 10.307675 0.000000 11 C 2.476815 4.454013 5.823763 9.998491 1.554026 12 C 3.547433 2.418462 3.593634 10.365685 1.543369 13 C 4.628602 3.288621 4.147152 11.730001 1.526363 14 C 2.979495 5.373911 6.881701 10.002814 2.537745 15 C 1.293520 4.919937 6.446729 8.840630 2.524482 16 C 5.496484 4.074262 4.236201 12.846186 2.558862 17 C 5.429857 3.619122 4.531061 12.087815 2.539148 18 C 1.374995 6.038770 7.785636 6.845786 4.380060 19 C 6.819455 4.964615 4.700318 14.132054 3.846636 20 C 6.765008 4.586861 4.969361 13.434572 3.828263 21 C 6.053874 2.197192 1.319030 12.396345 3.519268 22 C 2.308005 6.442307 7.885294 7.758008 4.737191 23 C 7.341413 5.155285 5.028903 14.374561 4.311337 24 C 2.445362 6.791902 8.700656 5.379527 5.486838 25 C 6.483750 1.320611 1.351415 11.977015 4.057465 26 C 3.731037 7.945934 9.762477 4.820351 6.766366 27 C 2.813727 6.650287 8.743945 4.823101 5.550266 28 C 4.860385 8.826926 10.732107 3.501497 7.862269 29 C 4.194767 7.676788 9.811471 3.503990 6.839550 30 C 5.050895 8.710874 10.759248 2.586587 7.899119 31 C 6.443942 9.855491 11.928292 1.159075 9.216267 32 H 3.318406 4.922228 5.907714 10.900654 2.133958 33 H 2.977160 2.711322 4.198533 9.386485 2.147921 34 H 3.942505 3.294437 3.912067 10.968167 2.193712 35 H 2.716926 5.306394 7.078366 9.185650 2.804507 36 H 4.009527 5.447988 6.769318 10.941944 2.747255 37 H 3.226797 6.382297 7.832652 10.061064 3.485010 38 H 3.768411 2.024624 4.126302 9.647577 1.926693 39 H 5.185101 3.571820 4.909178 11.367046 2.702150 40 H 7.561208 5.763800 5.176229 14.983022 4.705573 41 H 7.497359 5.199555 5.614868 13.827614 4.698395 42 H 6.355859 3.221359 2.146397 12.959847 3.911444 43 H 3.346879 7.271217 8.608505 7.731111 5.745597 44 H 7.216758 2.096395 2.142591 12.218662 4.891963 45 H 4.091834 8.317079 9.969813 5.620909 7.052477 46 H 2.428328 5.933549 8.088157 5.642346 4.775065 47 H 5.825008 9.759103 11.597077 3.479686 8.836925 48 H 4.821948 7.846719 10.046560 3.484271 7.171994 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062879 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170360 3.063835 1.389456 3.861816 4.479012 17 C 3.530656 3.653551 1.392063 3.568377 4.867126 18 C 3.658291 4.371338 5.852676 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872735 5.810384 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792441 2.524493 3.429962 5.995693 5.366324 22 C 3.902429 4.459458 6.131045 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169973 6.492469 24 C 4.914443 5.501172 6.979116 5.285138 3.571651 25 C 5.581813 3.461679 4.002662 6.489716 6.150486 26 C 6.144779 6.621389 8.269686 6.568719 4.715927 27 C 5.179957 5.774682 6.983554 5.293201 4.100220 28 C 7.328225 7.754284 9.364840 7.626032 5.958057 29 C 6.537151 7.042623 8.246575 6.554535 5.481919 30 C 7.501973 7.943408 9.359989 7.624921 6.283419 31 C 8.873260 9.269133 10.655315 8.922722 7.692211 32 H 1.091000 2.811232 2.623403 2.156386 2.110170 33 H 2.844204 1.088737 3.443061 4.155809 2.614240 34 H 2.714526 1.085801 2.893615 4.194911 2.997321 35 H 2.149651 4.146343 3.530745 1.086864 2.710149 36 H 2.164139 4.222944 2.689149 1.088794 3.430903 37 H 2.158576 4.687242 3.999831 1.088543 2.728848 38 H 3.215282 2.419908 2.688829 3.745833 3.730902 39 H 3.703454 3.899314 2.122760 3.538929 4.878436 40 H 5.158414 5.039431 3.415548 5.669532 6.460483 41 H 5.578559 5.723175 3.413903 5.318316 6.969987 42 H 4.941067 2.860606 3.749397 6.231296 5.502966 43 H 4.934724 5.316913 7.124211 5.813537 3.485995 44 H 6.437034 4.441221 4.786216 7.210406 7.006831 45 H 6.334595 6.779717 8.538654 6.892053 4.845441 46 H 4.519079 5.192282 6.137616 4.513421 3.686329 47 H 8.268460 8.647567 10.346986 8.606380 6.854279 48 H 6.995144 7.490017 8.494213 6.867018 6.109787 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779702 7.962059 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400166 4.190210 6.804933 4.131254 4.812808 22 C 6.620180 7.215321 1.368360 7.972831 8.486339 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705523 1.466535 9.215932 9.074609 25 C 4.521445 4.155539 7.319578 5.120174 4.788864 26 C 9.080991 9.059634 2.503940 10.442282 10.426592 27 C 8.057484 7.472860 2.471646 9.349202 8.840942 28 C 10.267260 10.042519 3.769099 11.619248 11.420355 29 C 9.370725 8.632029 3.747967 10.643861 9.987406 30 C 10.402845 9.856781 4.259228 11.716554 11.226898 31 C 11.743546 11.068677 5.686719 13.041343 12.426948 32 H 2.760641 3.813409 4.307387 3.973686 4.777586 33 H 4.116420 4.455206 3.594612 5.440140 5.706278 34 H 2.947663 4.204127 4.614129 4.235897 5.206707 35 H 4.580957 3.791781 4.031489 5.600548 4.956719 36 H 3.415790 2.923458 5.315200 4.191074 3.782415 37 H 4.580918 4.559251 4.307628 5.533347 5.510792 38 H 3.956545 2.865168 4.874884 5.005973 4.173303 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858478 8.625571 1.078824 3.401568 41 H 3.827503 2.159807 8.835875 3.389798 1.079580 42 H 3.334732 4.694731 7.032628 4.001102 5.209345 43 H 7.531527 8.246986 2.209022 8.875342 9.505985 44 H 5.390837 4.671956 8.060209 5.861233 5.188264 45 H 9.207628 9.455095 2.734138 10.574118 10.798554 46 H 7.291345 6.512914 2.653294 8.536391 7.867837 47 H 11.198417 11.070641 4.643283 12.560336 12.448105 48 H 9.705441 8.710589 4.612886 10.921167 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764639 8.792500 0.000000 24 C 7.847694 2.534265 9.728024 0.000000 25 C 2.083977 7.643995 5.216037 8.073977 0.000000 26 C 8.889424 3.026677 11.028798 1.398222 9.189516 27 C 8.047407 3.762483 9.668271 1.398191 7.930246 28 C 9.956616 4.405712 12.120124 2.416767 10.050997 29 C 9.210224 4.942935 10.891599 2.416757 8.909855 30 C 10.106927 5.207369 12.063354 2.792943 9.928125 31 C 11.354515 6.611676 13.326136 4.220454 11.030751 32 H 4.771381 4.225300 4.816048 5.677278 5.910965 33 H 3.243604 3.768899 6.091356 4.608022 3.877965 34 H 2.645235 4.380482 5.192234 5.890010 4.125362 35 H 6.308961 4.833288 5.727484 4.808711 6.486178 36 H 5.978629 5.788419 4.315952 6.336002 6.422930 37 H 6.866782 4.696301 5.918200 5.337351 7.509301 38 H 3.743980 5.581962 5.059083 5.562384 3.225331 39 H 4.678704 7.179786 3.365266 7.308236 4.239167 40 H 4.578293 8.487911 2.155554 9.943334 5.812681 41 H 5.648238 9.350618 2.135559 9.735984 5.304309 42 H 1.077201 6.800843 4.889244 8.190675 3.140515 43 H 7.491645 1.076197 9.758717 2.940267 8.426987 44 H 3.124390 8.493793 5.744434 8.685462 1.076893 45 H 9.011145 2.731420 11.279795 2.155350 9.531850 46 H 7.442508 4.017651 8.758589 2.137561 7.220137 47 H 10.805602 5.067548 13.111048 3.397111 10.958398 48 H 9.558969 5.880373 11.036028 3.397147 9.038985 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381268 2.781682 0.000000 29 C 2.780836 1.382118 2.419212 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110292 8.060307 7.484084 8.363945 33 H 5.678148 4.916115 6.773074 6.146246 6.979768 34 H 6.899075 6.377931 8.126478 7.687853 8.479651 35 H 6.150598 4.565725 7.074613 5.743861 6.905382 36 H 7.639330 6.260869 8.677019 7.486541 8.615067 37 H 6.509513 5.482670 7.585330 6.720834 7.682244 38 H 6.873384 5.226662 7.725604 6.299171 7.480125 39 H 8.690656 6.897233 9.565414 7.963975 9.247129 40 H 11.112747 10.183010 12.338484 11.505102 12.523723 41 H 11.112519 9.370715 12.031877 10.437434 11.729574 42 H 9.166624 8.548678 10.314531 9.767989 10.593239 43 H 2.920525 4.305741 4.253357 5.305679 5.289065 44 H 9.803717 8.399867 10.562393 9.268921 10.321138 45 H 1.081028 3.393032 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141596 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396889 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294517 3.328518 0.000000 34 H 9.846706 2.571637 1.773962 0.000000 35 H 8.140995 3.051660 4.215757 4.674948 0.000000 36 H 9.883079 2.508917 4.709124 4.522765 1.771593 37 H 8.980749 2.482552 4.885745 4.825140 1.768737 38 H 8.647609 4.021465 2.527245 3.475702 3.438400 39 H 10.390678 4.256096 4.486576 4.652256 3.442164 40 H 13.875100 4.513951 6.118340 4.702627 6.487301 41 H 12.865167 5.744492 6.555637 6.209513 5.500861 42 H 11.887907 4.687299 3.638438 2.544113 6.700384 43 H 6.623423 5.160311 4.587242 5.141626 5.891210 44 H 11.334438 6.845367 4.763999 5.173199 7.096412 45 H 4.572043 6.840012 5.867547 6.891167 6.631571 46 H 4.589354 5.530697 4.446730 5.899301 3.688166 47 H 2.664816 8.941155 7.651601 8.952898 8.098493 48 H 2.666825 8.004638 6.646506 8.236726 5.947123 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921012 4.783620 0.000000 39 H 3.023028 4.583702 2.405789 0.000000 40 H 5.021505 6.209482 5.975452 4.938089 0.000000 41 H 4.422097 6.188669 4.731805 2.497906 4.283761 42 H 6.214766 6.991679 4.554492 5.339731 4.212563 43 H 6.831473 5.670348 6.556918 8.231795 9.323965 44 H 7.098674 8.263763 3.744280 4.600373 6.581990 45 H 7.972330 6.748480 7.384574 9.197641 11.157181 46 H 5.406800 4.840908 4.341469 5.882850 9.420609 47 H 9.670499 8.509726 8.744759 10.619182 13.242988 48 H 7.709222 7.107637 6.403335 7.938119 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130471 0.000000 43 H 10.389266 7.447236 0.000000 44 H 5.505689 4.152651 9.280170 0.000000 45 H 11.556800 9.167435 2.264000 10.224099 0.000000 46 H 8.351958 8.005158 4.767174 7.662428 4.279379 47 H 13.080865 11.118361 4.706554 11.477647 2.452028 48 H 10.373809 10.204551 6.322583 9.286290 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327277952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928918356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2483 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000003333 -0.000002228 2 9 0.000000047 -0.000003712 -0.000001665 3 9 0.000000641 -0.000000389 -0.000001727 4 8 0.000000091 0.000001325 0.000000529 5 7 -0.000000887 -0.000001545 0.000002224 6 7 0.000000634 0.000000251 -0.000001518 7 7 -0.000000638 -0.000000496 0.000003905 8 7 -0.000001622 -0.000002649 0.000004576 9 7 0.000000024 0.000005730 0.000002064 10 6 -0.000000100 -0.000000381 -0.000000406 11 6 0.000000399 -0.000000728 -0.000002142 12 6 -0.000000383 -0.000001724 0.000001126 13 6 0.000000361 -0.000000270 -0.000000777 14 6 0.000000959 0.000000997 -0.000003433 15 6 -0.000000095 -0.000001271 -0.000001186 16 6 -0.000000248 -0.000002225 -0.000001096 17 6 0.000000318 0.000001243 -0.000000470 18 6 0.000000024 -0.000000538 -0.000000839 19 6 0.000000871 -0.000002053 -0.000001337 20 6 0.000000219 0.000001329 -0.000000834 21 6 -0.000001083 -0.000002960 0.000003714 22 6 0.000000386 -0.000002471 -0.000001318 23 6 0.000000010 -0.000000409 -0.000001944 24 6 0.000000225 0.000000712 -0.000000103 25 6 -0.000001324 -0.000000726 0.000005136 26 6 -0.000000145 -0.000000011 0.000000018 27 6 0.000000148 0.000002633 0.000000245 28 6 0.000000291 0.000001318 0.000000628 29 6 -0.000000168 0.000003943 0.000000677 30 6 -0.000000084 0.000003294 0.000000991 31 6 -0.000000225 0.000004195 0.000001881 32 1 0.000000584 -0.000001971 -0.000002956 33 1 -0.000000653 -0.000001615 0.000001693 34 1 -0.000000391 -0.000003431 0.000000444 35 1 0.000000896 0.000002283 -0.000002782 36 1 0.000001072 0.000001330 -0.000003668 37 1 0.000001291 0.000000763 -0.000004732 38 1 -0.000000501 0.000001522 0.000001693 39 1 0.000000208 0.000002626 -0.000000102 40 1 0.000000147 -0.000003425 -0.000002248 41 1 0.000000446 0.000002608 -0.000000829 42 1 -0.000000963 -0.000004479 0.000002618 43 1 0.000000004 -0.000003478 -0.000001201 44 1 -0.000001372 0.000000251 0.000005907 45 1 0.000000025 -0.000001386 -0.000000628 46 1 0.000000217 0.000003146 0.000000203 47 1 -0.000000110 0.000000814 0.000000565 48 1 0.000000080 0.000005365 0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000104 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= 8.41D-11 DEPred=-2.85D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00250 0.00379 0.00429 0.00574 Eigenvalues --- 0.00779 0.00909 0.01098 0.01405 0.01596 Eigenvalues --- 0.01786 0.01854 0.01922 0.02103 0.02119 Eigenvalues --- 0.02180 0.02185 0.02196 0.02211 0.02228 Eigenvalues --- 0.02233 0.02242 0.02255 0.02263 0.02280 Eigenvalues --- 0.02289 0.02314 0.02320 0.02332 0.02422 Eigenvalues --- 0.02520 0.02551 0.02860 0.03351 0.04015 Eigenvalues --- 0.04790 0.04956 0.05136 0.05497 0.05666 Eigenvalues --- 0.05763 0.05869 0.06042 0.06504 0.06879 Eigenvalues --- 0.07416 0.07829 0.08069 0.09236 0.12671 Eigenvalues --- 0.14980 0.15483 0.15748 0.15969 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16036 0.16097 0.16194 0.16727 0.17250 Eigenvalues --- 0.18404 0.18631 0.20174 0.21881 0.22259 Eigenvalues --- 0.22415 0.23083 0.23277 0.23788 0.23983 Eigenvalues --- 0.24531 0.24699 0.24800 0.24992 0.25188 Eigenvalues --- 0.25214 0.25714 0.26080 0.26318 0.26943 Eigenvalues --- 0.27921 0.28800 0.29675 0.30355 0.30955 Eigenvalues --- 0.32589 0.32838 0.33494 0.34523 0.34958 Eigenvalues --- 0.34991 0.34998 0.35252 0.35302 0.35871 Eigenvalues --- 0.35930 0.35947 0.35982 0.36043 0.36055 Eigenvalues --- 0.36144 0.36180 0.36385 0.36503 0.36576 Eigenvalues --- 0.37816 0.40072 0.41371 0.42175 0.42912 Eigenvalues --- 0.43403 0.44194 0.44991 0.45907 0.46417 Eigenvalues --- 0.46731 0.47248 0.47912 0.48052 0.48262 Eigenvalues --- 0.48605 0.49112 0.49704 0.52422 0.53397 Eigenvalues --- 0.53483 0.54607 0.55740 0.58708 0.61499 Eigenvalues --- 0.65170 0.68411 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.08699269D-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: 0.50085 0.49915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.832709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597325 2.605472 2 9 0 -3.552192 -0.914097 1.745982 3 9 0 -6.931272 -0.946164 -1.482590 4 8 0 -0.781813 0.289177 -1.229425 5 7 0 -2.155330 1.985557 0.792038 6 7 0 1.555547 -1.055263 0.244777 7 7 0 -1.943815 2.720321 -0.320331 8 7 0 -3.759615 3.467974 0.783481 9 7 0 8.629805 0.828558 -1.738319 10 6 0 -1.498920 -0.196720 -0.124171 11 6 0 -0.868844 -1.561531 0.269903 12 6 0 -1.356866 0.807933 1.038792 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773306 -2.487945 -0.938987 15 6 0 0.484340 -1.383572 0.891248 16 6 0 -3.928508 -0.752155 0.455806 17 6 0 -3.410413 -0.241540 -1.794935 18 6 0 2.646540 -0.947033 1.074615 19 6 0 -5.262376 -0.941261 0.156311 20 6 0 -4.740101 -0.422354 -2.148878 21 6 0 -3.247940 2.435164 1.424833 22 6 0 2.385731 -1.203363 2.393207 23 6 0 -5.644074 -0.769088 -1.162306 24 6 0 3.940033 -0.573321 0.493288 25 6 0 -2.930781 3.596653 -0.276141 26 6 0 5.115882 -0.571062 1.249858 27 6 0 4.003000 -0.208020 -0.854869 28 6 0 6.321951 -0.210238 0.681431 29 6 0 5.204976 0.153632 -1.433411 30 6 0 6.373611 0.155430 -0.667377 31 6 0 7.618526 0.527025 -1.258894 32 1 0 -1.530337 -1.997882 1.019773 33 1 0 -0.309789 1.097453 1.110594 34 1 0 -1.677504 0.381425 1.984438 35 1 0 -0.088051 -2.064633 -1.668718 36 1 0 -1.750476 -2.615717 -1.401897 37 1 0 -0.402012 -3.464952 -0.634809 38 1 0 -1.000098 1.231870 -1.316834 39 1 0 -2.680053 0.024185 -2.544447 40 1 0 -5.973701 -1.208768 0.922025 41 1 0 -5.077586 -0.298330 -3.166824 42 1 0 -3.619623 1.987738 2.331488 43 1 0 3.059518 -1.180708 3.232073 44 1 0 -3.047996 4.353605 -1.033097 45 1 0 5.093731 -0.861394 2.290933 46 1 0 3.092494 -0.211900 -1.435498 47 1 0 7.227134 -0.212452 1.271170 48 1 0 5.247051 0.436301 -2.475377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946625 3.356967 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661513 3.073116 4.828736 7 N 5.862483 4.479455 6.298309 2.843793 1.349808 8 N 7.011571 4.491322 5.888896 4.798317 2.184344 9 N 9.333278 12.789771 15.664040 9.440787 11.138245 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550782 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172321 6.371275 2.792281 4.991860 15 C 1.745330 4.152658 7.798573 2.983033 4.281207 16 C 5.202570 1.353659 3.579331 3.718341 3.279066 17 C 6.194443 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235070 9.913314 4.311661 5.633639 19 C 6.509650 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788282 3.378351 5.783894 4.210953 1.340288 22 C 1.712068 5.980092 10.094280 5.038301 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055694 5.099752 6.617444 25 C 6.978948 4.982168 6.172248 4.057858 2.082776 26 C 4.700953 8.689035 12.358839 6.455205 7.721168 27 C 4.959419 8.021465 10.977122 4.825136 6.741596 28 C 6.071266 9.956273 13.448884 7.373212 8.757742 29 C 6.274980 9.377451 12.186078 5.991797 7.904599 30 C 6.752638 10.270820 13.375275 7.178710 8.844326 31 C 8.176439 11.657232 14.625901 8.403758 10.092666 32 H 2.792563 2.406214 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520279 2.072735 34 H 3.180023 2.291221 6.433106 3.337617 2.055085 35 H 4.377386 4.998417 6.936519 2.492931 5.170397 36 H 4.823348 4.006349 5.443765 3.066996 5.113608 37 H 3.908468 4.700921 7.049416 3.819856 5.900684 38 H 5.137420 4.527604 6.320613 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905694 40 H 6.925840 2.574770 2.601553 5.816208 4.980016 41 H 8.292878 5.180893 2.586984 4.748930 5.424786 42 H 5.645765 2.961083 5.841403 4.859874 2.124632 43 H 2.445002 6.781907 11.049839 6.068060 6.570666 44 H 7.934107 5.977138 6.585547 4.657650 3.120195 45 H 4.433386 8.663240 12.603466 6.945412 7.930996 46 H 4.880082 7.400456 10.050734 3.912007 6.109860 47 H 6.772712 10.812567 14.442368 8.405227 9.648391 48 H 7.094059 9.852417 12.296683 6.158023 8.238413 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834707 12.916025 0.000000 10 C 3.194212 2.957286 4.400517 10.307655 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365634 1.543370 13 C 4.628597 3.288608 4.147157 11.729988 1.526363 14 C 2.979502 5.373905 6.881708 10.002830 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074246 4.236198 12.846169 2.558862 17 C 5.429856 3.619114 4.531077 12.087811 2.539147 18 C 1.374995 6.038767 7.785619 6.845786 4.380057 19 C 6.819450 4.964597 4.700317 14.132041 3.846636 20 C 6.765009 4.586851 4.969379 13.434572 3.828263 21 C 6.053850 2.197193 1.319030 12.396271 3.519275 22 C 2.308005 6.442325 7.885295 7.758007 4.737197 23 C 7.341411 5.155270 5.028912 14.374556 4.311337 24 C 2.445362 6.791886 8.700624 5.379526 5.486829 25 C 6.483734 1.320611 1.351415 11.976955 4.057462 26 C 3.731035 7.945943 9.762468 4.820352 6.766366 27 C 2.813728 6.650226 8.743873 4.823101 5.550241 28 C 4.860384 8.826923 10.732084 3.501497 7.862264 29 C 4.194768 7.676721 9.811390 3.503990 6.839524 30 C 5.050895 8.710836 10.759191 2.586587 7.899103 31 C 6.443941 9.855446 11.928226 1.159075 9.216249 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977130 2.711326 4.198532 9.386423 2.147920 34 H 3.942475 3.294437 3.912067 10.968111 2.193712 35 H 2.716930 5.306391 7.078375 9.185664 2.804510 36 H 4.009531 5.447978 6.769329 10.941957 2.747255 37 H 3.226811 6.382292 7.832656 10.061097 3.485010 38 H 3.768411 2.024624 4.126308 9.647556 1.926692 39 H 5.185102 3.571818 4.909199 11.367046 2.702149 40 H 7.561204 5.763781 5.176223 14.983007 4.705574 41 H 7.497361 5.199548 5.614891 13.827619 4.698394 42 H 6.355832 3.221359 2.146397 12.959765 3.911457 43 H 3.346880 7.271240 8.608509 7.731109 5.745604 44 H 7.216746 2.096394 2.142592 12.218605 4.891957 45 H 4.091831 8.317116 9.969833 5.620910 7.052486 46 H 2.428331 5.933457 8.088061 5.642346 4.775028 47 H 5.825007 9.759115 11.597069 3.479686 8.836925 48 H 4.821950 7.846625 10.046454 3.484270 7.171961 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861828 4.479009 17 C 3.530653 3.653554 1.392063 3.568378 4.867126 18 C 3.658291 4.371321 5.852673 4.257270 2.213436 19 C 4.438554 4.369378 2.442786 4.872747 5.810380 20 C 4.704770 4.808443 2.431123 4.633138 6.120546 21 C 4.792445 2.524494 3.429976 5.995704 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501143 6.979111 5.285145 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144777 6.621378 8.269686 6.568715 4.715926 27 C 5.179958 5.774623 6.983538 5.293225 4.100222 28 C 7.328225 7.754263 9.364837 7.626032 5.958056 29 C 6.537152 7.042561 8.246558 6.554559 5.481920 30 C 7.501973 7.943364 9.359979 7.624934 6.283419 31 C 8.873260 9.269085 10.655303 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714524 1.085801 2.893618 4.194910 2.997307 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745828 3.730913 39 H 3.703450 3.899319 2.122760 3.538924 4.878438 40 H 5.158417 5.039433 3.415549 5.669547 6.460479 41 H 5.578555 5.723179 3.413903 5.318317 6.969987 42 H 4.941075 2.860607 3.749422 6.231313 5.502957 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779727 8.538660 6.892037 4.845438 46 H 4.519081 5.192203 6.137593 4.513459 3.686330 47 H 8.268458 8.647556 10.346987 8.606375 6.854278 48 H 6.995146 7.489941 8.494191 6.867052 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190232 6.804910 4.131265 4.812833 22 C 6.620175 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705524 1.466535 9.215924 9.074610 25 C 4.521430 4.155539 7.319571 5.120158 4.788862 26 C 9.080986 9.059640 2.503940 10.442277 10.426597 27 C 8.057467 7.472854 2.471646 9.349188 8.840939 28 C 10.267253 10.042523 3.769099 11.619242 11.420360 29 C 9.370706 8.632022 3.747967 10.643847 9.987403 30 C 10.402831 9.856779 4.259227 11.716543 11.226899 31 C 11.743530 11.068674 5.686718 13.041331 12.426949 32 H 2.760637 3.813398 4.307388 3.973680 4.777575 33 H 4.116421 4.455207 3.594593 5.440141 5.706280 34 H 2.947666 4.204131 4.614101 4.235901 5.206713 35 H 4.580972 3.791792 4.031488 5.600565 4.956733 36 H 3.415809 2.923456 5.315201 4.191093 3.782418 37 H 4.580926 4.559250 4.307635 5.533356 5.510792 38 H 3.956538 2.865160 4.874896 5.005964 4.173294 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334757 4.694764 7.032596 4.001133 5.209384 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390817 4.671948 8.060207 5.861209 5.188252 45 H 9.207628 9.455105 2.734137 10.574117 10.798561 46 H 7.291322 6.512901 2.653293 8.536374 7.867830 47 H 11.198412 11.070648 4.643284 12.560332 12.448112 48 H 9.705418 8.710578 4.612886 10.921150 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764659 8.792498 0.000000 24 C 7.847656 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216027 8.073957 0.000000 26 C 8.889406 3.026678 11.028799 1.398222 9.189522 27 C 8.047334 3.762481 9.668265 1.398191 7.930181 28 C 9.956586 4.405712 12.120124 2.416767 10.050990 29 C 9.210143 4.942933 10.891593 2.416757 8.909782 30 C 10.106867 5.207367 12.063350 2.792942 9.928080 31 C 11.354447 6.611674 13.326132 4.220453 11.030698 32 H 4.771386 4.225301 4.816039 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607986 3.877967 34 H 2.645235 4.380471 5.192240 5.889973 4.125361 35 H 6.308972 4.833282 5.727502 4.808715 6.486181 36 H 5.978646 5.788416 4.315965 6.336008 6.422927 37 H 6.866790 4.696294 5.918205 5.337367 7.509299 38 H 3.743988 5.581988 5.059073 5.562386 3.225333 39 H 4.678728 7.179795 3.365266 7.308241 4.239175 40 H 4.578300 8.487903 2.155553 9.943325 5.812661 41 H 5.648266 9.350621 2.135559 9.735989 5.304311 42 H 1.077201 6.800824 4.889282 8.190629 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427005 44 H 3.124390 8.493812 5.744414 8.685447 1.076893 45 H 9.011153 2.731422 11.279797 2.155349 9.531885 46 H 7.442415 4.017648 8.758579 2.137561 7.220043 47 H 10.805584 5.067549 13.111050 3.397111 10.958406 48 H 9.558868 5.880371 11.036019 3.397147 9.038882 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678138 4.916040 6.773050 6.146169 6.979715 34 H 6.899053 6.377871 8.126448 7.687790 8.479601 35 H 6.150591 4.565749 7.074610 5.743885 6.905392 36 H 7.639325 6.260889 8.677019 7.486561 8.615077 37 H 6.509510 5.482715 7.585336 6.720880 7.682271 38 H 6.873404 5.226632 7.725615 6.299137 7.480113 39 H 8.690666 6.897230 9.565423 7.963972 9.247132 40 H 11.112740 10.182996 12.338476 11.505087 12.523711 41 H 11.112527 9.370716 12.031885 10.437436 11.729579 42 H 9.166594 8.548603 10.314488 9.767905 10.593171 43 H 2.920527 4.305738 4.253357 5.305676 5.289063 44 H 9.803731 8.399805 10.562394 9.268850 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294459 3.328525 0.000000 34 H 9.846653 2.571641 1.773962 0.000000 35 H 8.141007 3.051660 4.215748 4.674945 0.000000 36 H 9.883091 2.508917 4.709121 4.522770 1.771593 37 H 8.980779 2.482550 4.885742 4.825138 1.768737 38 H 8.647592 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256086 4.486578 4.652260 3.442170 40 H 13.875087 4.513949 6.118342 4.702632 6.487320 41 H 12.865173 5.744479 6.555639 6.209519 5.500873 42 H 11.887831 4.687310 3.638433 2.544113 6.700400 43 H 6.623420 5.160312 4.587256 5.141618 5.891203 44 H 11.334390 6.845359 4.764002 5.173198 7.096412 45 H 4.572043 6.840009 5.867564 6.891165 6.631552 46 H 4.589354 5.530701 4.446630 5.899227 3.688208 47 H 2.664816 8.941155 7.651590 8.952877 8.098485 48 H 2.666825 8.004643 6.646411 8.236651 5.947158 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023015 4.583696 2.405782 0.000000 40 H 5.021528 6.209494 5.975444 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497906 4.283761 42 H 6.214795 6.991693 4.554503 5.339763 4.212590 43 H 6.831469 5.670339 6.556948 8.231806 9.323956 44 H 7.098663 8.263758 3.744278 4.600373 6.581963 45 H 7.972315 6.748457 7.384611 9.197655 11.157178 46 H 5.406831 4.840973 4.341412 5.882839 9.420592 47 H 9.670493 8.509722 8.744779 10.619194 13.242982 48 H 7.709252 7.107698 6.403282 7.938110 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130513 0.000000 43 H 10.389270 7.447216 0.000000 44 H 5.505681 4.152651 9.280195 0.000000 45 H 11.556809 9.167428 2.264007 10.224143 0.000000 46 H 8.351955 8.005067 4.767169 7.662334 4.279379 47 H 13.080875 11.118329 4.706557 11.477665 2.452030 48 H 10.373809 10.204451 6.322579 9.286186 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334122314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935762771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003352 -0.000002052 2 9 0.000000091 -0.000003716 -0.000001476 3 9 0.000000410 -0.000000411 -0.000001880 4 8 0.000000019 0.000001482 0.000000467 5 7 -0.000000850 -0.000001871 0.000002634 6 7 0.000000373 0.000000215 -0.000001199 7 7 -0.000000981 -0.000000211 0.000003824 8 7 -0.000001388 -0.000002402 0.000004542 9 7 -0.000000138 0.000005527 0.000002185 10 6 -0.000000001 -0.000000401 -0.000000199 11 6 0.000000499 -0.000000675 -0.000002149 12 6 -0.000000409 -0.000001953 0.000001172 13 6 0.000000181 -0.000000352 -0.000000823 14 6 0.000000952 0.000001071 -0.000003423 15 6 0.000000280 -0.000001130 -0.000001659 16 6 0.000000197 -0.000002053 -0.000001257 17 6 0.000000241 0.000001291 -0.000000490 18 6 0.000000212 -0.000000550 -0.000000900 19 6 0.000000256 -0.000002122 -0.000001680 20 6 0.000000326 0.000001318 -0.000000906 21 6 -0.000001000 -0.000003198 0.000003325 22 6 0.000000180 -0.000002507 -0.000001312 23 6 0.000000415 -0.000000379 -0.000001562 24 6 0.000000100 0.000000719 -0.000000245 25 6 -0.000001303 -0.000000676 0.000004903 26 6 -0.000000016 0.000000076 -0.000000125 27 6 0.000000108 0.000002603 0.000000352 28 6 -0.000000009 0.000001306 0.000000556 29 6 0.000000012 0.000003876 0.000000843 30 6 -0.000000060 0.000003212 0.000001053 31 6 -0.000000049 0.000004507 0.000001663 32 1 0.000000581 -0.000002001 -0.000002815 33 1 -0.000000566 -0.000001664 0.000001675 34 1 -0.000000371 -0.000003386 0.000000493 35 1 0.000000860 0.000002292 -0.000002746 36 1 0.000001038 0.000001334 -0.000003695 37 1 0.000001275 0.000000737 -0.000004745 38 1 -0.000000368 0.000001467 0.000001776 39 1 0.000000194 0.000002609 -0.000000082 40 1 0.000000279 -0.000003446 -0.000002147 41 1 0.000000401 0.000002625 -0.000000775 42 1 -0.000001011 -0.000004612 0.000002596 43 1 0.000000040 -0.000003441 -0.000001195 44 1 -0.000001482 0.000000337 0.000005964 45 1 0.000000038 -0.000001381 -0.000000541 46 1 0.000000193 0.000003120 0.000000163 47 1 -0.000000088 0.000000814 0.000000596 48 1 0.000000067 0.000005348 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -2.32D-11 DEPred=-2.83D-11 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00222 0.00383 0.00453 0.00582 Eigenvalues --- 0.00780 0.00915 0.01141 0.01400 0.01596 Eigenvalues --- 0.01812 0.01856 0.01921 0.02104 0.02118 Eigenvalues --- 0.02180 0.02185 0.02197 0.02213 0.02228 Eigenvalues --- 0.02234 0.02243 0.02255 0.02265 0.02280 Eigenvalues --- 0.02289 0.02314 0.02320 0.02331 0.02405 Eigenvalues --- 0.02523 0.02550 0.02880 0.03391 0.04024 Eigenvalues --- 0.04833 0.05038 0.05143 0.05493 0.05669 Eigenvalues --- 0.05765 0.05894 0.06058 0.06508 0.06870 Eigenvalues --- 0.07450 0.07854 0.08088 0.09267 0.12690 Eigenvalues --- 0.15046 0.15545 0.15744 0.15970 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16039 0.16093 0.16210 0.16758 0.17279 Eigenvalues --- 0.18450 0.18653 0.20282 0.21872 0.22248 Eigenvalues --- 0.22421 0.23088 0.23338 0.23789 0.24005 Eigenvalues --- 0.24599 0.24700 0.24838 0.24995 0.25187 Eigenvalues --- 0.25213 0.25720 0.26139 0.26332 0.26987 Eigenvalues --- 0.27942 0.28857 0.29690 0.30420 0.31044 Eigenvalues --- 0.32583 0.33043 0.33487 0.34516 0.34957 Eigenvalues --- 0.34993 0.34998 0.35252 0.35331 0.35875 Eigenvalues --- 0.35931 0.35947 0.35991 0.36044 0.36058 Eigenvalues --- 0.36144 0.36179 0.36376 0.36509 0.36590 Eigenvalues --- 0.37782 0.40082 0.41346 0.42187 0.42914 Eigenvalues --- 0.43424 0.44166 0.44990 0.45958 0.46498 Eigenvalues --- 0.46754 0.47251 0.47924 0.48061 0.48259 Eigenvalues --- 0.48587 0.49149 0.49732 0.52434 0.53489 Eigenvalues --- 0.53538 0.54790 0.55830 0.58781 0.61547 Eigenvalues --- 0.65413 0.68640 1.29082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.82714043D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69751 0.30249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.289776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597309 2.605474 2 9 0 -3.552194 -0.914108 1.745978 3 9 0 -6.931268 -0.946170 -1.482601 4 8 0 -0.781813 0.289187 -1.229418 5 7 0 -2.155340 1.985557 0.792047 6 7 0 1.555550 -1.055260 0.244777 7 7 0 -1.943821 2.720326 -0.320318 8 7 0 -3.759631 3.467967 0.783487 9 7 0 8.629813 0.828532 -1.738329 10 6 0 -1.498922 -0.196716 -0.124167 11 6 0 -0.868842 -1.561526 0.269904 12 6 0 -1.356873 0.807934 1.038800 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773302 -2.487937 -0.938988 15 6 0 0.484342 -1.383565 0.891249 16 6 0 -3.928508 -0.752161 0.455802 17 6 0 -3.410411 -0.241532 -1.794935 18 6 0 2.646542 -0.947027 1.074615 19 6 0 -5.262376 -0.941270 0.156303 20 6 0 -4.740097 -0.422348 -2.148881 21 6 0 -3.247955 2.435157 1.424838 22 6 0 2.385732 -1.203351 2.393207 23 6 0 -5.644071 -0.769091 -1.162314 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930791 3.596654 -0.276130 26 6 0 5.115884 -0.571050 1.249859 27 6 0 4.003006 -0.208038 -0.854876 28 6 0 6.321953 -0.210231 0.681431 29 6 0 5.204984 0.153608 -1.433420 30 6 0 6.373616 0.155417 -0.667383 31 6 0 7.618533 0.527006 -1.258902 32 1 0 -1.530334 -1.997880 1.019773 33 1 0 -0.309797 1.097457 1.110606 34 1 0 -1.677513 0.381423 1.984443 35 1 0 -0.088050 -2.064622 -1.668719 36 1 0 -1.750472 -2.615711 -1.401897 37 1 0 -0.402005 -3.464943 -0.634813 38 1 0 -1.000098 1.231881 -1.316823 39 1 0 -2.680050 0.024199 -2.544444 40 1 0 -5.973701 -1.208783 0.922015 41 1 0 -5.077580 -0.298321 -3.166828 42 1 0 -3.619642 1.987726 2.331488 43 1 0 3.059520 -1.180693 3.232073 44 1 0 -3.048005 4.353608 -1.033084 45 1 0 5.093730 -0.861366 2.290938 46 1 0 3.092502 -0.211926 -1.435508 47 1 0 7.227134 -0.212436 1.271172 48 1 0 5.247061 0.436262 -2.475389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534367 4.239801 6.277421 0.000000 5 N 4.946617 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828745 7 N 5.862473 4.479460 6.298311 2.843793 1.349808 8 N 7.011565 4.491325 5.888891 4.798315 2.184344 9 N 9.333278 12.789780 15.664042 9.440793 11.138269 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550775 2.878362 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952965 4.172316 6.371272 2.792283 4.991860 15 C 1.745331 4.152659 7.798574 2.983031 4.281208 16 C 5.202570 1.353659 3.579331 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235074 9.913315 4.311660 5.633646 19 C 6.509651 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788277 3.378353 5.783889 4.210952 1.340288 22 C 1.712068 5.980096 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976546 4.855806 24 C 3.974140 7.603873 11.055695 5.099754 6.617456 25 C 6.978940 4.982172 6.172248 4.057856 2.082776 26 C 4.700953 8.689039 12.358840 6.455203 7.721174 27 C 4.959419 8.021473 10.977123 4.825144 6.741621 28 C 6.071266 9.956279 13.448885 7.373212 8.757752 29 C 6.274980 9.377460 12.186080 5.991806 7.904626 30 C 6.752638 10.270828 13.375277 7.178715 8.844345 31 C 8.176439 11.657241 14.625902 8.403764 10.092689 32 H 2.792564 2.406212 6.044672 3.293906 4.038596 33 H 3.253338 3.868234 7.398987 2.520280 2.072735 34 H 3.180019 2.291222 6.433105 3.337617 2.055085 35 H 4.377389 4.998413 6.936513 2.492932 5.170397 36 H 4.823351 4.006342 5.443761 3.067000 5.113607 37 H 3.908474 4.700917 7.049414 3.819857 5.900684 38 H 5.137411 4.527606 6.320615 0.971575 2.519909 39 H 6.387575 4.477586 4.487982 2.324396 3.905691 40 H 6.925842 2.574770 2.601553 5.816208 4.980018 41 H 8.292878 5.180893 2.586984 4.748930 5.424783 42 H 5.645762 2.961083 5.841395 4.859872 2.124632 43 H 2.445002 6.781911 11.049842 6.068055 6.570665 44 H 7.934098 5.977142 6.585549 4.657649 3.120195 45 H 4.433385 8.663242 12.603466 6.945407 7.930994 46 H 4.880082 7.400466 10.050736 3.912020 6.109892 47 H 6.772712 10.812572 14.442368 8.405225 9.648397 48 H 7.094059 9.852428 12.296685 6.158036 8.238447 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000067 2.252669 0.000000 9 N 7.584628 10.834729 12.916055 0.000000 10 C 3.194215 2.957287 4.400516 10.307663 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547418 2.418461 3.593634 10.365653 1.543370 13 C 4.628599 3.288610 4.147154 11.729993 1.526363 14 C 2.979499 5.373907 6.881706 10.002824 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074250 4.236198 12.846175 2.558862 17 C 5.429856 3.619114 4.531070 12.087813 2.539147 18 C 1.374995 6.038771 7.785627 6.845786 4.380059 19 C 6.819452 4.964601 4.700316 14.132046 3.846636 20 C 6.765009 4.586852 4.969371 13.434573 3.828264 21 C 6.053859 2.197193 1.319030 12.396299 3.519274 22 C 2.308005 6.442321 7.885297 7.758007 4.737195 23 C 7.341412 5.155272 5.028907 14.374559 4.311337 24 C 2.445362 6.791895 8.700637 5.379526 5.486833 25 C 6.483741 1.320611 1.351415 11.976981 4.057462 26 C 3.731036 7.945945 9.762475 4.820352 6.766367 27 C 2.813728 6.650250 8.743900 4.823101 5.550250 28 C 4.860385 8.826929 10.732096 3.501497 7.862267 29 C 4.194768 7.676747 9.811420 3.503990 6.839534 30 C 5.050895 8.710854 10.759215 2.586587 7.899110 31 C 6.443942 9.855466 11.928253 1.159075 9.216256 32 H 3.318407 4.922223 5.907713 10.900656 2.133958 33 H 2.977141 2.711324 4.198532 9.386446 2.147920 34 H 3.942485 3.294437 3.912067 10.968131 2.193712 35 H 2.716928 5.306392 7.078373 9.185658 2.804510 36 H 4.009529 5.447981 6.769325 10.941952 2.747256 37 H 3.226805 6.382293 7.832654 10.061084 3.485010 38 H 3.768413 2.024624 4.126306 9.647566 1.926692 39 H 5.185102 3.571816 4.909191 11.367047 2.702150 40 H 7.561206 5.763785 5.176223 14.983013 4.705574 41 H 7.497361 5.199548 5.614882 13.827618 4.698394 42 H 6.355842 3.221359 2.146397 12.959794 3.911455 43 H 3.346880 7.271235 8.608510 7.731109 5.745602 44 H 7.216751 2.096394 2.142592 12.218631 4.891957 45 H 4.091832 8.317108 9.969831 5.620910 7.052485 46 H 2.428330 5.933490 8.088095 5.642346 4.775041 47 H 5.825008 9.759116 11.597078 3.479687 8.836926 48 H 4.821950 7.846660 10.046492 3.484270 7.171973 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861824 4.479010 17 C 3.530654 3.653553 1.392063 3.568378 4.867127 18 C 3.658291 4.371328 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872743 5.810381 20 C 4.704771 4.808442 2.431123 4.633137 6.120547 21 C 4.792444 2.524494 3.429973 5.995701 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169980 6.492468 24 C 4.914443 5.501154 6.979113 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144778 6.621384 8.269687 6.568715 4.715926 27 C 5.179958 5.774644 6.983544 5.293216 4.100221 28 C 7.328225 7.754273 9.364839 7.626031 5.958057 29 C 6.537152 7.042583 8.246564 6.554550 5.481920 30 C 7.501973 7.943381 9.359983 7.624929 6.283419 31 C 8.873260 9.269103 10.655308 8.922731 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893617 4.194910 2.997311 35 H 2.149651 4.146341 3.530753 1.086864 2.710148 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419912 2.688822 3.745830 3.730911 39 H 3.703451 3.899317 2.122760 3.538927 4.878438 40 H 5.158416 5.039433 3.415549 5.669542 6.460480 41 H 5.578556 5.723178 3.413903 5.318317 6.969987 42 H 4.941074 2.860607 3.749417 6.231310 5.502960 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006831 45 H 6.334592 6.779726 8.538659 6.892040 4.845439 46 H 4.519081 5.192230 6.137601 4.513446 3.686330 47 H 8.268459 8.647563 10.346988 8.606376 6.854279 48 H 6.995146 7.489968 8.494199 6.867041 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190226 6.804919 4.131263 4.812826 22 C 6.620177 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705525 1.466535 9.215928 9.074611 25 C 4.521432 4.155536 7.319576 5.120160 4.788859 26 C 9.080989 9.059639 2.503940 10.442279 10.426596 27 C 8.057473 7.472857 2.471646 9.349193 8.840941 28 C 10.267256 10.042523 3.769099 11.619244 11.420360 29 C 9.370713 8.632025 3.747967 10.643852 9.987405 30 C 10.402837 9.856781 4.259227 11.716548 11.226900 31 C 11.743536 11.068676 5.686718 13.041336 12.426950 32 H 2.760638 3.813401 4.307388 3.973681 4.777578 33 H 4.116421 4.455207 3.594601 5.440141 5.706279 34 H 2.947666 4.204130 4.614111 4.235900 5.206711 35 H 4.580968 3.791790 4.031488 5.600560 4.956729 36 H 3.415803 2.923457 5.315200 4.191087 3.782418 37 H 4.580923 4.559251 4.307631 5.533353 5.510792 38 H 3.956540 2.865161 4.874894 5.005966 4.173295 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334753 4.694757 7.032607 4.001128 5.209375 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390820 4.671945 8.060211 5.861213 5.188251 45 H 9.207629 9.455102 2.734137 10.574118 10.798559 46 H 7.291330 6.512906 2.653294 8.536380 7.867833 47 H 11.198415 11.070647 4.643284 12.560334 12.448111 48 H 9.705427 8.710582 4.612886 10.921157 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764654 8.792500 0.000000 24 C 7.847671 2.534264 9.728023 0.000000 25 C 2.083976 7.644006 5.216027 8.073967 0.000000 26 C 8.889414 3.026677 11.028799 1.398222 9.189525 27 C 8.047360 3.762482 9.668267 1.398191 7.930206 28 C 9.956599 4.405712 12.120125 2.416767 10.050998 29 C 9.210173 4.942933 10.891596 2.416757 8.909810 30 C 10.106890 5.207368 12.063352 2.792942 9.928100 31 C 11.354473 6.611675 13.326135 4.220453 11.030722 32 H 4.771385 4.225301 4.816042 5.677279 5.910960 33 H 3.243602 3.768908 6.091357 4.608000 3.877967 34 H 2.645235 4.380475 5.192238 5.889986 4.125361 35 H 6.308970 4.833283 5.727496 4.808713 6.486179 36 H 5.978642 5.788416 4.315961 6.336005 6.422927 37 H 6.866788 4.696295 5.918203 5.337360 7.509299 38 H 3.743987 5.581982 5.059075 5.562389 3.225332 39 H 4.678722 7.179793 3.365266 7.308240 4.239170 40 H 4.578299 8.487907 2.155553 9.943329 5.812665 41 H 5.648259 9.350621 2.135559 9.735988 5.304307 42 H 1.077201 6.800831 4.889274 8.190645 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427002 44 H 3.124390 8.493808 5.744415 8.685456 1.076893 45 H 9.011154 2.731421 11.279797 2.155349 9.531878 46 H 7.442447 4.017649 8.758583 2.137561 7.220076 47 H 10.805594 5.067548 13.111050 3.397111 10.958410 48 H 9.558904 5.880371 11.036023 3.397147 9.038921 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678144 4.916067 6.773061 6.146197 6.979735 34 H 6.899062 6.377891 8.126460 7.687812 8.479619 35 H 6.150592 4.565740 7.074610 5.743876 6.905388 36 H 7.639325 6.260882 8.677018 7.486554 8.615073 37 H 6.509509 5.482699 7.585332 6.720864 7.682260 38 H 6.873401 5.226644 7.725615 6.299152 7.480121 39 H 8.690664 6.897232 9.565421 7.963974 9.247132 40 H 11.112743 10.183001 12.338480 11.505093 12.523716 41 H 11.112525 9.370716 12.031883 10.437436 11.729578 42 H 9.166605 8.548629 10.314505 9.767934 10.593195 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803732 8.399829 10.562400 9.268878 10.321119 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294481 3.328523 0.000000 34 H 9.846672 2.571639 1.773962 0.000000 35 H 8.141002 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508917 4.709122 4.522768 1.771593 37 H 8.980767 2.482550 4.885743 4.825138 1.768737 38 H 8.647601 4.021465 2.527250 3.475705 3.438400 39 H 10.390681 4.256089 4.486577 4.652258 3.442169 40 H 13.875092 4.513949 6.118342 4.702631 6.487314 41 H 12.865172 5.744483 6.555638 6.209517 5.500869 42 H 11.887858 4.687308 3.638434 2.544113 6.700397 43 H 6.623421 5.160312 4.587253 5.141621 5.891204 44 H 11.334413 6.845359 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867561 6.891167 6.631557 46 H 4.589354 5.530700 4.446664 5.899251 3.688194 47 H 2.664816 8.941155 7.651597 8.952886 8.098486 48 H 2.666825 8.004642 6.646444 8.236677 5.947146 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783619 0.000000 39 H 3.023021 4.583699 2.405782 0.000000 40 H 5.021521 6.209490 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731797 2.497906 4.283761 42 H 6.214788 6.991690 4.554501 5.339756 4.212586 43 H 6.831470 5.670341 6.556940 8.231803 9.323960 44 H 7.098664 8.263757 3.744277 4.600368 6.581968 45 H 7.972318 6.748462 7.384602 9.197652 11.157180 46 H 5.406821 4.840952 4.341433 5.882844 9.420598 47 H 9.670494 8.509721 8.744777 10.619191 13.242985 48 H 7.709241 7.107677 6.403303 7.938114 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130504 0.000000 43 H 10.389269 7.447223 0.000000 44 H 5.505678 4.152651 9.280190 0.000000 45 H 11.556806 9.167432 2.264004 10.224134 0.000000 46 H 8.351957 8.005098 4.767170 7.662367 4.279379 47 H 13.080872 11.118342 4.706556 11.477667 2.452029 48 H 10.373810 10.204486 6.322580 9.286225 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331124941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932765383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1274 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000003437 -0.000002065 2 9 0.000000078 -0.000003701 -0.000001494 3 9 0.000000439 -0.000000405 -0.000001867 4 8 0.000000014 0.000001454 0.000000480 5 7 -0.000000770 -0.000001787 0.000002713 6 7 0.000000378 0.000000230 -0.000001237 7 7 -0.000001087 -0.000000340 0.000003759 8 7 -0.000001313 -0.000002354 0.000004618 9 7 -0.000000098 0.000005577 0.000002188 10 6 0.000000010 -0.000000408 -0.000000241 11 6 0.000000495 -0.000000664 -0.000002149 12 6 -0.000000390 -0.000001927 0.000001190 13 6 0.000000197 -0.000000357 -0.000000799 14 6 0.000000956 0.000001064 -0.000003414 15 6 0.000000294 -0.000001090 -0.000001613 16 6 0.000000136 -0.000002082 -0.000001235 17 6 0.000000255 0.000001285 -0.000000498 18 6 0.000000158 -0.000000608 -0.000000913 19 6 0.000000302 -0.000002101 -0.000001668 20 6 0.000000295 0.000001310 -0.000000909 21 6 -0.000001085 -0.000003254 0.000003262 22 6 0.000000158 -0.000002461 -0.000001284 23 6 0.000000386 -0.000000377 -0.000001568 24 6 0.000000110 0.000000716 -0.000000259 25 6 -0.000001313 -0.000000626 0.000004897 26 6 0.000000060 0.000000065 -0.000000117 27 6 0.000000157 0.000002643 0.000000287 28 6 0.000000025 0.000001339 0.000000386 29 6 0.000000145 0.000003908 0.000000922 30 6 0.000000012 0.000003242 0.000001043 31 6 -0.000000335 0.000004384 0.000001760 32 1 0.000000585 -0.000001997 -0.000002826 33 1 -0.000000551 -0.000001670 0.000001678 34 1 -0.000000378 -0.000003400 0.000000512 35 1 0.000000869 0.000002298 -0.000002752 36 1 0.000001035 0.000001338 -0.000003692 37 1 0.000001275 0.000000746 -0.000004745 38 1 -0.000000383 0.000001469 0.000001770 39 1 0.000000209 0.000002601 -0.000000094 40 1 0.000000282 -0.000003431 -0.000002161 41 1 0.000000407 0.000002617 -0.000000777 42 1 -0.000000986 -0.000004595 0.000002579 43 1 0.000000038 -0.000003436 -0.000001182 44 1 -0.000001486 0.000000348 0.000005950 45 1 0.000000032 -0.000001406 -0.000000540 46 1 0.000000177 0.000003133 0.000000175 47 1 -0.000000129 0.000000790 0.000000583 48 1 0.000000044 0.000005358 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000034 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -5.50D-11 DEPred=-4.29D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00266 0.00375 0.00428 0.00572 Eigenvalues --- 0.00775 0.00900 0.01102 0.01409 0.01596 Eigenvalues --- 0.01800 0.01855 0.01923 0.02103 0.02119 Eigenvalues --- 0.02180 0.02185 0.02195 0.02210 0.02228 Eigenvalues --- 0.02234 0.02241 0.02255 0.02264 0.02280 Eigenvalues --- 0.02290 0.02314 0.02320 0.02331 0.02405 Eigenvalues --- 0.02522 0.02551 0.02882 0.03353 0.04021 Eigenvalues --- 0.04773 0.04938 0.05136 0.05495 0.05662 Eigenvalues --- 0.05762 0.05856 0.06011 0.06504 0.06864 Eigenvalues --- 0.07390 0.07839 0.08087 0.09239 0.12691 Eigenvalues --- 0.14926 0.15496 0.15749 0.15969 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16039 0.16092 0.16197 0.16759 0.17273 Eigenvalues --- 0.18422 0.18643 0.20113 0.21865 0.22243 Eigenvalues --- 0.22413 0.23053 0.23287 0.23788 0.23978 Eigenvalues --- 0.24542 0.24690 0.24821 0.24995 0.25195 Eigenvalues --- 0.25212 0.25718 0.26138 0.26357 0.26941 Eigenvalues --- 0.27989 0.28806 0.29693 0.30313 0.31080 Eigenvalues --- 0.32592 0.32919 0.33448 0.34507 0.34956 Eigenvalues --- 0.34990 0.35000 0.35253 0.35309 0.35871 Eigenvalues --- 0.35930 0.35949 0.35993 0.36043 0.36058 Eigenvalues --- 0.36148 0.36180 0.36371 0.36510 0.36577 Eigenvalues --- 0.37711 0.40052 0.41395 0.42190 0.42912 Eigenvalues --- 0.43370 0.44140 0.44936 0.45957 0.46384 Eigenvalues --- 0.46773 0.47234 0.47858 0.48043 0.48256 Eigenvalues --- 0.48578 0.49166 0.49702 0.52425 0.53478 Eigenvalues --- 0.53526 0.54611 0.55807 0.58660 0.61541 Eigenvalues --- 0.65163 0.68552 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.30234332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46441565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00001 0.00001 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 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D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.849911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597350 2.605475 2 9 0 -3.552191 -0.914058 1.745992 3 9 0 -6.931277 -0.946158 -1.482573 4 8 0 -0.781812 0.289152 -1.229440 5 7 0 -2.155311 1.985559 0.792015 6 7 0 1.555541 -1.055270 0.244782 7 7 0 -1.943800 2.720309 -0.320363 8 7 0 -3.759583 3.467988 0.783461 9 7 0 8.629784 0.828618 -1.738303 10 6 0 -1.498917 -0.196731 -0.124177 11 6 0 -0.868849 -1.561541 0.269908 12 6 0 -1.356850 0.807933 1.038775 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773315 -2.487967 -0.938974 15 6 0 0.484336 -1.383585 0.891253 16 6 0 -3.928508 -0.752135 0.455814 17 6 0 -3.410414 -0.241565 -1.794937 18 6 0 2.646535 -0.947045 1.074619 19 6 0 -5.262379 -0.941237 0.156325 20 6 0 -4.740103 -0.422376 -2.148874 21 6 0 -3.247910 2.435180 1.424818 22 6 0 2.385729 -1.203386 2.393209 23 6 0 -5.644077 -0.769085 -1.162295 24 6 0 3.940025 -0.573323 0.493293 25 6 0 -2.930758 3.596650 -0.276171 26 6 0 5.115886 -0.571121 1.249846 27 6 0 4.002978 -0.207951 -0.854846 28 6 0 6.321950 -0.210281 0.681423 29 6 0 5.204951 0.153717 -1.433385 30 6 0 6.373596 0.155459 -0.667367 31 6 0 7.618508 0.527071 -1.258881 32 1 0 -1.530345 -1.997882 1.019781 33 1 0 -0.309771 1.097448 1.110567 34 1 0 -1.677483 0.381436 1.984427 35 1 0 -0.088058 -2.064666 -1.668708 36 1 0 -1.750485 -2.615738 -1.401883 37 1 0 -0.402028 -3.464973 -0.634787 38 1 0 -1.000096 1.231844 -1.316859 39 1 0 -2.680053 0.024140 -2.544455 40 1 0 -5.973704 -1.208724 0.922045 41 1 0 -5.077588 -0.298370 -3.166822 42 1 0 -3.619588 1.987764 2.331479 43 1 0 3.059518 -1.180731 3.232074 44 1 0 -3.047975 4.353596 -1.033133 45 1 0 5.093745 -0.861513 2.290905 46 1 0 3.092464 -0.211789 -1.435463 47 1 0 7.227142 -0.212540 1.271148 48 1 0 5.247016 0.436442 -2.475336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710919 4.673638 0.000000 4 O 4.534386 4.239801 6.277420 0.000000 5 N 4.946641 3.356951 6.048022 2.974992 0.000000 6 N 2.557928 5.325646 8.661510 3.073112 4.828718 7 N 5.862503 4.479439 6.298305 2.843794 1.349808 8 N 7.011584 4.491303 5.888908 4.798321 2.184344 9 N 9.333276 12.789751 15.664030 9.440767 11.138190 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130237 6.340578 2.383418 3.809133 12 C 3.550798 2.878355 6.364611 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172335 6.371277 2.792281 4.991860 15 C 1.745330 4.152660 7.798571 2.983037 4.281204 16 C 5.202574 1.353659 3.579331 3.718341 3.279059 17 C 6.194446 3.607011 3.604234 2.740620 3.636989 18 C 2.535219 6.235065 9.913311 4.311662 5.633627 19 C 6.509652 2.335064 2.339067 4.848678 4.315565 20 C 7.344470 4.101569 2.349372 4.125494 4.596535 21 C 5.788293 3.378333 5.783906 4.210957 1.340288 22 C 1.712068 5.980092 10.094279 5.038310 5.775312 23 C 7.453290 3.585406 1.338215 4.976544 4.855809 24 C 3.974140 7.603858 11.055690 5.099747 6.617419 25 C 6.978966 4.982149 6.172250 4.057862 2.082776 26 C 4.700954 8.689034 12.358839 6.455212 7.721173 27 C 4.959417 8.021442 10.977110 4.825106 6.741525 28 C 6.071266 9.956268 13.448882 7.373213 8.757734 29 C 6.274978 9.377426 12.186066 5.991767 7.904525 30 C 6.752637 10.270804 13.375267 7.178695 8.844281 31 C 8.176437 11.657214 14.625891 8.403740 10.092616 32 H 2.792562 2.406225 6.044664 3.293906 4.038596 33 H 3.253372 3.868230 7.398989 2.520277 2.072735 34 H 3.180031 2.291219 6.433113 3.337616 2.055085 35 H 4.377380 4.998429 6.936524 2.492931 5.170397 36 H 4.823343 4.006367 5.443768 3.066993 5.113609 37 H 3.908454 4.700937 7.049417 3.819856 5.900683 38 H 5.137440 4.527598 6.320606 0.971575 2.519913 39 H 6.387580 4.477586 4.487982 2.324396 3.905707 40 H 6.925841 2.574770 2.601553 5.816207 4.980008 41 H 8.292877 5.180893 2.586984 4.748929 5.424798 42 H 5.645770 2.961065 5.841419 4.859877 2.124632 43 H 2.445003 6.781906 11.049838 6.068070 6.570671 44 H 7.934127 5.977118 6.585546 4.657654 3.120195 45 H 4.433387 8.663249 12.603470 6.945431 7.931033 46 H 4.880079 7.400424 10.050717 3.911956 6.109757 47 H 6.772713 10.812568 14.442369 8.405235 9.648400 48 H 7.094057 9.852385 12.296665 6.157979 8.238312 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000041 2.252669 0.000000 9 N 7.584627 10.834654 12.915958 0.000000 10 C 3.194204 2.957285 4.400520 10.307634 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547389 2.418461 3.593634 10.365589 1.543370 13 C 4.628592 3.288605 4.147163 11.729971 1.526363 14 C 2.979509 5.373905 6.881713 10.002846 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524482 16 C 5.496474 4.074235 4.236193 12.846152 2.558862 17 C 5.429850 3.619120 4.531097 12.087797 2.539147 18 C 1.374995 6.038762 7.785605 6.845785 4.380053 19 C 6.819447 4.964586 4.700315 14.132026 3.846636 20 C 6.765004 4.586855 4.969401 13.434561 3.828263 21 C 6.053830 2.197193 1.319030 12.396208 3.519277 22 C 2.308005 6.442335 7.885295 7.758005 4.737200 23 C 7.341407 5.155266 5.028923 14.374544 4.311337 24 C 2.445362 6.791867 8.700595 5.379525 5.486820 25 C 6.483721 1.320611 1.351415 11.976893 4.057463 26 C 3.731033 7.945957 9.762472 4.820351 6.766367 27 C 2.813730 6.650155 8.743794 4.823101 5.550213 28 C 4.860383 8.826923 10.732073 3.501497 7.862261 29 C 4.194769 7.676644 9.811303 3.503989 6.839495 30 C 5.050894 8.710795 10.759139 2.586587 7.899086 31 C 6.443941 9.855397 11.928164 1.159075 9.216230 32 H 3.318409 4.922221 5.907713 10.900658 2.133957 33 H 2.977107 2.711326 4.198531 9.386371 2.147920 34 H 3.942453 3.294437 3.912067 10.968065 2.193712 35 H 2.716936 5.306392 7.078381 9.185678 2.804511 36 H 4.009536 5.447977 6.769337 10.941972 2.747256 37 H 3.226823 6.382292 7.832660 10.061128 3.485011 38 H 3.768407 2.024626 4.126312 9.647528 1.926691 39 H 5.185096 3.571832 4.909226 11.367034 2.702149 40 H 7.561201 5.763767 5.176213 14.982992 4.705574 41 H 7.497356 5.199556 5.614920 13.827611 4.698394 42 H 6.355810 3.221359 2.146398 12.959701 3.911459 43 H 3.346880 7.271253 8.608509 7.731106 5.745608 44 H 7.216734 2.096394 2.142592 12.218543 4.891958 45 H 4.091826 8.317163 9.969873 5.620910 7.052499 46 H 2.428335 5.933347 8.087949 5.642346 4.774985 47 H 5.825005 9.759134 11.597079 3.479686 8.836928 48 H 4.821953 7.846515 10.046335 3.484270 7.171922 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861837 4.479009 17 C 3.530648 3.653559 1.392063 3.568372 4.867124 18 C 3.658291 4.371307 5.852670 4.257273 2.213436 19 C 4.438556 4.369378 2.442786 4.872755 5.810380 20 C 4.704765 4.808448 2.431124 4.633134 6.120543 21 C 4.792445 2.524494 3.429982 5.995707 5.366312 22 C 3.902430 4.459461 6.131048 4.767929 2.429741 23 C 5.047969 5.070701 2.785001 5.169985 6.492465 24 C 4.914443 5.501119 6.979103 5.285152 3.571651 25 C 5.581811 3.461678 4.002656 6.489718 6.150486 26 C 6.144775 6.621378 8.269687 6.568708 4.715924 27 C 5.179959 5.774563 6.983517 5.293253 4.100222 28 C 7.328222 7.754253 9.364834 7.626030 5.958055 29 C 6.537153 7.042501 8.246536 6.554587 5.481920 30 C 7.501972 7.943327 9.359965 7.624947 6.283418 31 C 8.873259 9.269043 10.655287 8.922752 7.692210 32 H 1.091000 2.811237 2.623394 2.156386 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614235 34 H 2.714521 1.085801 2.893622 4.194909 2.997297 35 H 2.149651 4.146338 3.530761 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687240 3.999836 1.088543 2.728849 38 H 3.215285 2.419915 2.688817 3.745827 3.730920 39 H 3.703442 3.899325 2.122760 3.538912 4.878435 40 H 5.158421 5.039432 3.415549 5.669558 6.460480 41 H 5.578549 5.723185 3.413903 5.318309 6.969983 42 H 4.941074 2.860606 3.749429 6.231316 5.502948 43 H 4.934725 5.316921 7.124215 5.813529 3.485995 44 H 6.437030 4.441220 4.786202 7.210404 7.006834 45 H 6.334587 6.779753 8.538669 6.892014 4.845435 46 H 4.519084 5.192117 6.137561 4.513506 3.686332 47 H 8.268456 8.647559 10.346989 8.606365 6.854276 48 H 6.995148 7.489862 8.494160 6.867093 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739338 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400170 4.190250 6.804893 4.131265 4.812852 22 C 6.620175 7.215327 1.368360 7.972824 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870654 7.705518 1.466535 9.215918 9.074606 25 C 4.521420 4.155553 7.319563 5.120149 4.788875 26 C 9.080986 9.059641 2.503940 10.442277 10.426598 27 C 8.057447 7.472836 2.471646 9.349172 8.840925 28 C 10.267249 10.042522 3.769098 11.619239 11.420359 29 C 9.370684 8.632003 3.747967 10.643829 9.987388 30 C 10.402818 9.856769 4.259227 11.716532 11.226890 31 C 11.743515 11.068662 5.686717 13.041318 12.426939 32 H 2.760639 3.813390 4.307389 3.973679 4.777566 33 H 4.116420 4.455210 3.594578 5.440141 5.706283 34 H 2.947669 4.204138 4.614082 4.235905 5.206720 35 H 4.580981 3.791791 4.031490 5.600574 4.956733 36 H 3.415822 2.923448 5.315204 4.191105 3.782412 37 H 4.580935 4.559243 4.307641 5.533364 5.510786 38 H 3.956532 2.865157 4.874899 5.005957 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694781 7.032575 4.001137 5.209404 43 H 7.531522 8.246993 2.209022 8.875334 9.505987 44 H 5.390806 4.671960 8.060202 5.861198 5.188264 45 H 9.207636 9.455112 2.734136 10.574123 10.798567 46 H 7.291293 6.512874 2.653293 8.536350 7.867809 47 H 11.198413 11.070651 4.643283 12.560333 12.448114 48 H 9.705390 8.710552 4.612886 10.921126 10.029291 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764670 8.792497 0.000000 24 C 7.847626 2.534264 9.728017 0.000000 25 C 2.083977 7.644016 5.216029 8.073935 0.000000 26 C 8.889406 3.026679 11.028799 1.398222 9.189533 27 C 8.047260 3.762479 9.668250 1.398191 7.930105 28 C 9.956572 4.405713 12.120122 2.416766 10.050986 29 C 9.210063 4.942930 10.891578 2.416757 8.909698 30 C 10.106816 5.207366 12.063341 2.792941 9.928033 31 C 11.354389 6.611673 13.326121 4.220452 11.030642 32 H 4.771385 4.225301 4.816034 5.677280 5.910959 33 H 3.243600 3.768916 6.091360 4.607957 3.877967 34 H 2.645235 4.380463 5.192246 5.889945 4.125361 35 H 6.308976 4.833279 5.727507 4.808722 6.486186 36 H 5.978653 5.788414 4.315968 6.336013 6.422931 37 H 6.866792 4.696288 5.918206 5.337381 7.509302 38 H 3.743992 5.582003 5.059067 5.562381 3.225337 39 H 4.678750 7.179797 3.365266 7.308236 4.239197 40 H 4.578294 8.487902 2.155553 9.943319 5.812647 41 H 5.648290 9.350621 2.135559 9.735985 5.304331 42 H 1.077201 6.800815 4.889297 8.190595 3.140516 43 H 7.491637 1.076197 9.758714 2.940265 8.427014 44 H 3.124391 8.493822 5.744413 8.685428 1.076893 45 H 9.011187 2.731426 11.279802 2.155349 9.531933 46 H 7.442311 4.017644 8.758558 2.137561 7.219929 47 H 10.805588 5.067551 13.111051 3.397110 10.958424 48 H 9.558761 5.880367 11.035998 3.397147 9.038763 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484091 8.363948 33 H 5.678140 4.915966 6.773038 6.146095 6.979670 34 H 6.899046 6.377813 8.126432 7.687731 8.479561 35 H 6.150582 4.565779 7.074607 5.743913 6.905404 36 H 7.639318 6.260913 8.677016 7.486586 8.615088 37 H 6.509500 5.482764 7.585335 6.720929 7.682296 38 H 6.873419 5.226588 7.725621 6.299091 7.480092 39 H 8.690668 6.897213 9.565422 7.963953 9.247122 40 H 11.112740 10.182980 12.338472 11.505070 12.523699 41 H 11.112528 9.370704 12.031884 10.437424 11.729572 42 H 9.166588 8.548530 10.314470 9.767826 10.593118 43 H 2.920531 4.305733 4.253359 5.305671 5.289060 44 H 9.803747 8.399729 10.562394 9.268764 10.321053 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294409 3.328529 0.000000 34 H 9.846609 2.571642 1.773962 0.000000 35 H 8.141020 3.051660 4.215742 4.674942 0.000000 36 H 9.883104 2.508918 4.709120 4.522773 1.771593 37 H 8.980808 2.482550 4.885740 4.825135 1.768737 38 H 8.647566 4.021465 2.527253 3.475707 3.438399 39 H 10.390668 4.256076 4.486581 4.652266 3.442162 40 H 13.875073 4.513951 6.118342 4.702635 6.487331 41 H 12.865164 5.744469 6.555642 6.209527 5.500870 42 H 11.887772 4.687308 3.638431 2.544112 6.700402 43 H 6.623417 5.160312 4.587265 5.141611 5.891200 44 H 11.334334 6.845358 4.764002 5.173198 7.096418 45 H 4.572043 6.840004 5.867598 6.891181 6.631529 46 H 4.589354 5.530707 4.446524 5.899149 3.688262 47 H 2.664815 8.941153 7.651595 8.952872 8.098473 48 H 2.666825 8.004648 6.646315 8.236577 5.947200 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.022999 4.583682 2.405783 0.000000 40 H 5.021544 6.209506 5.975436 4.938088 0.000000 41 H 4.422083 6.188655 4.731793 2.497905 4.283761 42 H 6.214802 6.991693 4.554506 5.339782 4.212588 43 H 6.831467 5.670333 6.556964 8.231809 9.323954 44 H 7.098666 8.263761 3.744281 4.600396 6.581946 45 H 7.972294 6.748421 7.384646 9.197663 11.157184 46 H 5.406871 4.841050 4.341335 5.882812 9.420569 47 H 9.670484 8.509709 8.744797 10.619197 13.242983 48 H 7.709288 7.107767 6.403213 7.938084 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130537 0.000000 43 H 10.389270 7.447207 0.000000 44 H 5.505701 4.152652 9.280207 0.000000 45 H 11.556813 9.167453 2.264018 10.224196 0.000000 46 H 8.351937 8.004969 4.767162 7.662219 4.279378 47 H 13.080877 11.118327 4.706561 11.477689 2.452031 48 H 10.373791 10.204349 6.322573 9.286060 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342039251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943679702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000003380 -0.000002008 2 9 0.000000112 -0.000003728 -0.000001542 3 9 0.000000439 -0.000000407 -0.000001882 4 8 -0.000000037 0.000001343 0.000000524 5 7 -0.000000894 -0.000001779 0.000002763 6 7 0.000000319 0.000000224 -0.000001198 7 7 -0.000000807 -0.000000240 0.000003759 8 7 -0.000001548 -0.000002578 0.000004701 9 7 -0.000000185 0.000005488 0.000002184 10 6 0.000000024 -0.000000409 -0.000000267 11 6 0.000000495 -0.000000650 -0.000002106 12 6 -0.000000479 -0.000001997 0.000001040 13 6 0.000000163 -0.000000382 -0.000000745 14 6 0.000000976 0.000001074 -0.000003431 15 6 0.000000381 -0.000001099 -0.000001739 16 6 0.000000163 -0.000002078 -0.000001278 17 6 0.000000279 0.000001340 -0.000000451 18 6 0.000000162 -0.000000563 -0.000000962 19 6 0.000000314 -0.000002112 -0.000001703 20 6 0.000000276 0.000001317 -0.000000931 21 6 -0.000001009 -0.000003070 0.000003125 22 6 0.000000121 -0.000002516 -0.000001241 23 6 0.000000372 -0.000000396 -0.000001465 24 6 0.000000110 0.000000734 -0.000000261 25 6 -0.000001277 -0.000000759 0.000005030 26 6 0.000000021 0.000000097 -0.000000111 27 6 0.000000094 0.000002586 0.000000320 28 6 -0.000000035 0.000001319 0.000000525 29 6 0.000000057 0.000003853 0.000000880 30 6 -0.000000038 0.000003201 0.000001006 31 6 0.000000001 0.000004564 0.000001691 32 1 0.000000597 -0.000001990 -0.000002828 33 1 -0.000000549 -0.000001666 0.000001656 34 1 -0.000000395 -0.000003377 0.000000531 35 1 0.000000864 0.000002298 -0.000002748 36 1 0.000001031 0.000001343 -0.000003691 37 1 0.000001272 0.000000737 -0.000004745 38 1 -0.000000324 0.000001534 0.000001809 39 1 0.000000216 0.000002605 -0.000000108 40 1 0.000000303 -0.000003442 -0.000002174 41 1 0.000000396 0.000002630 -0.000000792 42 1 -0.000000969 -0.000004473 0.000002560 43 1 0.000000037 -0.000003451 -0.000001183 44 1 -0.000001494 0.000000364 0.000005950 45 1 0.000000035 -0.000001359 -0.000000532 46 1 0.000000166 0.000003101 0.000000169 47 1 -0.000000089 0.000000818 0.000000599 48 1 0.000000063 0.000005332 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000041 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 9.55D-12 DEPred=-1.85D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00218 0.00387 0.00460 0.00582 Eigenvalues --- 0.00780 0.00919 0.01120 0.01407 0.01596 Eigenvalues --- 0.01806 0.01858 0.01923 0.02104 0.02119 Eigenvalues --- 0.02180 0.02185 0.02195 0.02213 0.02228 Eigenvalues --- 0.02236 0.02243 0.02255 0.02269 0.02279 Eigenvalues --- 0.02289 0.02314 0.02320 0.02331 0.02399 Eigenvalues --- 0.02529 0.02555 0.02879 0.03354 0.04025 Eigenvalues --- 0.04832 0.05060 0.05147 0.05492 0.05665 Eigenvalues --- 0.05758 0.05876 0.06029 0.06538 0.06862 Eigenvalues --- 0.07459 0.07864 0.08106 0.09277 0.12704 Eigenvalues --- 0.15013 0.15505 0.15738 0.15971 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16034 0.16088 0.16193 0.16770 0.17275 Eigenvalues --- 0.18453 0.18673 0.20297 0.21868 0.22236 Eigenvalues --- 0.22424 0.23111 0.23271 0.23791 0.23979 Eigenvalues --- 0.24598 0.24700 0.24802 0.24995 0.25192 Eigenvalues --- 0.25203 0.25724 0.26230 0.26375 0.26990 Eigenvalues --- 0.28008 0.28833 0.29709 0.30444 0.31156 Eigenvalues --- 0.32597 0.33036 0.33465 0.34512 0.34957 Eigenvalues --- 0.34990 0.35001 0.35253 0.35343 0.35873 Eigenvalues --- 0.35931 0.35949 0.36001 0.36049 0.36058 Eigenvalues --- 0.36148 0.36179 0.36385 0.36512 0.36589 Eigenvalues --- 0.37659 0.40060 0.41328 0.42188 0.42914 Eigenvalues --- 0.43373 0.44130 0.44986 0.45946 0.46388 Eigenvalues --- 0.46806 0.47259 0.47882 0.48049 0.48258 Eigenvalues --- 0.48591 0.49194 0.49709 0.52444 0.53337 Eigenvalues --- 0.53552 0.54561 0.55888 0.58757 0.61577 Eigenvalues --- 0.65296 0.68532 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.36342501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41306 0.58694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.567164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597330 2.605473 2 9 0 -3.552192 -0.914087 1.745984 3 9 0 -6.931273 -0.946163 -1.482587 4 8 0 -0.781813 0.289171 -1.229428 5 7 0 -2.155326 1.985558 0.792033 6 7 0 1.555546 -1.055264 0.244778 7 7 0 -1.943812 2.720317 -0.320339 8 7 0 -3.759609 3.467976 0.783476 9 7 0 8.629800 0.828571 -1.738317 10 6 0 -1.498920 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269905 12 6 0 -1.356862 0.807933 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487950 -0.938984 15 6 0 0.484339 -1.383575 0.891250 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410413 -0.241546 -1.794936 18 6 0 2.646539 -0.947036 1.074616 19 6 0 -5.262377 -0.941255 0.156314 20 6 0 -4.740101 -0.422359 -2.148877 21 6 0 -3.247933 2.435168 1.424830 22 6 0 2.385731 -1.203368 2.393207 23 6 0 -5.644074 -0.769087 -1.162304 24 6 0 3.940031 -0.573322 0.493289 25 6 0 -2.930777 3.596651 -0.276148 26 6 0 5.115884 -0.571078 1.249855 27 6 0 4.002995 -0.208003 -0.854864 28 6 0 6.321951 -0.210249 0.681429 29 6 0 5.204970 0.153653 -1.433405 30 6 0 6.373607 0.155436 -0.667375 31 6 0 7.618522 0.527036 -1.258892 32 1 0 -1.530339 -1.997882 1.019775 33 1 0 -0.309785 1.097452 1.110588 34 1 0 -1.677499 0.381428 1.984436 35 1 0 -0.088053 -2.064640 -1.668715 36 1 0 -1.750478 -2.615722 -1.401893 37 1 0 -0.402015 -3.464956 -0.634804 38 1 0 -1.000098 1.231864 -1.316839 39 1 0 -2.680052 0.024174 -2.544449 40 1 0 -5.973702 -1.208757 0.922029 41 1 0 -5.077585 -0.298340 -3.166824 42 1 0 -3.619615 1.987744 2.331486 43 1 0 3.059518 -1.180712 3.232073 44 1 0 -3.047993 4.353601 -1.033107 45 1 0 5.093735 -0.861424 2.290926 46 1 0 3.092486 -0.211872 -1.435489 47 1 0 7.227136 -0.212475 1.271164 48 1 0 5.247042 0.436336 -2.475367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946628 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073115 4.828733 7 N 5.862487 4.479450 6.298306 2.843793 1.349808 8 N 7.011574 4.491316 5.888897 4.798317 2.184344 9 N 9.333277 12.789767 15.664037 9.440782 11.138233 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550785 2.878359 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235069 9.913313 4.311661 5.633637 19 C 6.509651 2.335064 2.339067 4.848678 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788284 3.378346 5.783897 4.210954 1.340288 22 C 1.712068 5.980093 10.094280 5.038302 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055693 5.099751 6.617439 25 C 6.978952 4.982162 6.172246 4.057858 2.082776 26 C 4.700953 8.689036 12.358839 6.455207 7.721171 27 C 4.959419 8.021460 10.977118 4.825128 6.741579 28 C 6.071266 9.956273 13.448884 7.373212 8.757741 29 C 6.274979 9.377445 12.186075 5.991790 7.904582 30 C 6.752638 10.270817 13.375273 7.178706 8.844316 31 C 8.176438 11.657228 14.625898 8.403754 10.092655 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253354 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998421 6.936519 2.492931 5.170397 36 H 4.823347 4.006354 5.443766 3.066996 5.113608 37 H 3.908465 4.700926 7.049417 3.819856 5.900684 38 H 5.137425 4.527602 6.320610 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905698 40 H 6.925841 2.574770 2.601552 5.816207 4.980014 41 H 8.292877 5.180893 2.586984 4.748930 5.424789 42 H 5.645766 2.961078 5.841407 4.859875 2.124632 43 H 2.445002 6.781907 11.049839 6.068062 6.570667 44 H 7.934112 5.977131 6.585544 4.657650 3.120195 45 H 4.433386 8.663243 12.603467 6.945417 7.931007 46 H 4.880081 7.400448 10.050729 3.911994 6.109835 47 H 6.772713 10.812568 14.442368 8.405229 9.648394 48 H 7.094058 9.852410 12.296678 6.158012 8.238389 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834696 12.916011 0.000000 10 C 3.194210 2.957285 4.400518 10.307650 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365624 1.543370 13 C 4.628596 3.288606 4.147158 11.729984 1.526363 14 C 2.979503 5.373905 6.881709 10.002833 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496477 4.074242 4.236196 12.846165 2.558862 17 C 5.429854 3.619114 4.531081 12.087807 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380056 19 C 6.819450 4.964593 4.700315 14.132037 3.846636 20 C 6.765007 4.586851 4.969383 13.434568 3.828263 21 C 6.053846 2.197193 1.319030 12.396257 3.519276 22 C 2.308005 6.442327 7.885296 7.758006 4.737197 23 C 7.341410 5.155268 5.028913 14.374553 4.311337 24 C 2.445362 6.791882 8.700618 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976942 4.057462 26 C 3.731035 7.945948 9.762471 4.820352 6.766366 27 C 2.813729 6.650210 8.743854 4.823101 5.550234 28 C 4.860384 8.826925 10.732083 3.501497 7.862264 29 C 4.194768 7.676703 9.811370 3.503989 6.839517 30 C 5.050895 8.710827 10.759180 2.586587 7.899099 31 C 6.443941 9.855435 11.928213 1.159075 9.216244 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977125 2.711326 4.198532 9.386412 2.147920 34 H 3.942471 3.294437 3.912067 10.968101 2.193712 35 H 2.716931 5.306391 7.078376 9.185666 2.804510 36 H 4.009532 5.447977 6.769330 10.941960 2.747255 37 H 3.226813 6.382291 7.832657 10.061103 3.485010 38 H 3.768411 2.024624 4.126308 9.647549 1.926691 39 H 5.185100 3.571821 4.909205 11.367042 2.702149 40 H 7.561204 5.763776 5.176219 14.983004 4.705574 41 H 7.497359 5.199549 5.614897 13.827616 4.698394 42 H 6.355828 3.221359 2.146397 12.959751 3.911458 43 H 3.346880 7.271243 8.608509 7.731108 5.745605 44 H 7.216743 2.096394 2.142592 12.218592 4.891956 45 H 4.091830 8.317129 9.969845 5.620910 7.052490 46 H 2.428332 5.933430 8.088034 5.642346 4.775018 47 H 5.825006 9.759121 11.597074 3.479686 8.836926 48 H 4.821951 7.846598 10.046426 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867126 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704768 4.808444 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459460 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621379 8.269686 6.568713 4.715926 27 C 5.179958 5.774609 6.983533 5.293231 4.100222 28 C 7.328224 7.754262 9.364837 7.626031 5.958056 29 C 6.537152 7.042547 8.246552 6.554565 5.481920 30 C 7.501973 7.943356 9.359975 7.624936 6.283418 31 C 8.873260 9.269076 10.655299 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703447 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669550 6.460480 41 H 5.578553 5.723181 3.413903 5.318315 6.969985 42 H 4.941075 2.860607 3.749424 6.231314 5.502955 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779735 8.538663 6.892031 4.845437 46 H 4.519082 5.192182 6.137585 4.513470 3.686331 47 H 8.268458 8.647558 10.346988 8.606372 6.854278 48 H 6.995147 7.489922 8.494183 6.867062 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190237 6.804906 4.131265 4.812838 22 C 6.620176 7.215325 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074609 25 C 4.521426 4.155541 7.319570 5.120154 4.788863 26 C 9.080987 9.059640 2.503940 10.442277 10.426597 27 C 8.057462 7.472849 2.471646 9.349184 8.840935 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370701 8.632017 3.747967 10.643843 9.987399 30 C 10.402828 9.856776 4.259227 11.716541 11.226897 31 C 11.743527 11.068670 5.686718 13.041328 12.426946 32 H 2.760638 3.813396 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204133 4.614097 4.235902 5.206715 35 H 4.580975 3.791791 4.031489 5.600567 4.956732 36 H 3.415812 2.923454 5.315202 4.191096 3.782417 37 H 4.580929 4.559248 4.307635 5.533359 5.510790 38 H 3.956536 2.865158 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334757 4.694769 7.032592 4.001135 5.209390 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390813 4.671949 8.060207 5.861204 5.188253 45 H 9.207631 9.455106 2.734137 10.574119 10.798562 46 H 7.291315 6.512893 2.653293 8.536368 7.867824 47 H 11.198413 11.070649 4.643283 12.560332 12.448112 48 H 9.705412 8.710571 4.612886 10.921144 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764661 8.792498 0.000000 24 C 7.847650 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216025 8.073953 0.000000 26 C 8.889407 3.026678 11.028799 1.398222 9.189526 27 C 8.047317 3.762481 9.668261 1.398191 7.930163 28 C 9.956584 4.405712 12.120124 2.416766 10.050991 29 C 9.210125 4.942932 10.891589 2.416757 8.909762 30 C 10.106856 5.207367 12.063348 2.792942 9.928070 31 C 11.354434 6.611674 13.326129 4.220453 11.030686 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768911 6.091358 4.607980 3.877968 34 H 2.645235 4.380469 5.192241 5.889967 4.125361 35 H 6.308973 4.833282 5.727502 4.808717 6.486181 36 H 5.978647 5.788415 4.315966 6.336009 6.422927 37 H 6.866790 4.696292 5.918206 5.337369 7.509299 38 H 3.743989 5.581992 5.059071 5.562386 3.225334 39 H 4.678734 7.179795 3.365266 7.308239 4.239179 40 H 4.578298 8.487904 2.155553 9.943324 5.812656 41 H 5.648272 9.350621 2.135559 9.735987 5.304314 42 H 1.077201 6.800823 4.889286 8.190621 3.140515 43 H 7.491639 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493814 5.744411 8.685444 1.076893 45 H 9.011163 2.731423 11.279799 2.155349 9.531898 46 H 7.442390 4.017647 8.758573 2.137561 7.220015 47 H 10.805587 5.067549 13.111050 3.397110 10.958413 48 H 9.558843 5.880370 11.036013 3.397147 9.038854 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678139 4.916023 6.773048 6.146152 6.979705 34 H 6.899053 6.377857 8.126445 7.687776 8.479592 35 H 6.150588 4.565756 7.074609 5.743891 6.905395 36 H 7.639323 6.260894 8.677017 7.486567 8.615079 37 H 6.509506 5.482726 7.585334 6.720891 7.682275 38 H 6.873408 5.226621 7.725617 6.299127 7.480109 39 H 8.690666 6.897225 9.565422 7.963966 9.247128 40 H 11.112741 10.182992 12.338476 11.505083 12.523708 41 H 11.112526 9.370712 12.031884 10.437432 11.729577 42 H 9.166593 8.548585 10.314485 9.767887 10.593159 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803737 8.399787 10.562396 9.268830 10.321090 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294448 3.328527 0.000000 34 H 9.846643 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980785 2.482550 4.885741 4.825137 1.768737 38 H 8.647586 4.021465 2.527252 3.475706 3.438398 39 H 10.390676 4.256083 4.486578 4.652262 3.442167 40 H 13.875084 4.513951 6.118342 4.702633 6.487323 41 H 12.865170 5.744477 6.555640 6.209521 5.500871 42 H 11.887818 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587258 5.141616 5.891202 44 H 11.334378 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840008 5.867573 6.891170 6.631546 46 H 4.589354 5.530702 4.446604 5.899208 3.688221 47 H 2.664815 8.941154 7.651593 8.952877 8.098481 48 H 2.666825 8.004644 6.646388 8.236634 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023011 4.583692 2.405782 0.000000 40 H 5.021532 6.209498 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283760 42 H 6.214797 6.991693 4.554504 5.339769 4.212590 43 H 6.831468 5.670337 6.556951 8.231806 9.323956 44 H 7.098663 8.263757 3.744278 4.600377 6.581957 45 H 7.972309 6.748447 7.384620 9.197657 11.157180 46 H 5.406841 4.840991 4.341393 5.882832 9.420586 47 H 9.670490 8.509717 8.744784 10.619194 13.242983 48 H 7.709260 7.107714 6.403266 7.938103 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505683 4.152652 9.280198 0.000000 45 H 11.556809 9.167435 2.264010 10.224158 0.000000 46 H 8.351950 8.005044 4.767167 7.662306 4.279379 47 H 13.080875 11.118330 4.706558 11.477674 2.452030 48 H 10.373803 10.204427 6.322577 9.286156 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336488940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938129379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003391 -0.000002005 2 9 0.000000117 -0.000003737 -0.000001394 3 9 0.000000437 -0.000000408 -0.000001871 4 8 -0.000000016 0.000001473 0.000000488 5 7 -0.000000633 -0.000001914 0.000002537 6 7 0.000000430 0.000000241 -0.000001126 7 7 -0.000001116 -0.000000119 0.000003729 8 7 -0.000001345 -0.000002303 0.000004478 9 7 -0.000000142 0.000005555 0.000002198 10 6 0.000000074 -0.000000355 -0.000000321 11 6 0.000000523 -0.000000687 -0.000002117 12 6 -0.000000408 -0.000001991 0.000001136 13 6 0.000000215 -0.000000340 -0.000000827 14 6 0.000000938 0.000001044 -0.000003425 15 6 0.000000268 -0.000001113 -0.000001721 16 6 0.000000233 -0.000002043 -0.000001250 17 6 0.000000148 0.000001286 -0.000000601 18 6 0.000000287 -0.000000549 -0.000000852 19 6 0.000000149 -0.000002119 -0.000001709 20 6 0.000000387 0.000001313 -0.000000872 21 6 -0.000001190 -0.000003118 0.000003350 22 6 0.000000204 -0.000002476 -0.000001445 23 6 0.000000415 -0.000000354 -0.000001647 24 6 0.000000038 0.000000698 -0.000000234 25 6 -0.000001230 -0.000000800 0.000004974 26 6 -0.000000128 0.000000033 -0.000000162 27 6 0.000000068 0.000002599 0.000000439 28 6 -0.000000050 0.000001217 0.000000762 29 6 -0.000000206 0.000003893 0.000000772 30 6 -0.000000114 0.000003197 0.000001084 31 6 0.000000231 0.000004575 0.000001511 32 1 0.000000559 -0.000002000 -0.000002795 33 1 -0.000000541 -0.000001660 0.000001676 34 1 -0.000000404 -0.000003414 0.000000578 35 1 0.000000871 0.000002308 -0.000002754 36 1 0.000001038 0.000001341 -0.000003693 37 1 0.000001268 0.000000742 -0.000004743 38 1 -0.000000352 0.000001458 0.000001794 39 1 0.000000186 0.000002586 -0.000000044 40 1 0.000000276 -0.000003441 -0.000002111 41 1 0.000000405 0.000002609 -0.000000738 42 1 -0.000001028 -0.000004635 0.000002690 43 1 0.000000026 -0.000003447 -0.000001205 44 1 -0.000001488 0.000000310 0.000005999 45 1 0.000000063 -0.000001409 -0.000000562 46 1 0.000000220 0.000003154 0.000000169 47 1 -0.000000026 0.000000787 0.000000600 48 1 0.000000085 0.000005402 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005999 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000061 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -4.09D-12 DEPred=-2.57D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00299 0.00365 0.00416 0.00575 Eigenvalues --- 0.00795 0.00896 0.01107 0.01428 0.01595 Eigenvalues --- 0.01794 0.01856 0.01923 0.02104 0.02120 Eigenvalues --- 0.02179 0.02183 0.02195 0.02211 0.02228 Eigenvalues --- 0.02236 0.02240 0.02255 0.02265 0.02281 Eigenvalues --- 0.02291 0.02314 0.02320 0.02332 0.02400 Eigenvalues --- 0.02528 0.02560 0.02864 0.03322 0.04015 Eigenvalues --- 0.04721 0.04909 0.05142 0.05502 0.05660 Eigenvalues --- 0.05760 0.05852 0.06002 0.06499 0.06880 Eigenvalues --- 0.07361 0.07839 0.08103 0.09231 0.12680 Eigenvalues --- 0.14847 0.15467 0.15754 0.15971 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16046 0.16086 0.16186 0.16767 0.17297 Eigenvalues --- 0.18429 0.18644 0.20047 0.21851 0.22227 Eigenvalues --- 0.22412 0.23016 0.23284 0.23783 0.23953 Eigenvalues --- 0.24521 0.24688 0.24837 0.24994 0.25195 Eigenvalues --- 0.25203 0.25721 0.26183 0.26394 0.26928 Eigenvalues --- 0.28019 0.28866 0.29709 0.30248 0.31178 Eigenvalues --- 0.32587 0.32834 0.33429 0.34502 0.34954 Eigenvalues --- 0.34987 0.35002 0.35255 0.35311 0.35877 Eigenvalues --- 0.35930 0.35948 0.35985 0.36042 0.36066 Eigenvalues --- 0.36151 0.36178 0.36359 0.36512 0.36576 Eigenvalues --- 0.37586 0.40020 0.41192 0.42264 0.42910 Eigenvalues --- 0.43385 0.44047 0.44918 0.45990 0.46694 Eigenvalues --- 0.46769 0.47212 0.47833 0.48031 0.48258 Eigenvalues --- 0.48540 0.49197 0.49710 0.52448 0.53520 Eigenvalues --- 0.53584 0.54503 0.55697 0.58586 0.61529 Eigenvalues --- 0.65191 0.68552 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.34719316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49501 0.50499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 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D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 -0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 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=-1.410331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597332 2.605476 2 9 0 -3.552192 -0.914079 1.745987 3 9 0 -6.931273 -0.946163 -1.482584 4 8 0 -0.781812 0.289165 -1.229429 5 7 0 -2.155322 1.985559 0.792027 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943807 2.720315 -0.320348 8 7 0 -3.759605 3.467978 0.783463 9 7 0 8.629794 0.828584 -1.738316 10 6 0 -1.498919 -0.196725 -0.124171 11 6 0 -0.868846 -1.561535 0.269909 12 6 0 -1.356860 0.807934 1.038786 13 6 0 -2.968062 -0.400398 -0.484617 14 6 0 -0.773309 -2.487955 -0.938977 15 6 0 0.484338 -1.383576 0.891253 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410412 -0.241552 -1.794935 18 6 0 2.646539 -0.947038 1.074618 19 6 0 -5.262377 -0.941251 0.156317 20 6 0 -4.740100 -0.422365 -2.148876 21 6 0 -3.247930 2.435172 1.424821 22 6 0 2.385731 -1.203371 2.393209 23 6 0 -5.644074 -0.769087 -1.162302 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930772 3.596649 -0.276161 26 6 0 5.115887 -0.571103 1.249849 27 6 0 4.002987 -0.207976 -0.854855 28 6 0 6.321953 -0.210271 0.681423 29 6 0 5.204962 0.153683 -1.433396 30 6 0 6.373604 0.155443 -0.667373 31 6 0 7.618518 0.527046 -1.258891 32 1 0 -1.530340 -1.997881 1.019780 33 1 0 -0.309782 1.097452 1.110584 34 1 0 -1.677497 0.381433 1.984434 35 1 0 -0.088054 -2.064648 -1.668710 36 1 0 -1.750479 -2.615728 -1.401886 37 1 0 -0.402017 -3.464961 -0.634795 38 1 0 -1.000096 1.231858 -1.316843 39 1 0 -2.680051 0.024164 -2.544450 40 1 0 -5.973703 -1.208749 0.922033 41 1 0 -5.077584 -0.298350 -3.166824 42 1 0 -3.619612 1.987751 2.331479 43 1 0 3.059520 -1.180715 3.232075 44 1 0 -3.047987 4.353596 -1.033122 45 1 0 5.093743 -0.861473 2.290913 46 1 0 3.092475 -0.211827 -1.435475 47 1 0 7.227143 -0.212516 1.271152 48 1 0 5.247029 0.436388 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946633 3.356961 6.048021 2.974990 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828729 7 N 5.862491 4.479449 6.298307 2.843792 1.349808 8 N 7.011579 4.491314 5.888896 4.798316 2.184344 9 N 9.333277 12.789763 15.664033 9.440776 11.138221 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550790 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371275 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235069 9.913312 4.311661 5.633636 19 C 6.509652 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378343 5.783896 4.210953 1.340288 22 C 1.712068 5.980094 10.094281 5.038304 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055692 5.099749 6.617434 25 C 6.978957 4.982160 6.172245 4.057857 2.082776 26 C 4.700954 8.689038 12.358840 6.455210 7.721179 27 C 4.959418 8.021453 10.977113 4.825117 6.741557 28 C 6.071266 9.956274 13.448884 7.373213 8.757745 29 C 6.274978 9.377438 12.186069 5.991779 7.904559 30 C 6.752637 10.270814 13.375270 7.178702 8.844306 31 C 8.176438 11.657225 14.625895 8.403748 10.092644 32 H 2.792563 2.406219 6.044668 3.293906 4.038598 33 H 3.253358 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936519 2.492930 5.170396 36 H 4.823346 4.006356 5.443766 3.066995 5.113609 37 H 3.908462 4.700928 7.049417 3.819856 5.900684 38 H 5.137428 4.527601 6.320610 0.971575 2.519910 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574771 2.601552 5.816207 4.980014 41 H 8.292878 5.180893 2.586984 4.748930 5.424790 42 H 5.645771 2.961075 5.841406 4.859874 2.124633 43 H 2.445002 6.781909 11.049840 6.068063 6.570670 44 H 7.934116 5.977129 6.585543 4.657649 3.120195 45 H 4.433387 8.663250 12.603470 6.945424 7.931027 46 H 4.880079 7.400437 10.050722 3.911975 6.109799 47 H 6.772713 10.812572 14.442370 8.405233 9.648406 48 H 7.094057 9.852400 12.296670 6.157997 8.238356 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000052 2.252669 0.000000 9 N 7.584627 10.834682 12.915997 0.000000 10 C 3.194208 2.957285 4.400517 10.307645 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547401 2.418461 3.593634 10.365615 1.543370 13 C 4.628595 3.288607 4.147156 11.729979 1.526363 14 C 2.979504 5.373904 6.881708 10.002836 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524482 16 C 5.496476 4.074242 4.236193 12.846161 2.558862 17 C 5.429853 3.619116 4.531080 12.087802 2.539147 18 C 1.374995 6.038765 7.785615 6.845785 4.380055 19 C 6.819449 4.964593 4.700312 14.132034 3.846636 20 C 6.765006 4.586852 4.969382 13.434564 3.828263 21 C 6.053843 2.197193 1.319030 12.396245 3.519275 22 C 2.308005 6.442330 7.885299 7.758006 4.737199 23 C 7.341409 5.155268 5.028911 14.374549 4.311337 24 C 2.445362 6.791877 8.700614 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976926 4.057461 26 C 3.731034 7.945957 9.762481 4.820352 6.766369 27 C 2.813729 6.650184 8.743830 4.823101 5.550225 28 C 4.860383 8.826929 10.732089 3.501498 7.862265 29 C 4.194768 7.676677 9.811344 3.503990 6.839508 30 C 5.050894 8.710816 10.759169 2.586587 7.899095 31 C 6.443941 9.855422 11.928200 1.159075 9.216240 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977121 2.711326 4.198533 9.386402 2.147920 34 H 3.942468 3.294437 3.912067 10.968093 2.193712 35 H 2.716932 5.306390 7.078375 9.185669 2.804510 36 H 4.009533 5.447977 6.769329 10.941962 2.747255 37 H 3.226815 6.382291 7.832656 10.061108 3.485010 38 H 3.768408 2.024624 4.126307 9.647541 1.926691 39 H 5.185098 3.571823 4.909205 11.367037 2.702149 40 H 7.561203 5.763776 5.176216 14.983000 4.705574 41 H 7.497358 5.199550 5.614896 13.827611 4.698394 42 H 6.355825 3.221359 2.146397 12.959740 3.911457 43 H 3.346879 7.271246 8.608513 7.731108 5.745606 44 H 7.216739 2.096394 2.142592 12.218575 4.891955 45 H 4.091828 8.317151 9.969870 5.620911 7.052497 46 H 2.428334 5.933389 8.087994 5.642346 4.775002 47 H 5.825005 9.759134 11.597090 3.479687 8.836930 48 H 4.821952 7.846560 10.046386 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429976 5.995704 5.366317 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501134 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489713 6.150486 26 C 6.144775 6.621385 8.269688 6.568707 4.715925 27 C 5.179959 5.774592 6.983525 5.293240 4.100222 28 C 7.328223 7.754265 9.364837 7.626027 5.958055 29 C 6.537152 7.042530 8.246545 6.554573 5.481920 30 C 7.501972 7.943349 9.359972 7.624938 6.283418 31 C 8.873260 9.269068 10.655295 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714524 1.085801 2.893619 4.194911 2.997305 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688819 3.745827 3.730915 39 H 3.703446 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723181 3.413902 5.318313 6.969985 42 H 4.941075 2.860607 3.749423 6.231314 5.502955 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210399 7.006832 45 H 6.334588 6.779750 8.538668 6.892020 4.845436 46 H 4.519083 5.192154 6.137573 4.513486 3.686331 47 H 8.268456 8.647567 10.346991 8.606365 6.854277 48 H 6.995147 7.489898 8.494172 6.867074 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190237 6.804905 4.131263 4.812837 22 C 6.620177 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521425 4.155541 7.319569 5.120152 4.788863 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057455 7.472842 2.471646 9.349179 8.840929 28 C 10.267253 10.042523 3.769098 11.619242 11.420359 29 C 9.370694 8.632009 3.747967 10.643836 9.987392 30 C 10.402825 9.856772 4.259227 11.716538 11.226893 31 C 11.743523 11.068666 5.686718 13.041325 12.426942 32 H 2.760639 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594588 5.440141 5.706281 34 H 2.947667 4.204134 4.614096 4.235903 5.206715 35 H 4.580975 3.791790 4.031488 5.600568 4.956732 36 H 3.415814 2.923452 5.315202 4.191097 3.782415 37 H 4.580930 4.559247 4.307636 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694769 7.032591 4.001132 5.209389 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390811 4.671948 8.060205 5.861203 5.188252 45 H 9.207636 9.455110 2.734136 10.574123 10.798565 46 H 7.291304 6.512882 2.653293 8.536359 7.867815 47 H 11.198416 11.070651 4.643283 12.560335 12.448114 48 H 9.705402 8.710560 4.612886 10.921135 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847646 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216024 8.073948 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189536 27 C 8.047294 3.762479 9.668255 1.398191 7.930137 28 C 9.956589 4.405713 12.120124 2.416766 10.050996 29 C 9.210101 4.942931 10.891583 2.416757 8.909734 30 C 10.106846 5.207367 12.063345 2.792942 9.928059 31 C 11.354423 6.611674 13.326126 4.220453 11.030672 32 H 4.771387 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768914 6.091358 4.607976 3.877968 34 H 2.645235 4.380471 5.192242 5.889964 4.125361 35 H 6.308972 4.833280 5.727502 4.808717 6.486179 36 H 5.978647 5.788414 4.315966 6.336009 6.422926 37 H 6.866790 4.696290 5.918205 5.337371 7.509298 38 H 3.743988 5.581994 5.059071 5.562383 3.225332 39 H 4.678734 7.179796 3.365265 7.308237 4.239180 40 H 4.578296 8.487905 2.155553 9.943323 5.812654 41 H 5.648272 9.350621 2.135559 9.735985 5.304315 42 H 1.077201 6.800826 4.889285 8.190618 3.140515 43 H 7.491643 1.076197 9.758715 2.940266 8.427011 44 H 3.124390 8.493817 5.744410 8.685439 1.076893 45 H 9.011186 2.731425 11.279802 2.155349 9.531923 46 H 7.442354 4.017645 8.758565 2.137561 7.219973 47 H 10.805601 5.067550 13.111052 3.397111 10.958428 48 H 9.558808 5.880368 11.036005 3.397147 9.038812 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678147 4.916002 6.773052 6.146132 6.979696 34 H 6.899058 6.377842 8.126448 7.687762 8.479586 35 H 6.150583 4.565765 7.074605 5.743900 6.905396 36 H 7.639318 6.260902 8.677014 7.486574 8.615081 37 H 6.509498 5.482740 7.585329 6.720905 7.682280 38 H 6.873414 5.226605 7.725620 6.299110 7.480102 39 H 8.690667 6.897218 9.565422 7.963959 9.247124 40 H 11.112743 10.182987 12.338477 11.505078 12.523706 41 H 11.112527 9.370707 12.031883 10.437426 11.729573 42 H 9.166603 8.548565 10.314491 9.767866 10.593150 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803747 8.399760 10.562402 9.268800 10.321077 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294439 3.328527 0.000000 34 H 9.846637 2.571643 1.773962 0.000000 35 H 8.141012 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980790 2.482550 4.885741 4.825138 1.768737 38 H 8.647579 4.021465 2.527252 3.475706 3.438398 39 H 10.390672 4.256082 4.486579 4.652262 3.442165 40 H 13.875081 4.513951 6.118342 4.702633 6.487324 41 H 12.865166 5.744475 6.555640 6.209521 5.500870 42 H 11.887808 4.687310 3.638433 2.544113 6.700400 43 H 6.623419 5.160312 4.587261 5.141618 5.891201 44 H 11.334363 6.845358 4.764002 5.173197 7.096410 45 H 4.572043 6.840005 5.867593 6.891185 6.631535 46 H 4.589354 5.530704 4.446570 5.899184 3.688240 47 H 2.664816 8.941153 7.651603 8.952885 8.098474 48 H 2.666825 8.004646 6.646360 8.236613 5.947181 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023008 4.583689 2.405783 0.000000 40 H 5.021534 6.209500 5.975441 4.938088 0.000000 41 H 4.422089 6.188661 4.731794 2.497905 4.283760 42 H 6.214796 6.991693 4.554503 5.339769 4.212587 43 H 6.831468 5.670335 6.556954 8.231806 9.323958 44 H 7.098661 8.263756 3.744277 4.600378 6.581955 45 H 7.972299 6.748429 7.384633 9.197660 11.157185 46 H 5.406855 4.841017 4.341363 5.882820 9.420578 47 H 9.670484 8.509707 8.744792 10.619196 13.242986 48 H 7.709272 7.107736 6.403240 7.938092 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505684 4.152651 9.280202 0.000000 45 H 11.556811 9.167457 2.264015 10.224183 0.000000 46 H 8.351942 8.005011 4.767164 7.662262 4.279378 47 H 13.080875 11.118344 4.706560 11.477689 2.452030 48 H 10.373795 10.204396 6.322575 9.286111 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338732778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940373187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3002 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2285 1664. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000003449 -0.000002003 2 9 0.000000086 -0.000003716 -0.000001580 3 9 0.000000442 -0.000000405 -0.000001896 4 8 -0.000000001 0.000001443 0.000000470 5 7 -0.000000939 -0.000001892 0.000002858 6 7 0.000000231 0.000000186 -0.000001169 7 7 -0.000000960 -0.000000356 0.000003814 8 7 -0.000001318 -0.000002504 0.000004730 9 7 -0.000000185 0.000005540 0.000002242 10 6 0.000000015 -0.000000356 -0.000000258 11 6 0.000000452 -0.000000683 -0.000002075 12 6 -0.000000426 -0.000001902 0.000001169 13 6 0.000000086 -0.000000420 -0.000000604 14 6 0.000000945 0.000001006 -0.000003416 15 6 0.000000429 -0.000001027 -0.000001783 16 6 0.000000159 -0.000002055 -0.000001322 17 6 0.000000276 0.000001295 -0.000000508 18 6 0.000000137 -0.000000607 -0.000000933 19 6 0.000000381 -0.000002093 -0.000001688 20 6 0.000000303 0.000001321 -0.000000962 21 6 -0.000000982 -0.000003269 0.000003185 22 6 0.000000114 -0.000002474 -0.000001215 23 6 0.000000329 -0.000000416 -0.000001411 24 6 0.000000145 0.000000724 -0.000000239 25 6 -0.000001368 -0.000000510 0.000004820 26 6 0.000000130 0.000000090 -0.000000098 27 6 0.000000154 0.000002661 0.000000173 28 6 -0.000000030 0.000001340 0.000000454 29 6 0.000000130 0.000003867 0.000000932 30 6 -0.000000030 0.000003229 0.000001042 31 6 -0.000000181 0.000004436 0.000001658 32 1 0.000000592 -0.000001965 -0.000002827 33 1 -0.000000551 -0.000001673 0.000001672 34 1 -0.000000362 -0.000003383 0.000000473 35 1 0.000000877 0.000002309 -0.000002759 36 1 0.000001052 0.000001340 -0.000003689 37 1 0.000001261 0.000000755 -0.000004754 38 1 -0.000000342 0.000001501 0.000001766 39 1 0.000000227 0.000002627 -0.000000106 40 1 0.000000315 -0.000003434 -0.000002173 41 1 0.000000377 0.000002632 -0.000000818 42 1 -0.000000966 -0.000004542 0.000002501 43 1 0.000000073 -0.000003433 -0.000001165 44 1 -0.000001492 0.000000388 0.000005920 45 1 0.000000025 -0.000001375 -0.000000515 46 1 0.000000182 0.000003101 0.000000171 47 1 -0.000000118 0.000000818 0.000000599 48 1 0.000000050 0.000005329 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -1.50D-11 DEPred=-1.41D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00224 0.00381 0.00450 0.00584 Eigenvalues --- 0.00790 0.00914 0.01129 0.01408 0.01595 Eigenvalues --- 0.01812 0.01857 0.01924 0.02104 0.02119 Eigenvalues --- 0.02180 0.02186 0.02195 0.02214 0.02228 Eigenvalues --- 0.02236 0.02244 0.02255 0.02271 0.02279 Eigenvalues --- 0.02289 0.02314 0.02320 0.02331 0.02388 Eigenvalues --- 0.02530 0.02556 0.02931 0.03379 0.04027 Eigenvalues --- 0.04829 0.05019 0.05153 0.05492 0.05667 Eigenvalues --- 0.05764 0.05897 0.06048 0.06541 0.06876 Eigenvalues --- 0.07429 0.07852 0.08116 0.09275 0.12696 Eigenvalues --- 0.14925 0.15497 0.15743 0.15975 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16039 0.16084 0.16193 0.16787 0.17310 Eigenvalues --- 0.18453 0.18668 0.20394 0.21856 0.22251 Eigenvalues --- 0.22405 0.23143 0.23275 0.23798 0.23985 Eigenvalues --- 0.24607 0.24710 0.24812 0.24993 0.25201 Eigenvalues --- 0.25219 0.25724 0.26204 0.26419 0.27016 Eigenvalues --- 0.28027 0.28850 0.29725 0.30479 0.31248 Eigenvalues --- 0.32599 0.32925 0.33428 0.34542 0.34957 Eigenvalues --- 0.34991 0.35002 0.35256 0.35360 0.35878 Eigenvalues --- 0.35930 0.35949 0.35993 0.36051 0.36069 Eigenvalues --- 0.36153 0.36175 0.36400 0.36515 0.36597 Eigenvalues --- 0.37720 0.40033 0.41310 0.42264 0.42911 Eigenvalues --- 0.43275 0.44056 0.44987 0.45963 0.46452 Eigenvalues --- 0.46792 0.47290 0.47869 0.48039 0.48263 Eigenvalues --- 0.48639 0.49231 0.49685 0.52450 0.53324 Eigenvalues --- 0.53586 0.54606 0.55821 0.58717 0.61540 Eigenvalues --- 0.65126 0.68551 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.34655847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62766 0.37234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 -0.00000 0.00000 0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 -0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 -0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 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0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.026724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597335 2.605474 2 9 0 -3.552192 -0.914080 1.745987 3 9 0 -6.931274 -0.946161 -1.482583 4 8 0 -0.781812 0.289166 -1.229431 5 7 0 -2.155322 1.985558 0.792028 6 7 0 1.555545 -1.055266 0.244779 7 7 0 -1.943809 2.720315 -0.320346 8 7 0 -3.759602 3.467979 0.783470 9 7 0 8.629796 0.828584 -1.738313 10 6 0 -1.498919 -0.196725 -0.124173 11 6 0 -0.868846 -1.561535 0.269906 12 6 0 -1.356859 0.807933 1.038785 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487955 -0.938980 15 6 0 0.484338 -1.383577 0.891251 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410413 -0.241551 -1.794936 18 6 0 2.646538 -0.947038 1.074617 19 6 0 -5.262377 -0.941250 0.156317 20 6 0 -4.740102 -0.422363 -2.148876 21 6 0 -3.247927 2.435171 1.424825 22 6 0 2.385731 -1.203372 2.393208 23 6 0 -5.644075 -0.769086 -1.162301 24 6 0 3.940030 -0.573322 0.493290 25 6 0 -2.930772 3.596650 -0.276156 26 6 0 5.115885 -0.571092 1.249852 27 6 0 4.002990 -0.207987 -0.854858 28 6 0 6.321951 -0.210260 0.681427 29 6 0 5.204965 0.153672 -1.433399 30 6 0 6.373604 0.155442 -0.667373 31 6 0 7.618519 0.527046 -1.258889 32 1 0 -1.530340 -1.997882 1.019777 33 1 0 -0.309781 1.097451 1.110583 34 1 0 -1.677496 0.381430 1.984434 35 1 0 -0.088054 -2.064647 -1.668713 36 1 0 -1.750480 -2.615727 -1.401890 37 1 0 -0.402018 -3.464961 -0.634799 38 1 0 -1.000097 1.231858 -1.316844 39 1 0 -2.680052 0.024165 -2.544450 40 1 0 -5.973702 -1.208749 0.922033 41 1 0 -5.077586 -0.298348 -3.166823 42 1 0 -3.619609 1.987750 2.331483 43 1 0 3.059518 -1.180716 3.232074 44 1 0 -3.047988 4.353599 -1.033116 45 1 0 5.093738 -0.861452 2.290919 46 1 0 3.092480 -0.211846 -1.435481 47 1 0 7.227139 -0.212496 1.271159 48 1 0 5.247034 0.436368 -2.475358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946632 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073114 4.828729 7 N 5.862491 4.479448 6.298306 2.843793 1.349808 8 N 7.011577 4.491314 5.888899 4.798318 2.184344 9 N 9.333277 12.789763 15.664036 9.440778 11.138221 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550789 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235068 9.913312 4.311661 5.633635 19 C 6.509651 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788287 3.378343 5.783898 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038304 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055692 5.099749 6.617433 25 C 6.978956 4.982159 6.172246 4.057859 2.082776 26 C 4.700953 8.689036 12.358840 6.455208 7.721173 27 C 4.959418 8.021455 10.977116 4.825121 6.741564 28 C 6.071266 9.956272 13.448884 7.373212 8.757740 29 C 6.274979 9.377440 12.186072 5.991783 7.904565 30 C 6.752637 10.270814 13.375272 7.178703 8.844307 31 C 8.176438 11.657225 14.625897 8.403750 10.092645 32 H 2.792563 2.406219 6.044668 3.293906 4.038597 33 H 3.253359 3.868232 7.398988 2.520278 2.072735 34 H 3.180027 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998423 6.936521 2.492931 5.170397 36 H 4.823346 4.006357 5.443766 3.066995 5.113609 37 H 3.908462 4.700929 7.049417 3.819856 5.900684 38 H 5.137428 4.527601 6.320610 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925841 2.574770 2.601553 5.816207 4.980013 41 H 8.292877 5.180893 2.586984 4.748930 5.424791 42 H 5.645768 2.961076 5.841410 4.859875 2.124632 43 H 2.445002 6.781907 11.049839 6.068064 6.570668 44 H 7.934116 5.977129 6.585544 4.657651 3.120195 45 H 4.433386 8.663246 12.603468 6.945421 7.931016 46 H 4.880080 7.400441 10.050725 3.911983 6.109812 47 H 6.772713 10.812569 14.442369 8.405231 9.648398 48 H 7.094058 9.852403 12.296674 6.158002 8.238366 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834684 12.915997 0.000000 10 C 3.194208 2.957285 4.400518 10.307646 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547401 2.418461 3.593634 10.365615 1.543370 13 C 4.628595 3.288606 4.147158 11.729981 1.526363 14 C 2.979505 5.373905 6.881709 10.002837 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496476 4.074241 4.236195 12.846162 2.558862 17 C 5.429853 3.619115 4.531084 12.087805 2.539147 18 C 1.374995 6.038765 7.785614 6.845786 4.380055 19 C 6.819449 4.964591 4.700315 14.132035 3.846636 20 C 6.765007 4.586851 4.969386 13.434567 3.828263 21 C 6.053842 2.197193 1.319030 12.396244 3.519276 22 C 2.308005 6.442329 7.885296 7.758006 4.737198 23 C 7.341410 5.155267 5.028915 14.374551 4.311337 24 C 2.445362 6.791878 8.700612 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976928 4.057462 26 C 3.731034 7.945952 9.762473 4.820352 6.766367 27 C 2.813729 6.650193 8.743837 4.823101 5.550228 28 C 4.860383 8.826925 10.732082 3.501497 7.862263 29 C 4.194768 7.676686 9.811351 3.503990 6.839511 30 C 5.050894 8.710819 10.759169 2.586587 7.899096 31 C 6.443941 9.855425 11.928200 1.159075 9.216241 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977121 2.711326 4.198532 9.386402 2.147920 34 H 3.942466 3.294437 3.912067 10.968092 2.193712 35 H 2.716932 5.306391 7.078377 9.185670 2.804510 36 H 4.009533 5.447977 6.769331 10.941964 2.747255 37 H 3.226816 6.382291 7.832657 10.061110 3.485010 38 H 3.768409 2.024625 4.126309 9.647543 1.926691 39 H 5.185099 3.571823 4.909209 11.367040 2.702149 40 H 7.561203 5.763774 5.176217 14.983001 4.705574 41 H 7.497358 5.199550 5.614901 13.827615 4.698394 42 H 6.355823 3.221359 2.146397 12.959738 3.911458 43 H 3.346880 7.271246 8.608510 7.731107 5.745605 44 H 7.216741 2.096394 2.142592 12.218578 4.891956 45 H 4.091829 8.317140 9.969855 5.620911 7.052493 46 H 2.428333 5.933405 8.088009 5.642346 4.775008 47 H 5.825006 9.759126 11.597078 3.479686 8.836927 48 H 4.821951 7.846573 10.046399 3.484271 7.171943 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366316 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501133 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621380 8.269687 6.568711 4.715925 27 C 5.179959 5.774596 6.983528 5.293238 4.100222 28 C 7.328223 7.754260 9.364836 7.626030 5.958056 29 C 6.537152 7.042534 8.246547 6.554571 5.481920 30 C 7.501972 7.943349 9.359973 7.624939 6.283418 31 C 8.873260 9.269067 10.655296 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749425 6.231315 5.502953 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006832 45 H 6.334589 6.779741 8.538665 6.892025 4.845436 46 H 4.519083 5.192163 6.137578 4.513481 3.686331 47 H 8.268457 8.647560 10.346989 8.606370 6.854277 48 H 6.995147 7.489905 8.494176 6.867071 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190239 6.804903 4.131264 4.812840 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705521 1.466535 9.215922 9.074608 25 C 4.521425 4.155543 7.319568 5.120152 4.788865 26 C 9.080987 9.059640 2.503940 10.442277 10.426597 27 C 8.057457 7.472845 2.471646 9.349181 8.840932 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370696 8.632013 3.747967 10.643839 9.987395 30 C 10.402825 9.856774 4.259227 11.716538 11.226895 31 C 11.743524 11.068668 5.686718 13.041326 12.426944 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204134 4.614094 4.235903 5.206716 35 H 4.580976 3.791791 4.031489 5.600569 4.956733 36 H 3.415814 2.923452 5.315202 4.191098 3.782416 37 H 4.580931 4.559247 4.307637 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694772 7.032588 4.001135 5.209393 43 H 7.531522 8.246992 2.209022 8.875335 9.505987 44 H 5.390811 4.671951 8.060206 5.861203 5.188254 45 H 9.207633 9.455108 2.734137 10.574120 10.798564 46 H 7.291308 6.512887 2.653293 8.536363 7.867819 47 H 11.198414 11.070650 4.643283 12.560333 12.448113 48 H 9.705405 8.710565 4.612886 10.921139 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847644 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216026 8.073948 0.000000 26 C 8.889408 3.026679 11.028799 1.398222 9.189530 27 C 8.047300 3.762480 9.668258 1.398191 7.930146 28 C 9.956582 4.405712 12.120124 2.416766 10.050991 29 C 9.210107 4.942932 10.891585 2.416757 8.909743 30 C 10.106846 5.207367 12.063346 2.792942 9.928060 31 C 11.354423 6.611674 13.326127 4.220453 11.030674 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607974 3.877968 34 H 2.645235 4.380468 5.192242 5.889962 4.125361 35 H 6.308973 4.833281 5.727503 4.808718 6.486182 36 H 5.978648 5.788415 4.315966 6.336010 6.422927 37 H 6.866791 4.696291 5.918206 5.337372 7.509299 38 H 3.743989 5.581994 5.059071 5.562384 3.225334 39 H 4.678737 7.179796 3.365265 7.308238 4.239183 40 H 4.578297 8.487903 2.155553 9.943323 5.812654 41 H 5.648276 9.350621 2.135559 9.735987 5.304317 42 H 1.077201 6.800821 4.889289 8.190615 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427009 44 H 3.124390 8.493816 5.744411 8.685439 1.076893 45 H 9.011172 2.731424 11.279800 2.155349 9.531910 46 H 7.442366 4.017646 8.758569 2.137561 7.219989 47 H 10.805590 5.067550 13.111051 3.397111 10.958418 48 H 9.558819 5.880369 11.036009 3.397147 9.038827 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110297 8.060307 7.484089 8.363948 33 H 5.678141 4.916007 6.773047 6.146136 6.979696 34 H 6.899052 6.377845 8.126443 7.687764 8.479585 35 H 6.150586 4.565763 7.074608 5.743898 6.905397 36 H 7.639321 6.260900 8.677017 7.486573 8.615082 37 H 6.509504 5.482737 7.585334 6.720902 7.682281 38 H 6.873411 5.226611 7.725618 6.299116 7.480104 39 H 8.690667 6.897222 9.565422 7.963962 9.247127 40 H 11.112741 10.182989 12.338475 11.505079 12.523706 41 H 11.112527 9.370710 12.031884 10.437429 11.729575 42 H 9.166594 8.548570 10.314482 9.767870 10.593148 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803741 8.399770 10.562397 9.268810 10.321080 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294438 3.328527 0.000000 34 H 9.846635 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522771 1.771593 37 H 8.980791 2.482550 4.885741 4.825137 1.768737 38 H 8.647581 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256081 4.486579 4.652262 3.442166 40 H 13.875081 4.513951 6.118342 4.702633 6.487325 41 H 12.865168 5.744475 6.555640 6.209522 5.500871 42 H 11.887806 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587260 5.141616 5.891202 44 H 11.334366 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840006 5.867582 6.891175 6.631541 46 H 4.589354 5.530704 4.446581 5.899191 3.688233 47 H 2.664816 8.941154 7.651595 8.952878 8.098478 48 H 2.666825 8.004646 6.646368 8.236618 5.947178 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023008 4.583690 2.405783 0.000000 40 H 5.021535 6.209500 5.975441 4.938088 0.000000 41 H 4.422089 6.188661 4.731794 2.497905 4.283761 42 H 6.214798 6.991694 4.554504 5.339772 4.212590 43 H 6.831468 5.670336 6.556954 8.231807 9.323956 44 H 7.098663 8.263758 3.744279 4.600381 6.581954 45 H 7.972304 6.748438 7.384628 9.197659 11.157182 46 H 5.406850 4.841009 4.341375 5.882826 9.420581 47 H 9.670488 8.509714 8.744788 10.619195 13.242984 48 H 7.709268 7.107730 6.403250 7.938097 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505686 4.152652 9.280200 0.000000 45 H 11.556811 9.167443 2.264012 10.224171 0.000000 46 H 8.351946 8.005022 4.767165 7.662279 4.279379 47 H 13.080876 11.118332 4.706559 11.477680 2.452030 48 H 10.373800 10.204404 6.322576 9.286127 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337842255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939482695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2765 2524. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000003371 -0.000002002 2 9 0.000000069 -0.000003687 -0.000001700 3 9 0.000000415 -0.000000405 -0.000001914 4 8 0.000000008 0.000001410 0.000000461 5 7 -0.000001220 -0.000001863 0.000003033 6 7 0.000000200 0.000000182 -0.000001165 7 7 -0.000000693 -0.000000431 0.000003810 8 7 -0.000001380 -0.000002694 0.000004844 9 7 -0.000000295 0.000005482 0.000002245 10 6 -0.000000024 -0.000000389 -0.000000208 11 6 0.000000449 -0.000000710 -0.000002095 12 6 -0.000000486 -0.000001887 0.000001128 13 6 0.000000039 -0.000000450 -0.000000531 14 6 0.000000951 0.000001029 -0.000003408 15 6 0.000000513 -0.000001055 -0.000001791 16 6 0.000000135 -0.000002067 -0.000001297 17 6 0.000000388 0.000001310 -0.000000412 18 6 0.000000037 -0.000000559 -0.000001021 19 6 0.000000486 -0.000002075 -0.000001688 20 6 0.000000223 0.000001316 -0.000001028 21 6 -0.000000807 -0.000003196 0.000003089 22 6 0.000000118 -0.000002562 -0.000001131 23 6 0.000000323 -0.000000446 -0.000001262 24 6 0.000000163 0.000000734 -0.000000252 25 6 -0.000001493 -0.000000439 0.000004835 26 6 0.000000146 0.000000070 -0.000000065 27 6 0.000000119 0.000002674 0.000000165 28 6 -0.000000023 0.000001300 0.000000487 29 6 0.000000082 0.000003891 0.000000916 30 6 -0.000000132 0.000003191 0.000001036 31 6 0.000000125 0.000004572 0.000001608 32 1 0.000000603 -0.000001965 -0.000002836 33 1 -0.000000540 -0.000001677 0.000001661 34 1 -0.000000352 -0.000003352 0.000000444 35 1 0.000000871 0.000002306 -0.000002753 36 1 0.000001045 0.000001337 -0.000003697 37 1 0.000001265 0.000000751 -0.000004756 38 1 -0.000000347 0.000001527 0.000001755 39 1 0.000000253 0.000002634 -0.000000159 40 1 0.000000328 -0.000003424 -0.000002211 41 1 0.000000375 0.000002636 -0.000000856 42 1 -0.000000930 -0.000004477 0.000002406 43 1 0.000000088 -0.000003443 -0.000001155 44 1 -0.000001489 0.000000405 0.000005890 45 1 0.000000024 -0.000001415 -0.000000516 46 1 0.000000155 0.000003128 0.000000187 47 1 -0.000000086 0.000000789 0.000000596 48 1 0.000000054 0.000005362 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000058 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 1.27D-11 DEPred=-4.03D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00243 0.00371 0.00427 0.00574 Eigenvalues --- 0.00785 0.00916 0.01098 0.01432 0.01596 Eigenvalues --- 0.01804 0.01857 0.01922 0.02104 0.02119 Eigenvalues --- 0.02179 0.02184 0.02196 0.02212 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02264 0.02280 Eigenvalues --- 0.02290 0.02314 0.02320 0.02331 0.02401 Eigenvalues --- 0.02533 0.02583 0.02881 0.03324 0.04027 Eigenvalues --- 0.04795 0.04939 0.05145 0.05492 0.05663 Eigenvalues --- 0.05762 0.05883 0.06001 0.06486 0.06910 Eigenvalues --- 0.07394 0.07843 0.08128 0.09250 0.12702 Eigenvalues --- 0.14943 0.15496 0.15741 0.15974 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16048 0.16088 0.16193 0.16788 0.17387 Eigenvalues --- 0.18460 0.18670 0.20135 0.21868 0.22257 Eigenvalues --- 0.22424 0.23043 0.23292 0.23821 0.23969 Eigenvalues --- 0.24574 0.24693 0.24814 0.25000 0.25200 Eigenvalues --- 0.25247 0.25723 0.26194 0.26458 0.26980 Eigenvalues --- 0.28087 0.28929 0.29731 0.30332 0.31318 Eigenvalues --- 0.32625 0.32867 0.33393 0.34480 0.34954 Eigenvalues --- 0.34989 0.35004 0.35259 0.35327 0.35877 Eigenvalues --- 0.35930 0.35951 0.35995 0.36052 0.36061 Eigenvalues --- 0.36149 0.36190 0.36461 0.36513 0.36562 Eigenvalues --- 0.37707 0.40010 0.41137 0.42233 0.42917 Eigenvalues --- 0.43361 0.44086 0.45094 0.45859 0.46394 Eigenvalues --- 0.46796 0.47275 0.47855 0.48034 0.48283 Eigenvalues --- 0.48724 0.49238 0.49672 0.52410 0.53114 Eigenvalues --- 0.53603 0.54756 0.55901 0.58629 0.61540 Eigenvalues --- 0.65224 0.68429 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.83572823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60278613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 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2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11199 -0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19255 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21609 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12870 0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 -0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 0.00000 0.00000 0.00000 0.00000 1.85593 D64 -1.27466 0.00000 0.00000 0.00000 0.00000 -1.27466 D65 -2.26967 0.00000 0.00000 0.00000 0.00000 -2.26967 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0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.516072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597323 2.605484 2 9 0 -3.552195 -0.914067 1.745990 3 9 0 -6.931270 -0.946174 -1.482587 4 8 0 -0.781810 0.289163 -1.229428 5 7 0 -2.155326 1.985563 0.792021 6 7 0 1.555545 -1.055262 0.244786 7 7 0 -1.943807 2.720319 -0.320353 8 7 0 -3.759613 3.467977 0.783448 9 7 0 8.629792 0.828584 -1.738321 10 6 0 -1.498919 -0.196723 -0.124169 11 6 0 -0.868845 -1.561531 0.269917 12 6 0 -1.356862 0.807940 1.038784 13 6 0 -2.968060 -0.400399 -0.484617 14 6 0 -0.773310 -2.487957 -0.938965 15 6 0 0.484339 -1.383570 0.891260 16 6 0 -3.928508 -0.752142 0.455811 17 6 0 -3.410408 -0.241561 -1.794936 18 6 0 2.646540 -0.947035 1.074622 19 6 0 -5.262376 -0.941250 0.156316 20 6 0 -4.740096 -0.422377 -2.148879 21 6 0 -3.247938 2.435172 1.424809 22 6 0 2.385735 -1.203367 2.393214 23 6 0 -5.644071 -0.769095 -1.162304 24 6 0 3.940031 -0.573322 0.493292 25 6 0 -2.930775 3.596650 -0.276172 26 6 0 5.115896 -0.571144 1.249838 27 6 0 4.002980 -0.207936 -0.854843 28 6 0 6.321962 -0.210312 0.681410 29 6 0 5.204954 0.153725 -1.433386 30 6 0 6.373603 0.155443 -0.667375 31 6 0 7.618517 0.527047 -1.258894 32 1 0 -1.530339 -1.997874 1.019790 33 1 0 -0.309784 1.097460 1.110582 34 1 0 -1.677498 0.381442 1.984434 35 1 0 -0.088055 -2.064652 -1.668700 36 1 0 -1.750480 -2.615732 -1.401873 37 1 0 -0.402016 -3.464961 -0.634779 38 1 0 -1.000094 1.231856 -1.316846 39 1 0 -2.680046 0.024152 -2.544451 40 1 0 -5.973703 -1.208745 0.922033 41 1 0 -5.077579 -0.298368 -3.166827 42 1 0 -3.619624 1.987750 2.331464 43 1 0 3.059524 -1.180706 3.232079 44 1 0 -3.047989 4.353597 -1.033134 45 1 0 5.093758 -0.861550 2.290893 46 1 0 3.092462 -0.211756 -1.435454 47 1 0 7.227158 -0.212591 1.271130 48 1 0 5.247015 0.436461 -2.475334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423805 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534378 4.239800 6.277420 0.000000 5 N 4.946637 3.356956 6.048021 2.974991 0.000000 6 N 2.557928 5.325651 8.661509 3.073112 4.828731 7 N 5.862494 4.479447 6.298312 2.843796 1.349808 8 N 7.011584 4.491304 5.888892 4.798316 2.184344 9 N 9.333277 12.789764 15.664030 9.440774 11.138223 10 C 3.794070 2.868452 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550794 2.878357 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172327 6.371271 2.792282 4.991859 15 C 1.745330 4.152662 7.798572 2.983033 4.281208 16 C 5.202577 1.353659 3.579331 3.718341 3.279061 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235073 9.913312 4.311661 5.633641 19 C 6.509655 2.335064 2.339067 4.848678 4.315567 20 C 7.344472 4.101569 2.349372 4.125495 4.596531 21 C 5.788294 3.378333 5.783890 4.210952 1.340287 22 C 1.712068 5.980100 10.094283 5.038305 5.775320 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055691 5.099748 6.617440 25 C 6.978961 4.982155 6.172248 4.057859 2.082776 26 C 4.700954 8.689049 12.358843 6.455217 7.721206 27 C 4.959417 8.021447 10.977107 4.825105 6.741537 28 C 6.071267 9.956283 13.448886 7.373219 8.757769 29 C 6.274978 9.377433 12.186062 5.991768 7.904542 30 C 6.752637 10.270815 13.375267 7.178700 8.844310 31 C 8.176438 11.657226 14.625891 8.403746 10.092647 32 H 2.792563 2.406222 6.044668 3.293906 4.038596 33 H 3.253364 3.868231 7.398989 2.520277 2.072735 34 H 3.180033 2.291219 6.433111 3.337617 2.055085 35 H 4.377383 4.998422 6.936513 2.492931 5.170396 36 H 4.823345 4.006355 5.443760 3.066998 5.113608 37 H 3.908460 4.700930 7.049413 3.819856 5.900683 38 H 5.137429 4.527600 6.320611 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905702 40 H 6.925846 2.574770 2.601553 5.816207 4.980010 41 H 8.292879 5.180893 2.586984 4.748930 5.424793 42 H 5.645776 2.961058 5.841395 4.859870 2.124632 43 H 2.445003 6.781916 11.049843 6.068064 6.570677 44 H 7.934120 5.977126 6.585548 4.657652 3.120196 45 H 4.433388 8.663266 12.603476 6.945438 7.931071 46 H 4.880078 7.400425 10.050711 3.911949 6.109757 47 H 6.772714 10.812585 14.442374 8.405243 9.648442 48 H 7.094056 9.852390 12.296659 6.157979 8.238323 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834681 12.916000 0.000000 10 C 3.194208 2.957288 4.400515 10.307644 0.000000 11 C 2.476814 4.454010 5.823762 9.998489 1.554026 12 C 3.547403 2.418461 3.593633 10.365616 1.543370 13 C 4.628594 3.288610 4.147152 11.729977 1.526363 14 C 2.979504 5.373908 6.881704 10.002837 2.537746 15 C 1.293521 4.919940 6.446724 8.840630 2.524483 16 C 5.496476 4.074243 4.236187 12.846160 2.558862 17 C 5.429850 3.619122 4.531079 12.087798 2.539147 18 C 1.374995 6.038769 7.785622 6.845785 4.380056 19 C 6.819449 4.964595 4.700306 14.132032 3.846636 20 C 6.765003 4.586859 4.969380 13.434559 3.828263 21 C 6.053844 2.197193 1.319030 12.396249 3.519272 22 C 2.308006 6.442335 7.885308 7.758006 4.737201 23 C 7.341407 5.155273 5.028907 14.374545 4.311336 24 C 2.445362 6.791881 8.700621 5.379526 5.486826 25 C 6.483730 1.320611 1.351415 11.976927 4.057462 26 C 3.731032 7.945983 9.762514 4.820352 6.766377 27 C 2.813731 6.650160 8.743808 4.823101 5.550216 28 C 4.860382 8.826951 10.732119 3.501498 7.862272 29 C 4.194770 7.676655 9.811323 3.503989 6.839500 30 C 5.050894 8.710817 10.759174 2.586587 7.899095 31 C 6.443941 9.855422 11.928204 1.159075 9.216239 32 H 3.318408 4.922224 5.907710 10.900657 2.133958 33 H 2.977125 2.711323 4.198533 9.386404 2.147920 34 H 3.942469 3.294437 3.912066 10.968094 2.193712 35 H 2.716932 5.306393 7.078372 9.185670 2.804509 36 H 4.009533 5.447982 6.769325 10.941964 2.747256 37 H 3.226814 6.382294 7.832653 10.061109 3.485010 38 H 3.768407 2.024627 4.126308 9.647538 1.926692 39 H 5.185095 3.571831 4.909206 11.367032 2.702150 40 H 7.561203 5.763777 5.176207 14.982999 4.705573 41 H 7.497355 5.199559 5.614896 13.827606 4.698394 42 H 6.355826 3.221359 2.146397 12.959746 3.911451 43 H 3.346880 7.271251 8.608523 7.731107 5.745608 44 H 7.216742 2.096394 2.142592 12.218575 4.891958 45 H 4.091825 8.317194 9.969923 5.620912 7.052511 46 H 2.428338 5.933339 8.087946 5.642346 4.774983 47 H 5.825004 9.759169 11.597135 3.479687 8.836940 48 H 4.821954 7.846519 10.046346 3.484270 7.171925 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479011 17 C 3.530649 3.653557 1.392063 3.568371 4.867124 18 C 3.658291 4.371321 5.852672 4.257269 2.213436 19 C 4.438555 4.369378 2.442785 4.872747 5.810381 20 C 4.704766 4.808446 2.431123 4.633131 6.120544 21 C 4.792441 2.524493 3.429971 5.995699 5.366317 22 C 3.902430 4.459469 6.131051 4.767929 2.429741 23 C 5.047969 5.070699 2.785001 5.169979 6.492466 24 C 4.914443 5.501138 6.979107 5.285146 3.571650 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144774 6.621406 8.269694 6.568696 4.715924 27 C 5.179960 5.774576 6.983517 5.293252 4.100223 28 C 7.328222 7.754282 9.364842 7.626019 5.958054 29 C 6.537154 7.042517 8.246537 6.554583 5.481921 30 C 7.501972 7.943351 9.359970 7.624939 6.283418 31 C 8.873260 9.269069 10.655293 8.922743 7.692211 32 H 1.090999 2.811237 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714523 1.085801 2.893621 4.194910 2.997305 35 H 2.149651 4.146340 3.530754 1.086864 2.710148 36 H 2.164139 4.222947 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703445 3.899322 2.122761 3.538915 4.878434 40 H 5.158418 5.039432 3.415548 5.669549 6.460481 41 H 5.578551 5.723183 3.413903 5.318308 6.969983 42 H 4.941068 2.860606 3.749413 6.231305 5.502954 43 H 4.934725 5.316927 7.124217 5.813529 3.485995 44 H 6.437030 4.441220 4.786203 7.210402 7.006834 45 H 6.334584 6.779784 8.538679 6.892000 4.845433 46 H 4.519086 5.192120 6.137557 4.513511 3.686333 47 H 8.268454 8.647593 10.346999 8.606351 6.854276 48 H 6.995150 7.489873 8.494160 6.867092 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739338 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400163 4.190233 6.804912 4.131255 4.812834 22 C 6.620181 7.215327 1.368360 7.972830 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705518 1.466535 9.215923 9.074605 25 C 4.521423 4.155545 7.319574 5.120151 4.788868 26 C 9.080996 9.059644 2.503940 10.442285 10.426600 27 C 8.057449 7.472833 2.471646 9.349172 8.840921 28 C 10.267259 10.042525 3.769098 11.619247 11.420361 29 C 9.370688 8.632000 3.747967 10.643830 9.987384 30 C 10.402825 9.856769 4.259227 11.716537 11.226889 31 C 11.743523 11.068662 5.686718 13.041324 12.426938 32 H 2.760640 3.813395 4.307388 3.973681 4.777572 33 H 4.116420 4.455208 3.594595 5.440141 5.706282 34 H 2.947668 4.204135 4.614100 4.235904 5.206718 35 H 4.580973 3.791784 4.031488 5.600564 4.956725 36 H 3.415811 2.923449 5.315201 4.191093 3.782411 37 H 4.580930 4.559243 4.307632 5.533358 5.510785 38 H 3.956535 2.865160 4.874897 5.005961 4.173293 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159808 8.835874 3.389798 1.079580 42 H 3.334740 4.694760 7.032598 4.001118 5.209380 43 H 7.531528 8.246993 2.209022 8.875341 9.505989 44 H 5.390811 4.671955 8.060211 5.861204 5.188260 45 H 9.207648 9.455117 2.734136 10.574133 10.798571 46 H 7.291291 6.512867 2.653293 8.536347 7.867801 47 H 11.198426 11.070655 4.643284 12.560343 12.448118 48 H 9.705391 8.710547 4.612886 10.921125 10.029285 21 22 23 24 25 21 C 0.000000 22 C 6.776063 0.000000 23 C 4.764655 8.792501 0.000000 24 C 7.847653 2.534264 9.728018 0.000000 25 C 2.083977 7.644021 5.216027 8.073953 0.000000 26 C 8.889447 3.026681 11.028803 1.398222 9.189567 27 C 8.047275 3.762478 9.668248 1.398191 7.930113 28 C 9.956616 4.405714 12.120126 2.416766 10.051023 29 C 9.210084 4.942930 10.891575 2.416757 8.909712 30 C 10.106852 5.207366 12.063342 2.792941 9.928061 31 C 11.354428 6.611673 13.326123 4.220453 11.030674 32 H 4.771382 4.225301 4.816038 5.677279 5.910959 33 H 3.243602 3.768922 6.091359 4.607981 3.877967 34 H 2.645235 4.380477 5.192244 5.889967 4.125361 35 H 6.308968 4.833280 5.727497 4.808717 6.486181 36 H 5.978641 5.788413 4.315960 6.336009 6.422927 37 H 6.866786 4.696286 5.918202 5.337368 7.509299 38 H 3.743988 5.581997 5.059072 5.562383 3.225335 39 H 4.678733 7.179796 3.365266 7.308234 4.239186 40 H 4.578287 8.487908 2.155553 9.943324 5.812652 41 H 5.648270 9.350621 2.135559 9.735983 5.304321 42 H 1.077200 6.800836 4.889273 8.190626 3.140515 43 H 7.491653 1.076197 9.758718 2.940265 8.427018 44 H 3.124390 8.493824 5.744414 8.685444 1.076893 45 H 9.011236 2.731428 11.279809 2.155349 9.531973 46 H 7.442311 4.017643 8.758552 2.137561 7.219922 47 H 10.805641 5.067552 13.111057 3.397111 10.958470 48 H 9.558775 5.880367 11.035994 3.397147 9.038769 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711544 2.447352 2.448490 1.427513 32 H 6.801539 6.110299 8.060305 7.484091 8.363947 33 H 5.678173 4.915983 6.773073 6.146116 6.979699 34 H 6.899077 6.377828 8.126463 7.687750 8.479588 35 H 6.150573 4.565778 7.074597 5.743911 6.905397 36 H 7.639308 6.260912 8.677006 7.486584 8.615082 37 H 6.509479 5.482758 7.585313 6.720921 7.682279 38 H 6.873428 5.226585 7.725632 6.299092 7.480100 39 H 8.690669 6.897208 9.565422 7.963949 9.247120 40 H 11.112749 10.182981 12.338482 11.505072 12.523705 41 H 11.112528 9.370698 12.031883 10.437417 11.729569 42 H 9.166633 8.548548 10.314518 9.767851 10.593157 43 H 2.920533 4.305731 4.253360 5.305670 5.289060 44 H 9.803778 8.399734 10.562429 9.268775 10.321079 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294441 3.328527 0.000000 34 H 9.846638 2.571641 1.773962 0.000000 35 H 8.141013 3.051659 4.215748 4.674944 0.000000 36 H 9.883097 2.508917 4.709122 4.522771 1.771593 37 H 8.980790 2.482551 4.885743 4.825137 1.768737 38 H 8.647576 4.021465 2.527251 3.475706 3.438398 39 H 10.390667 4.256082 4.486579 4.652264 3.442159 40 H 13.875080 4.513951 6.118341 4.702634 6.487320 41 H 12.865161 5.744475 6.555641 6.209524 5.500863 42 H 11.887814 4.687302 3.638435 2.544112 6.700392 43 H 6.623418 5.160313 4.587268 5.141624 5.891201 44 H 11.334364 6.845359 4.764001 5.173198 7.096413 45 H 4.572044 6.840000 5.867634 6.891216 6.631517 46 H 4.589355 5.530708 4.446529 5.899156 3.688268 47 H 2.664816 8.941150 7.651634 8.952909 8.098461 48 H 2.666825 8.004649 6.646332 8.236591 5.947201 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023006 4.583686 2.405785 0.000000 40 H 5.021530 6.209498 5.975441 4.938088 0.000000 41 H 4.422084 6.188656 4.731796 2.497906 4.283761 42 H 6.214785 6.991685 4.554501 5.339763 4.212572 43 H 6.831467 5.670332 6.556956 8.231806 9.323962 44 H 7.098665 8.263759 3.744280 4.600387 6.581954 45 H 7.972281 6.748396 7.384657 9.197665 11.157196 46 H 5.406877 4.841054 4.341324 5.882803 9.420566 47 H 9.670471 8.509683 8.744811 10.619199 13.242994 48 H 7.709289 7.107763 6.403211 7.938077 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130512 0.000000 43 H 10.389271 7.447230 0.000000 44 H 5.505693 4.152652 9.280208 0.000000 45 H 11.556815 9.167507 2.264024 10.224234 0.000000 46 H 8.351929 8.004973 4.767160 7.662209 4.279379 47 H 13.080878 11.118385 4.706564 11.477732 2.452031 48 H 10.373782 10.204366 6.322571 9.286064 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338657139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940297519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1295 384. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000003526 -0.000002069 2 9 0.000000162 -0.000003801 -0.000001246 3 9 0.000000592 -0.000000394 -0.000001792 4 8 -0.000000053 0.000001475 0.000000552 5 7 -0.000000243 -0.000001854 0.000002261 6 7 0.000000505 0.000000259 -0.000001201 7 7 -0.000001288 -0.000000107 0.000003708 8 7 -0.000001416 -0.000002183 0.000004393 9 7 0.000000054 0.000005641 0.000002137 10 6 0.000000112 -0.000000311 -0.000000464 11 6 0.000000496 -0.000000570 -0.000002101 12 6 -0.000000353 -0.000001978 0.000001136 13 6 0.000000336 -0.000000270 -0.000000965 14 6 0.000000979 0.000001001 -0.000003460 15 6 0.000000118 -0.000001117 -0.000001621 16 6 0.000000166 -0.000002057 -0.000001243 17 6 0.000000028 0.000001277 -0.000000691 18 6 0.000000387 -0.000000638 -0.000000767 19 6 0.000000164 -0.000002143 -0.000001646 20 6 0.000000484 0.000001331 -0.000000766 21 6 -0.000001444 -0.000003099 0.000003428 22 6 0.000000209 -0.000002339 -0.000001488 23 6 0.000000228 -0.000000334 -0.000001956 24 6 0.000000104 0.000000710 -0.000000183 25 6 -0.000001057 -0.000000941 0.000005075 26 6 -0.000000170 0.000000058 -0.000000184 27 6 0.000000125 0.000002584 0.000000402 28 6 -0.000000016 0.000001327 0.000000609 29 6 -0.000000051 0.000003839 0.000000846 30 6 0.000000087 0.000003282 0.000001006 31 6 -0.000000390 0.000004320 0.000001754 32 1 0.000000546 -0.000001980 -0.000002794 33 1 -0.000000571 -0.000001669 0.000001663 34 1 -0.000000419 -0.000003481 0.000000623 35 1 0.000000877 0.000002307 -0.000002749 36 1 0.000001048 0.000001343 -0.000003681 37 1 0.000001270 0.000000742 -0.000004734 38 1 -0.000000368 0.000001430 0.000001848 39 1 0.000000140 0.000002579 0.000000027 40 1 0.000000208 -0.000003460 -0.000002092 41 1 0.000000422 0.000002609 -0.000000681 42 1 -0.000001080 -0.000004630 0.000002841 43 1 -0.000000012 -0.000003427 -0.000001241 44 1 -0.000001470 0.000000263 0.000006041 45 1 0.000000043 -0.000001333 -0.000000576 46 1 0.000000218 0.000003089 0.000000166 47 1 -0.000000095 0.000000841 0.000000592 48 1 0.000000077 0.000005333 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000093 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 1.64D-11 DEPred=-9.52D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00226 0.00385 0.00449 0.00580 Eigenvalues --- 0.00788 0.00915 0.01114 0.01432 0.01594 Eigenvalues --- 0.01810 0.01857 0.01929 0.02106 0.02119 Eigenvalues --- 0.02180 0.02185 0.02194 0.02213 0.02229 Eigenvalues --- 0.02236 0.02243 0.02255 0.02272 0.02280 Eigenvalues --- 0.02289 0.02314 0.02319 0.02331 0.02391 Eigenvalues --- 0.02534 0.02564 0.02956 0.03394 0.04030 Eigenvalues --- 0.04819 0.05033 0.05151 0.05494 0.05664 Eigenvalues --- 0.05761 0.05877 0.06057 0.06523 0.06882 Eigenvalues --- 0.07452 0.07858 0.08142 0.09268 0.12702 Eigenvalues --- 0.14853 0.15488 0.15744 0.15974 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16015 Eigenvalues --- 0.16041 0.16084 0.16183 0.16811 0.17340 Eigenvalues --- 0.18451 0.18707 0.20454 0.21864 0.22244 Eigenvalues --- 0.22404 0.23085 0.23248 0.23802 0.23959 Eigenvalues --- 0.24550 0.24697 0.24812 0.24997 0.25205 Eigenvalues --- 0.25213 0.25726 0.26212 0.26510 0.27084 Eigenvalues --- 0.28116 0.28848 0.29744 0.30423 0.31341 Eigenvalues --- 0.32613 0.32966 0.33425 0.34565 0.34955 Eigenvalues --- 0.34989 0.35004 0.35258 0.35361 0.35880 Eigenvalues --- 0.35930 0.35950 0.35995 0.36050 0.36068 Eigenvalues --- 0.36155 0.36178 0.36443 0.36516 0.36588 Eigenvalues --- 0.37590 0.40016 0.41199 0.42251 0.42917 Eigenvalues --- 0.43377 0.43990 0.45041 0.46067 0.46664 Eigenvalues --- 0.46836 0.47281 0.47826 0.48032 0.48287 Eigenvalues --- 0.48645 0.49261 0.49820 0.52478 0.53406 Eigenvalues --- 0.53616 0.54539 0.55997 0.58663 0.61561 Eigenvalues --- 0.65139 0.68430 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.83332784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28010 0.71990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 -0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 -0.00000 0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 0.00000 2.00580 A67 2.12264 -0.00000 -0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A73 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0.00000 -0.00000 -0.79136 D7 1.33325 -0.00000 -0.00000 0.00000 -0.00000 1.33324 D8 3.02526 0.00000 0.00000 -0.00000 0.00000 3.02526 D9 0.01590 0.00000 0.00000 -0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 -0.00000 0.00000 -1.01678 D11 1.05599 0.00000 0.00000 -0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00001 -0.00000 0.00000 3.12592 D13 1.96171 0.00000 0.00001 -0.00000 0.00000 1.96172 D14 -2.24869 0.00000 0.00001 -0.00000 0.00000 -2.24869 D15 -0.17877 0.00000 0.00001 -0.00000 0.00001 -0.17876 D16 -0.02246 -0.00000 -0.00000 0.00000 -0.00000 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 -0.00000 -0.00000 0.00000 -0.00000 -3.01411 D19 0.13150 0.00000 -0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D21 3.12726 -0.00000 -0.00000 0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 -0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 -0.00000 0.00000 -0.00000 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-2.94918 D43 1.25172 -0.00000 -0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 -0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 -0.00000 -0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 0.00000 -0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 0.00000 -0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 0.00000 -0.00000 -0.00000 -0.00000 -3.03220 D49 0.11199 0.00000 -0.00000 -0.00000 -0.00000 0.11199 D50 1.19255 -0.00000 -0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 -0.00000 -0.00000 -0.00000 -1.94645 D52 -0.92810 0.00000 -0.00000 -0.00000 -0.00000 -0.92810 D53 2.21609 -0.00000 -0.00000 -0.00000 -0.00000 2.21609 D54 1.12869 -0.00000 0.00000 -0.00000 0.00000 1.12870 D55 -0.96955 -0.00000 0.00000 -0.00000 0.00000 -0.96955 D56 -3.06609 -0.00000 0.00000 -0.00000 0.00000 -3.06608 D57 -1.03453 0.00000 0.00000 -0.00000 0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 0.00000 -3.13277 D59 1.05388 0.00000 0.00000 -0.00000 0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85593 -0.00000 -0.00000 -0.00000 -0.00000 1.85593 D64 -1.27466 -0.00000 -0.00000 -0.00000 -0.00000 -1.27466 D65 -2.26967 -0.00000 -0.00000 -0.00000 -0.00000 -2.26967 D66 0.88293 0.00000 -0.00000 -0.00000 -0.00000 0.88293 D67 -0.17565 -0.00000 -0.00000 -0.00000 -0.00000 -0.17565 D68 2.97695 0.00000 -0.00000 -0.00000 -0.00000 2.97695 D69 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 -0.00000 0.00000 -0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 0.00000 0.00000 -0.00000 0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 -0.00000 0.00000 3.13677 D78 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 -0.00000 0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D89 -3.03072 -0.00000 -0.00003 0.00000 -0.00003 -3.03076 D90 0.11126 -0.00000 -0.00003 0.00000 -0.00003 0.11123 D91 0.11737 -0.00000 -0.00003 0.00000 -0.00003 0.11733 D92 -3.02384 -0.00000 -0.00003 0.00000 -0.00003 -3.02387 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13990 0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01344 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 0.00000 -0.00000 -3.12854 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D108 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 -0.00000 0.00000 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.387664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597325 2.605478 2 9 0 -3.552193 -0.914081 1.745986 3 9 0 -6.931271 -0.946168 -1.482588 4 8 0 -0.781811 0.289168 -1.229427 5 7 0 -2.155327 1.985560 0.792028 6 7 0 1.555546 -1.055263 0.244782 7 7 0 -1.943811 2.720318 -0.320345 8 7 0 -3.759612 3.467976 0.783463 9 7 0 8.629797 0.828575 -1.738319 10 6 0 -1.498919 -0.196723 -0.124170 11 6 0 -0.868845 -1.561532 0.269910 12 6 0 -1.356863 0.807936 1.038787 13 6 0 -2.968061 -0.400398 -0.484618 14 6 0 -0.773308 -2.487953 -0.938975 15 6 0 0.484339 -1.383572 0.891254 16 6 0 -3.928508 -0.752148 0.455809 17 6 0 -3.410411 -0.241551 -1.794936 18 6 0 2.646540 -0.947035 1.074619 19 6 0 -5.262377 -0.941254 0.156314 20 6 0 -4.740099 -0.422366 -2.148878 21 6 0 -3.247936 2.435170 1.424821 22 6 0 2.385733 -1.203366 2.393210 23 6 0 -5.644073 -0.769090 -1.162304 24 6 0 3.940031 -0.573322 0.493291 25 6 0 -2.930777 3.596650 -0.276159 26 6 0 5.115890 -0.571107 1.249847 27 6 0 4.002988 -0.207973 -0.854855 28 6 0 6.321956 -0.210278 0.681420 29 6 0 5.204963 0.153684 -1.433397 30 6 0 6.373606 0.155438 -0.667375 31 6 0 7.618520 0.527039 -1.258893 32 1 0 -1.530339 -1.997878 1.019782 33 1 0 -0.309785 1.097456 1.110586 34 1 0 -1.677500 0.381434 1.984435 35 1 0 -0.088053 -2.064646 -1.668708 36 1 0 -1.750478 -2.615727 -1.401884 37 1 0 -0.402015 -3.464958 -0.634792 38 1 0 -1.000096 1.231861 -1.316842 39 1 0 -2.680050 0.024167 -2.544449 40 1 0 -5.973702 -1.208754 0.922030 41 1 0 -5.077582 -0.298350 -3.166826 42 1 0 -3.619619 1.987748 2.331477 43 1 0 3.059521 -1.180707 3.232076 44 1 0 -3.047993 4.353598 -1.033119 45 1 0 5.093745 -0.861480 2.290911 46 1 0 3.092476 -0.211820 -1.435474 47 1 0 7.227146 -0.212527 1.271149 48 1 0 5.247030 0.436390 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946632 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073113 4.828733 7 N 5.862490 4.479450 6.298308 2.843794 1.349808 8 N 7.011578 4.491313 5.888894 4.798317 2.184344 9 N 9.333277 12.789766 15.664034 9.440779 11.138230 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550789 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172325 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235071 9.913313 4.311661 5.633639 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788288 3.378342 5.783894 4.210953 1.340287 22 C 1.712068 5.980096 10.094282 5.038303 5.775314 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055692 5.099749 6.617440 25 C 6.978956 4.982160 6.172246 4.057858 2.082776 26 C 4.700954 8.689042 12.358841 6.455211 7.721187 27 C 4.959418 8.021454 10.977113 4.825118 6.741562 28 C 6.071266 9.956278 13.448885 7.373215 8.757755 29 C 6.274978 9.377440 12.186069 5.991780 7.904565 30 C 6.752637 10.270817 13.375271 7.178704 8.844314 31 C 8.176438 11.657228 14.625896 8.403751 10.092653 32 H 2.792563 2.406218 6.044669 3.293906 4.038596 33 H 3.253357 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998420 6.936517 2.492932 5.170397 36 H 4.823346 4.006353 5.443764 3.066997 5.113608 37 H 3.908463 4.700926 7.049415 3.819856 5.900684 38 H 5.137426 4.527602 6.320611 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905698 40 H 6.925844 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645770 2.961073 5.841403 4.859873 2.124632 43 H 2.445003 6.781911 11.049841 6.068062 6.570671 44 H 7.934115 5.977130 6.585544 4.657650 3.120195 45 H 4.433387 8.663254 12.603471 6.945426 7.931036 46 H 4.880079 7.400438 10.050721 3.911975 6.109802 47 H 6.772713 10.812576 14.442371 8.405235 9.648417 48 H 7.094058 9.852401 12.296670 6.157998 8.238361 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834691 12.916008 0.000000 10 C 3.194209 2.957286 4.400516 10.307648 0.000000 11 C 2.476814 4.454008 5.823763 9.998490 1.554026 12 C 3.547405 2.418460 3.593634 10.365622 1.543370 13 C 4.628595 3.288607 4.147155 11.729981 1.526363 14 C 2.979503 5.373906 6.881707 10.002834 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074243 4.236192 12.846163 2.558862 17 C 5.429853 3.619116 4.531079 12.087803 2.539147 18 C 1.374995 6.038768 7.785619 6.845786 4.380056 19 C 6.819449 4.964594 4.700312 14.132035 3.846636 20 C 6.765006 4.586853 4.969380 13.434565 3.828263 21 C 6.053846 2.197193 1.319030 12.396255 3.519274 22 C 2.308005 6.442330 7.885301 7.758006 4.737199 23 C 7.341409 5.155269 5.028910 14.374550 4.311337 24 C 2.445362 6.791882 8.700620 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976937 4.057462 26 C 3.731034 7.945964 9.762491 4.820352 6.766371 27 C 2.813730 6.650189 8.743835 4.823101 5.550226 28 C 4.860383 8.826938 10.732100 3.501497 7.862268 29 C 4.194769 7.676683 9.811351 3.503990 6.839510 30 C 5.050894 8.710824 10.759179 2.586587 7.899098 31 C 6.443941 9.855431 11.928211 1.159075 9.216243 32 H 3.318408 4.922222 5.907712 10.900657 2.133958 33 H 2.977126 2.711325 4.198532 9.386410 2.147920 34 H 3.942471 3.294437 3.912067 10.968099 2.193712 35 H 2.716931 5.306392 7.078375 9.185668 2.804510 36 H 4.009532 5.447979 6.769328 10.941961 2.747256 37 H 3.226814 6.382292 7.832655 10.061105 3.485010 38 H 3.768409 2.024625 4.126308 9.647545 1.926692 39 H 5.185098 3.571823 4.909204 11.367038 2.702149 40 H 7.561203 5.763777 5.176215 14.983002 4.705574 41 H 7.497357 5.199551 5.614895 13.827612 4.698394 42 H 6.355828 3.221359 2.146397 12.959750 3.911455 43 H 3.346880 7.271246 8.608515 7.731107 5.745606 44 H 7.216743 2.096394 2.142592 12.218587 4.891956 45 H 4.091828 8.317159 9.969880 5.620911 7.052499 46 H 2.428335 5.933391 8.087996 5.642346 4.775003 47 H 5.825005 9.759144 11.597102 3.479687 8.836933 48 H 4.821952 7.846565 10.046392 3.484270 7.171940 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371320 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808444 2.431124 4.633136 6.120545 21 C 4.792444 2.524494 3.429975 5.995702 5.366317 22 C 3.902430 4.459464 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501139 6.979108 5.285146 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144775 6.621392 8.269690 6.568705 4.715925 27 C 5.179959 5.774596 6.983526 5.293240 4.100222 28 C 7.328223 7.754272 9.364839 7.626025 5.958055 29 C 6.537153 7.042535 8.246546 6.554573 5.481920 30 C 7.501972 7.943355 9.359974 7.624937 6.283418 31 C 8.873260 9.269074 10.655297 8.922741 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158418 5.039432 3.415549 5.669549 6.460480 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941073 2.860607 3.749421 6.231311 5.502955 43 H 4.934725 5.316922 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334588 6.779757 8.538670 6.892017 4.845435 46 H 4.519084 5.192156 6.137573 4.513488 3.686332 47 H 8.268456 8.647575 10.346993 8.606363 6.854277 48 H 6.995148 7.489902 8.494173 6.867075 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190235 6.804909 4.131261 4.812835 22 C 6.620178 7.215326 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074607 25 C 4.521425 4.155541 7.319572 5.120153 4.788863 26 C 9.080991 9.059642 2.503940 10.442281 10.426599 27 C 8.057456 7.472842 2.471646 9.349179 8.840929 28 C 10.267256 10.042524 3.769098 11.619244 11.420360 29 C 9.370695 8.632010 3.747967 10.643837 9.987392 30 C 10.402827 9.856773 4.259227 11.716539 11.226894 31 C 11.743525 11.068667 5.686718 13.041327 12.426943 32 H 2.760639 3.813397 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947668 4.204133 4.614099 4.235903 5.206715 35 H 4.580973 3.791789 4.031488 5.600566 4.956730 36 H 3.415811 2.923453 5.315201 4.191094 3.782415 37 H 4.580928 4.559247 4.307634 5.533358 5.510789 38 H 3.956536 2.865158 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334752 4.694766 7.032595 4.001129 5.209386 43 H 7.531525 8.246992 2.209022 8.875338 9.505988 44 H 5.390812 4.671949 8.060209 5.861204 5.188253 45 H 9.207639 9.455111 2.734137 10.574125 10.798566 46 H 7.291304 6.512882 2.653293 8.536359 7.867814 47 H 11.198419 11.070652 4.643284 12.560337 12.448115 48 H 9.705403 8.710560 4.612886 10.921136 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764659 8.792500 0.000000 24 C 7.847652 2.534264 9.728020 0.000000 25 C 2.083976 7.644014 5.216025 8.073954 0.000000 26 C 8.889426 3.026679 11.028801 1.398222 9.189545 27 C 8.047299 3.762479 9.668255 1.398191 7.930142 28 C 9.956599 4.405713 12.120125 2.416766 10.051007 29 C 9.210108 4.942931 10.891583 2.416757 8.909741 30 C 10.106855 5.207367 12.063346 2.792942 9.928068 31 C 11.354433 6.611674 13.326127 4.220453 11.030683 32 H 4.771384 4.225301 4.816039 5.677280 5.910959 33 H 3.243601 3.768915 6.091358 4.607982 3.877967 34 H 2.645235 4.380473 5.192242 5.889968 4.125361 35 H 6.308971 4.833281 5.727500 4.808716 6.486181 36 H 5.978645 5.788414 4.315964 6.336008 6.422927 37 H 6.866788 4.696290 5.918204 5.337368 7.509299 38 H 3.743988 5.581993 5.059071 5.562385 3.225334 39 H 4.678732 7.179796 3.365266 7.308237 4.239180 40 H 4.578294 8.487906 2.155553 9.943324 5.812655 41 H 5.648270 9.350621 2.135559 9.735986 5.304314 42 H 1.077200 6.800828 4.889282 8.190624 3.140515 43 H 7.491645 1.076197 9.758716 2.940266 8.427011 44 H 3.124390 8.493818 5.744411 8.685444 1.076893 45 H 9.011196 2.731425 11.279803 2.155349 9.531932 46 H 7.442356 4.017645 8.758564 2.137561 7.219975 47 H 10.805612 5.067551 13.111054 3.397111 10.958440 48 H 9.558814 5.880368 11.036005 3.397147 9.038818 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801541 6.110297 8.060306 7.484090 8.363947 33 H 5.678155 4.916007 6.773060 6.146138 6.979704 34 H 6.899065 6.377846 8.126455 7.687766 8.479592 35 H 6.150581 4.565765 7.074603 5.743899 6.905395 36 H 7.639316 6.260902 8.677012 7.486574 8.615080 37 H 6.509494 5.482740 7.585325 6.720904 7.682277 38 H 6.873417 5.226606 7.725624 6.299112 7.480105 39 H 8.690668 6.897218 9.565423 7.963959 9.247125 40 H 11.112745 10.182987 12.338479 11.505078 12.523707 41 H 11.112527 9.370706 12.031884 10.437425 11.729573 42 H 9.166612 8.548570 10.314501 9.767872 10.593159 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803756 8.399764 10.562412 9.268807 10.321087 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294446 3.328526 0.000000 34 H 9.846643 2.571641 1.773962 0.000000 35 H 8.141011 3.051659 4.215748 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980787 2.482550 4.885742 4.825137 1.768737 38 H 8.647583 4.021465 2.527252 3.475706 3.438399 39 H 10.390673 4.256083 4.486579 4.652262 3.442166 40 H 13.875083 4.513951 6.118342 4.702633 6.487321 41 H 12.865166 5.744477 6.555640 6.209521 5.500869 42 H 11.887818 4.687307 3.638433 2.544113 6.700398 43 H 6.623419 5.160312 4.587262 5.141620 5.891202 44 H 11.334374 6.845358 4.764002 5.173198 7.096412 45 H 4.572044 6.840004 5.867601 6.891192 6.631533 46 H 4.589355 5.530705 4.446572 5.899186 3.688241 47 H 2.664816 8.941152 7.651613 8.952893 8.098472 48 H 2.666825 8.004646 6.646365 8.236616 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023011 4.583691 2.405782 0.000000 40 H 5.021530 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731794 2.497906 4.283761 42 H 6.214793 6.991690 4.554503 5.339766 4.212585 43 H 6.831468 5.670335 6.556953 8.231806 9.323959 44 H 7.098663 8.263757 3.744278 4.600378 6.581956 45 H 7.972296 6.748424 7.384637 9.197661 11.157187 46 H 5.406856 4.841019 4.341363 5.882819 9.420577 47 H 9.670481 8.509702 8.744797 10.619197 13.242989 48 H 7.709272 7.107735 6.403242 7.938092 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.389271 7.447221 0.000000 44 H 5.505684 4.152652 9.280202 0.000000 45 H 11.556812 9.167468 2.264016 10.224192 0.000000 46 H 8.351941 8.005013 4.767164 7.662264 4.279379 47 H 13.080876 11.118356 4.706560 11.477701 2.452031 48 H 10.373794 10.204401 6.322574 9.286117 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337155471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938795882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000003412 -0.000002005 2 9 0.000000112 -0.000003731 -0.000001465 3 9 0.000000469 -0.000000404 -0.000001873 4 8 -0.000000016 0.000001444 0.000000480 5 7 -0.000000755 -0.000001896 0.000002673 6 7 0.000000380 0.000000218 -0.000001159 7 7 -0.000001018 -0.000000255 0.000003788 8 7 -0.000001362 -0.000002382 0.000004574 9 7 -0.000000107 0.000005550 0.000002183 10 6 0.000000058 -0.000000366 -0.000000289 11 6 0.000000476 -0.000000672 -0.000002133 12 6 -0.000000429 -0.000001919 0.000001154 13 6 0.000000177 -0.000000374 -0.000000735 14 6 0.000000945 0.000001039 -0.000003414 15 6 0.000000327 -0.000001083 -0.000001725 16 6 0.000000167 -0.000002054 -0.000001280 17 6 0.000000208 0.000001292 -0.000000558 18 6 0.000000205 -0.000000564 -0.000000877 19 6 0.000000265 -0.000002106 -0.000001721 20 6 0.000000336 0.000001314 -0.000000905 21 6 -0.000001064 -0.000003176 0.000003244 22 6 0.000000160 -0.000002490 -0.000001343 23 6 0.000000353 -0.000000387 -0.000001526 24 6 0.000000094 0.000000711 -0.000000251 25 6 -0.000001312 -0.000000673 0.000004938 26 6 0.000000041 0.000000083 -0.000000145 27 6 0.000000142 0.000002633 0.000000287 28 6 -0.000000015 0.000001328 0.000000439 29 6 0.000000094 0.000003876 0.000000935 30 6 0.000000010 0.000003225 0.000001034 31 6 -0.000000261 0.000004443 0.000001741 32 1 0.000000564 -0.000001985 -0.000002802 33 1 -0.000000556 -0.000001675 0.000001664 34 1 -0.000000382 -0.000003404 0.000000533 35 1 0.000000878 0.000002315 -0.000002757 36 1 0.000001038 0.000001339 -0.000003697 37 1 0.000001271 0.000000741 -0.000004747 38 1 -0.000000352 0.000001479 0.000001791 39 1 0.000000205 0.000002604 -0.000000078 40 1 0.000000291 -0.000003437 -0.000002149 41 1 0.000000398 0.000002622 -0.000000771 42 1 -0.000001013 -0.000004594 0.000002622 43 1 0.000000041 -0.000003440 -0.000001200 44 1 -0.000001488 0.000000338 0.000005971 45 1 0.000000030 -0.000001393 -0.000000529 46 1 0.000000186 0.000003124 0.000000179 47 1 -0.000000119 0.000000801 0.000000587 48 1 0.000000052 0.000005352 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001941 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 0.000000016 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 4.96D-11 DEPred=-2.39D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00231 0.00374 0.00428 0.00576 Eigenvalues --- 0.00783 0.00913 0.01097 0.01441 0.01595 Eigenvalues --- 0.01811 0.01856 0.01927 0.02105 0.02119 Eigenvalues --- 0.02180 0.02184 0.02195 0.02212 0.02229 Eigenvalues --- 0.02236 0.02241 0.02255 0.02268 0.02280 Eigenvalues --- 0.02290 0.02314 0.02319 0.02331 0.02396 Eigenvalues --- 0.02533 0.02587 0.02924 0.03342 0.04028 Eigenvalues --- 0.04808 0.04973 0.05153 0.05496 0.05664 Eigenvalues --- 0.05765 0.05889 0.06069 0.06495 0.06926 Eigenvalues --- 0.07421 0.07851 0.08139 0.09256 0.12710 Eigenvalues --- 0.14955 0.15486 0.15747 0.15975 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16048 0.16087 0.16185 0.16825 0.17393 Eigenvalues --- 0.18446 0.18711 0.20299 0.21888 0.22272 Eigenvalues --- 0.22432 0.23060 0.23287 0.23816 0.23971 Eigenvalues --- 0.24575 0.24696 0.24821 0.24998 0.25203 Eigenvalues --- 0.25231 0.25724 0.26217 0.26483 0.27063 Eigenvalues --- 0.28118 0.28959 0.29748 0.30393 0.31396 Eigenvalues --- 0.32628 0.32864 0.33398 0.34548 0.34953 Eigenvalues --- 0.34989 0.35007 0.35259 0.35335 0.35878 Eigenvalues --- 0.35930 0.35955 0.35996 0.36052 0.36074 Eigenvalues --- 0.36164 0.36197 0.36424 0.36523 0.36583 Eigenvalues --- 0.37650 0.40004 0.41245 0.42265 0.42914 Eigenvalues --- 0.43315 0.44120 0.45089 0.46003 0.46496 Eigenvalues --- 0.46815 0.47274 0.47821 0.48037 0.48274 Eigenvalues --- 0.48681 0.49271 0.49676 0.52428 0.53428 Eigenvalues --- 0.53637 0.54626 0.55806 0.58584 0.61526 Eigenvalues --- 0.65106 0.68470 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.64024831D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56479468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 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D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.594987D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597331 2.605477 2 9 0 -3.552193 -0.914075 1.745988 3 9 0 -6.931273 -0.946166 -1.482584 4 8 0 -0.781812 0.289164 -1.229430 5 7 0 -2.155323 1.985560 0.792025 6 7 0 1.555545 -1.055264 0.244782 7 7 0 -1.943808 2.720316 -0.320350 8 7 0 -3.759605 3.467979 0.783461 9 7 0 8.629794 0.828585 -1.738315 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868846 -1.561534 0.269910 12 6 0 -1.356860 0.807936 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487956 -0.938975 15 6 0 0.484338 -1.383575 0.891254 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410412 -0.241555 -1.794936 18 6 0 2.646539 -0.947037 1.074619 19 6 0 -5.262377 -0.941250 0.156317 20 6 0 -4.740100 -0.422369 -2.148877 21 6 0 -3.247930 2.435173 1.424819 22 6 0 2.385732 -1.203371 2.393210 23 6 0 -5.644074 -0.769090 -1.162302 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930773 3.596650 -0.276163 26 6 0 5.115889 -0.571112 1.249847 27 6 0 4.002986 -0.207966 -0.854852 28 6 0 6.321955 -0.210281 0.681421 29 6 0 5.204960 0.153694 -1.433394 30 6 0 6.373604 0.155443 -0.667373 31 6 0 7.618517 0.527047 -1.258890 32 1 0 -1.530340 -1.997879 1.019782 33 1 0 -0.309782 1.097454 1.110582 34 1 0 -1.677496 0.381435 1.984433 35 1 0 -0.088054 -2.064650 -1.668708 36 1 0 -1.750479 -2.615729 -1.401884 37 1 0 -0.402018 -3.464962 -0.634791 38 1 0 -1.000096 1.231857 -1.316846 39 1 0 -2.680051 0.024160 -2.544450 40 1 0 -5.973703 -1.208747 0.922034 41 1 0 -5.077584 -0.298355 -3.166825 42 1 0 -3.619612 1.987752 2.331477 43 1 0 3.059520 -1.180713 3.232076 44 1 0 -3.047988 4.353597 -1.033124 45 1 0 5.093746 -0.861491 2.290909 46 1 0 3.092472 -0.211809 -1.435470 47 1 0 7.227146 -0.212534 1.271148 48 1 0 5.247026 0.436406 -2.475348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356959 6.048021 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828729 7 N 5.862493 4.479448 6.298308 2.843793 1.349808 8 N 7.011580 4.491311 5.888897 4.798317 2.184344 9 N 9.333277 12.789763 15.664033 9.440776 11.138220 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340578 2.383418 3.809134 12 C 3.550791 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235070 9.913312 4.311661 5.633636 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788290 3.378341 5.783896 4.210954 1.340287 22 C 1.712068 5.980095 10.094281 5.038305 5.775314 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603865 11.055692 5.099749 6.617435 25 C 6.978959 4.982158 6.172247 4.057858 2.082776 26 C 4.700954 8.689040 12.358841 6.455212 7.721185 27 C 4.959417 8.021451 10.977112 4.825115 6.741552 28 C 6.071266 9.956276 13.448885 7.373215 8.757750 29 C 6.274978 9.377437 12.186068 5.991777 7.904555 30 C 6.752637 10.270814 13.375270 7.178702 8.844306 31 C 8.176438 11.657225 14.625895 8.403748 10.092644 32 H 2.792563 2.406220 6.044668 3.293906 4.038597 33 H 3.253361 3.868232 7.398989 2.520278 2.072735 34 H 3.180029 2.291220 6.433110 3.337617 2.055085 35 H 4.377383 4.998422 6.936519 2.492931 5.170397 36 H 4.823345 4.006356 5.443765 3.066996 5.113609 37 H 3.908460 4.700929 7.049416 3.819856 5.900684 38 H 5.137430 4.527601 6.320610 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905701 40 H 6.925843 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645771 2.961072 5.841406 4.859874 2.124632 43 H 2.445003 6.781910 11.049840 6.068064 6.570671 44 H 7.934118 5.977128 6.585545 4.657650 3.120195 45 H 4.433387 8.663253 12.603471 6.945428 7.931037 46 H 4.880079 7.400434 10.050720 3.911969 6.109789 47 H 6.772713 10.812575 14.442371 8.405236 9.648414 48 H 7.094057 9.852397 12.296669 6.157993 8.238348 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834682 12.915996 0.000000 10 C 3.194208 2.957285 4.400517 10.307645 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547401 2.418460 3.593634 10.365614 1.543370 13 C 4.628595 3.288607 4.147156 11.729979 1.526363 14 C 2.979504 5.373905 6.881708 10.002837 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496476 4.074241 4.236192 12.846161 2.558862 17 C 5.429852 3.619117 4.531082 12.087802 2.539147 18 C 1.374995 6.038766 7.785616 6.845785 4.380056 19 C 6.819449 4.964592 4.700312 14.132033 3.846636 20 C 6.765006 4.586854 4.969384 13.434564 3.828263 21 C 6.053842 2.197193 1.319030 12.396244 3.519275 22 C 2.308005 6.442332 7.885300 7.758006 4.737199 23 C 7.341409 5.155269 5.028913 14.374549 4.311337 24 C 2.445362 6.791878 8.700614 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976926 4.057462 26 C 3.731033 7.945964 9.762488 4.820352 6.766371 27 C 2.813730 6.650179 8.743824 4.823101 5.550223 28 C 4.860383 8.826935 10.732095 3.501497 7.862267 29 C 4.194769 7.676672 9.811338 3.503990 6.839506 30 C 5.050894 8.710817 10.759170 2.586587 7.899095 31 C 6.443941 9.855423 11.928200 1.159075 9.216240 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977121 2.711325 4.198532 9.386401 2.147920 34 H 3.942467 3.294437 3.912067 10.968091 2.193712 35 H 2.716932 5.306391 7.078376 9.185670 2.804510 36 H 4.009533 5.447978 6.769329 10.941963 2.747256 37 H 3.226816 6.382292 7.832656 10.061110 3.485010 38 H 3.768409 2.024625 4.126308 9.647541 1.926691 39 H 5.185098 3.571825 4.909208 11.367037 2.702149 40 H 7.561203 5.763775 5.176214 14.983000 4.705574 41 H 7.497357 5.199552 5.614900 13.827612 4.698394 42 H 6.355824 3.221359 2.146397 12.959739 3.911456 43 H 3.346880 7.271248 8.608514 7.731107 5.745607 44 H 7.216740 2.096394 2.142592 12.218576 4.891956 45 H 4.091827 8.317161 9.969881 5.620911 7.052500 46 H 2.428335 5.933378 8.087982 5.642346 4.774998 47 H 5.825005 9.759143 11.597099 3.479686 8.836932 48 H 4.821952 7.846551 10.046376 3.484270 7.171936 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810380 20 C 4.704767 4.808445 2.431124 4.633135 6.120545 21 C 4.792444 2.524494 3.429976 5.995703 5.366316 22 C 3.902430 4.459463 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501134 6.979107 5.285147 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144775 6.621389 8.269690 6.568705 4.715925 27 C 5.179959 5.774587 6.983524 5.293243 4.100222 28 C 7.328223 7.754268 9.364839 7.626026 5.958055 29 C 6.537153 7.042526 8.246543 6.554576 5.481920 30 C 7.501972 7.943348 9.359972 7.624939 6.283418 31 C 8.873260 9.269067 10.655295 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614237 34 H 2.714523 1.085801 2.893620 4.194910 2.997303 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730916 39 H 3.703446 3.899322 2.122760 3.538918 4.878436 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723182 3.413903 5.318312 6.969984 42 H 4.941074 2.860607 3.749422 6.231312 5.502954 43 H 4.934725 5.316922 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006833 45 H 6.334587 6.779758 8.538670 6.892015 4.845435 46 H 4.519084 5.192145 6.137569 4.513493 3.686332 47 H 8.268456 8.647572 10.346993 8.606362 6.854277 48 H 6.995148 7.489891 8.494170 6.867080 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190238 6.804906 4.131262 4.812839 22 C 6.620177 7.215326 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521424 4.155543 7.319570 5.120152 4.788866 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057454 7.472841 2.471646 9.349177 8.840928 28 C 10.267255 10.042524 3.769098 11.619243 11.420360 29 C 9.370693 8.632008 3.747967 10.643835 9.987391 30 C 10.402825 9.856772 4.259227 11.716537 11.226893 31 C 11.743523 11.068666 5.686718 13.041325 12.426942 32 H 2.760639 3.813395 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947668 4.204134 4.614095 4.235903 5.206716 35 H 4.580976 3.791790 4.031488 5.600568 4.956731 36 H 3.415814 2.923451 5.315201 4.191097 3.782415 37 H 4.580930 4.559246 4.307635 5.533359 5.510788 38 H 3.956535 2.865158 4.874898 5.005960 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694769 7.032591 4.001131 5.209390 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390811 4.671951 8.060207 5.861203 5.188255 45 H 9.207639 9.455112 2.734136 10.574125 10.798567 46 H 7.291301 6.512880 2.653293 8.536356 7.867812 47 H 11.198418 11.070652 4.643283 12.560337 12.448115 48 H 9.705399 8.710558 4.612886 10.921133 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847646 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216026 8.073949 0.000000 26 C 8.889422 3.026679 11.028801 1.398222 9.189543 27 C 8.047289 3.762479 9.668254 1.398191 7.930131 28 C 9.956594 4.405713 12.120125 2.416766 10.051003 29 C 9.210096 4.942931 10.891582 2.416757 8.909729 30 C 10.106846 5.207366 12.063345 2.792941 9.928059 31 C 11.354423 6.611673 13.326125 4.220453 11.030673 32 H 4.771385 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768916 6.091359 4.607976 3.877967 34 H 2.645235 4.380471 5.192243 5.889963 4.125361 35 H 6.308972 4.833280 5.727502 4.808717 6.486181 36 H 5.978646 5.788414 4.315965 6.336009 6.422927 37 H 6.866789 4.696289 5.918205 5.337371 7.509299 38 H 3.743989 5.581996 5.059071 5.562384 3.225334 39 H 4.678736 7.179796 3.365266 7.308237 4.239183 40 H 4.578295 8.487905 2.155553 9.943323 5.812653 41 H 5.648274 9.350621 2.135559 9.735986 5.304318 42 H 1.077201 6.800826 4.889285 8.190618 3.140515 43 H 7.491644 1.076197 9.758716 2.940265 8.427013 44 H 3.124390 8.493819 5.744412 8.685440 1.076893 45 H 9.011196 2.731426 11.279803 2.155349 9.531934 46 H 7.442343 4.017644 8.758562 2.137561 7.219961 47 H 10.805608 5.067551 13.111053 3.397110 10.958438 48 H 9.558799 5.880368 11.036003 3.397147 9.038802 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060306 7.484090 8.363947 33 H 5.678152 4.915996 6.773056 6.146127 6.979696 34 H 6.899061 6.377837 8.126450 7.687757 8.479585 35 H 6.150580 4.565769 7.074603 5.743903 6.905397 36 H 7.639316 6.260905 8.677012 7.486577 8.615081 37 H 6.509494 5.482746 7.585326 6.720910 7.682281 38 H 6.873419 5.226601 7.725624 6.299107 7.480102 39 H 8.690668 6.897217 9.565423 7.963958 9.247124 40 H 11.112744 10.182986 12.338478 11.505076 12.523706 41 H 11.112528 9.370706 12.031884 10.437425 11.729573 42 H 9.166608 8.548560 10.314495 9.767860 10.593150 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803755 8.399754 10.562409 9.268795 10.321078 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294438 3.328527 0.000000 34 H 9.846635 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522771 1.771593 37 H 8.980791 2.482550 4.885741 4.825137 1.768737 38 H 8.647579 4.021465 2.527252 3.475706 3.438398 39 H 10.390672 4.256081 4.486579 4.652263 3.442165 40 H 13.875080 4.513951 6.118342 4.702634 6.487324 41 H 12.865166 5.744475 6.555641 6.209523 5.500869 42 H 11.887807 4.687308 3.638433 2.544113 6.700399 43 H 6.623418 5.160312 4.587263 5.141618 5.891201 44 H 11.334364 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840004 5.867602 6.891191 6.631531 46 H 4.589354 5.530705 4.446559 5.899176 3.688247 47 H 2.664816 8.941152 7.651610 8.952889 8.098471 48 H 2.666825 8.004647 6.646352 8.236606 5.947187 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023008 4.583689 2.405783 0.000000 40 H 5.021534 6.209499 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731794 2.497905 4.283761 42 H 6.214795 6.991691 4.554503 5.339770 4.212586 43 H 6.831467 5.670334 6.556956 8.231807 9.323958 44 H 7.098663 8.263757 3.744278 4.600382 6.581954 45 H 7.972295 6.748421 7.384640 9.197662 11.157187 46 H 5.406861 4.841028 4.341355 5.882817 9.420575 47 H 9.670481 8.509702 8.744798 10.619197 13.242988 48 H 7.709276 7.107744 6.403234 7.938090 11.838644 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505688 4.152652 9.280203 0.000000 45 H 11.556813 9.167467 2.264017 10.224195 0.000000 46 H 8.351940 8.005001 4.767163 7.662250 4.279378 47 H 13.080877 11.118351 4.706561 11.477700 2.452031 48 H 10.373794 10.204387 6.322574 9.286100 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338287920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939928343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2793 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2248 2026. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000003390 -0.000001958 2 9 0.000000085 -0.000003712 -0.000001642 3 9 0.000000423 -0.000000407 -0.000001910 4 8 -0.000000004 0.000001429 0.000000473 5 7 -0.000001011 -0.000001921 0.000002907 6 7 0.000000341 0.000000206 -0.000001129 7 7 -0.000000817 -0.000000378 0.000003859 8 7 -0.000001350 -0.000002541 0.000004672 9 7 -0.000000252 0.000005480 0.000002240 10 6 0.000000010 -0.000000368 -0.000000249 11 6 0.000000448 -0.000000699 -0.000002109 12 6 -0.000000494 -0.000001868 0.000001125 13 6 0.000000077 -0.000000437 -0.000000568 14 6 0.000000950 0.000001028 -0.000003413 15 6 0.000000441 -0.000001067 -0.000001790 16 6 0.000000150 -0.000002068 -0.000001285 17 6 0.000000323 0.000001320 -0.000000467 18 6 0.000000110 -0.000000568 -0.000000974 19 6 0.000000417 -0.000002097 -0.000001710 20 6 0.000000252 0.000001324 -0.000000990 21 6 -0.000000879 -0.000003227 0.000003115 22 6 0.000000153 -0.000002502 -0.000001290 23 6 0.000000344 -0.000000430 -0.000001330 24 6 0.000000062 0.000000718 -0.000000243 25 6 -0.000001494 -0.000000486 0.000004908 26 6 0.000000022 0.000000095 -0.000000093 27 6 0.000000086 0.000002605 0.000000278 28 6 -0.000000038 0.000001292 0.000000655 29 6 -0.000000087 0.000003837 0.000000825 30 6 -0.000000156 0.000003173 0.000001090 31 6 0.000000302 0.000004632 0.000001491 32 1 0.000000587 -0.000001975 -0.000002815 33 1 -0.000000537 -0.000001679 0.000001663 34 1 -0.000000364 -0.000003376 0.000000480 35 1 0.000000877 0.000002314 -0.000002757 36 1 0.000001039 0.000001339 -0.000003697 37 1 0.000001268 0.000000745 -0.000004752 38 1 -0.000000337 0.000001510 0.000001768 39 1 0.000000245 0.000002637 -0.000000132 40 1 0.000000321 -0.000003436 -0.000002191 41 1 0.000000380 0.000002640 -0.000000833 42 1 -0.000000967 -0.000004527 0.000002494 43 1 0.000000060 -0.000003442 -0.000001170 44 1 -0.000001483 0.000000377 0.000005927 45 1 0.000000034 -0.000001369 -0.000000514 46 1 0.000000194 0.000003101 0.000000172 47 1 -0.000000057 0.000000828 0.000000611 48 1 0.000000081 0.000005341 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000058 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00209 0.00388 0.00469 0.00582 Eigenvalues --- 0.00782 0.00928 0.01111 0.01431 0.01595 Eigenvalues --- 0.01826 0.01866 0.01923 0.02105 0.02119 Eigenvalues --- 0.02180 0.02185 0.02196 0.02214 0.02230 Eigenvalues --- 0.02237 0.02245 0.02255 0.02277 0.02279 Eigenvalues --- 0.02289 0.02314 0.02320 0.02331 0.02388 Eigenvalues --- 0.02535 0.02580 0.02948 0.03385 0.04040 Eigenvalues --- 0.04848 0.05122 0.05161 0.05489 0.05667 Eigenvalues --- 0.05765 0.05911 0.06069 0.06521 0.06930 Eigenvalues --- 0.07504 0.07872 0.08162 0.09293 0.12732 Eigenvalues --- 0.15016 0.15522 0.15741 0.15975 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16052 0.16089 0.16196 0.16839 0.17408 Eigenvalues --- 0.18449 0.18787 0.20512 0.21900 0.22296 Eigenvalues --- 0.22430 0.23113 0.23283 0.23828 0.23980 Eigenvalues --- 0.24660 0.24703 0.24802 0.25000 0.25202 Eigenvalues --- 0.25248 0.25726 0.26252 0.26570 0.27076 Eigenvalues --- 0.28171 0.28921 0.29767 0.30595 0.31487 Eigenvalues --- 0.32655 0.33004 0.33429 0.34565 0.34954 Eigenvalues --- 0.34989 0.35008 0.35260 0.35364 0.35879 Eigenvalues --- 0.35931 0.35952 0.35999 0.36058 0.36072 Eigenvalues --- 0.36155 0.36186 0.36455 0.36522 0.36590 Eigenvalues --- 0.37734 0.40011 0.41095 0.42273 0.42919 Eigenvalues --- 0.43408 0.44126 0.45179 0.45917 0.46507 Eigenvalues --- 0.46881 0.47312 0.47876 0.48049 0.48277 Eigenvalues --- 0.48744 0.49300 0.49715 0.52449 0.53115 Eigenvalues --- 0.53649 0.54724 0.56077 0.58668 0.61620 Eigenvalues --- 0.65199 0.68495 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.18515240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05915 0.94085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.320539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597328 2.605477 2 9 0 -3.552193 -0.914079 1.745987 3 9 0 -6.931272 -0.946167 -1.482586 4 8 0 -0.781812 0.289167 -1.229428 5 7 0 -2.155326 1.985560 0.792028 6 7 0 1.555545 -1.055264 0.244782 7 7 0 -1.943810 2.720317 -0.320346 8 7 0 -3.759609 3.467977 0.783464 9 7 0 8.629797 0.828578 -1.738317 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269910 12 6 0 -1.356862 0.807936 1.038786 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773308 -2.487953 -0.938976 15 6 0 0.484339 -1.383573 0.891254 16 6 0 -3.928508 -0.752147 0.455809 17 6 0 -3.410411 -0.241552 -1.794936 18 6 0 2.646539 -0.947036 1.074618 19 6 0 -5.262377 -0.941253 0.156315 20 6 0 -4.740099 -0.422366 -2.148878 21 6 0 -3.247934 2.435170 1.424821 22 6 0 2.385732 -1.203367 2.393210 23 6 0 -5.644073 -0.769090 -1.162304 24 6 0 3.940031 -0.573322 0.493291 25 6 0 -2.930775 3.596650 -0.276159 26 6 0 5.115889 -0.571106 1.249848 27 6 0 4.002988 -0.207973 -0.854855 28 6 0 6.321956 -0.210276 0.681421 29 6 0 5.204963 0.153684 -1.433397 30 6 0 6.373605 0.155439 -0.667375 31 6 0 7.618520 0.527041 -1.258892 32 1 0 -1.530339 -1.997879 1.019781 33 1 0 -0.309784 1.097455 1.110585 34 1 0 -1.677499 0.381434 1.984435 35 1 0 -0.088053 -2.064646 -1.668709 36 1 0 -1.750478 -2.615727 -1.401885 37 1 0 -0.402016 -3.464959 -0.634793 38 1 0 -1.000097 1.231860 -1.316843 39 1 0 -2.680050 0.024165 -2.544450 40 1 0 -5.973702 -1.208752 0.922031 41 1 0 -5.077583 -0.298351 -3.166825 42 1 0 -3.619617 1.987749 2.331478 43 1 0 3.059520 -1.180709 3.232076 44 1 0 -3.047991 4.353598 -1.033119 45 1 0 5.093745 -0.861478 2.290911 46 1 0 3.092476 -0.211821 -1.435474 47 1 0 7.227145 -0.212525 1.271150 48 1 0 5.247030 0.436390 -2.475352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946632 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828732 7 N 5.862490 4.479449 6.298308 2.843793 1.349808 8 N 7.011579 4.491313 5.888896 4.798317 2.184344 9 N 9.333277 12.789765 15.664034 9.440779 11.138227 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340578 2.383418 3.809134 12 C 3.550789 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172326 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235071 9.913313 4.311661 5.633638 19 C 6.509653 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378342 5.783895 4.210953 1.340287 22 C 1.712068 5.980096 10.094281 5.038303 5.775313 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055692 5.099750 6.617438 25 C 6.978956 4.982160 6.172247 4.057858 2.082776 26 C 4.700954 8.689041 12.358841 6.455211 7.721185 27 C 4.959418 8.021454 10.977114 4.825118 6.741560 28 C 6.071266 9.956277 13.448885 7.373215 8.757752 29 C 6.274978 9.377440 12.186070 5.991780 7.904564 30 C 6.752637 10.270816 13.375271 7.178703 8.844312 31 C 8.176438 11.657227 14.625896 8.403750 10.092651 32 H 2.792563 2.406219 6.044669 3.293906 4.038597 33 H 3.253358 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998421 6.936518 2.492931 5.170397 36 H 4.823346 4.006354 5.443764 3.066996 5.113608 37 H 3.908462 4.700927 7.049415 3.819856 5.900684 38 H 5.137427 4.527601 6.320610 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645770 2.961073 5.841404 4.859873 2.124632 43 H 2.445003 6.781910 11.049841 6.068063 6.570671 44 H 7.934115 5.977130 6.585546 4.657650 3.120195 45 H 4.433386 8.663253 12.603471 6.945426 7.931034 46 H 4.880079 7.400438 10.050721 3.911975 6.109801 47 H 6.772713 10.812575 14.442371 8.405235 9.648414 48 H 7.094057 9.852401 12.296670 6.157998 8.238360 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834689 12.916005 0.000000 10 C 3.194209 2.957285 4.400517 10.307647 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547404 2.418460 3.593634 10.365620 1.543370 13 C 4.628595 3.288607 4.147156 11.729981 1.526363 14 C 2.979503 5.373905 6.881707 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074242 4.236193 12.846163 2.558862 17 C 5.429853 3.619117 4.531081 12.087803 2.539147 18 C 1.374995 6.038767 7.785618 6.845785 4.380056 19 C 6.819449 4.964594 4.700313 14.132035 3.846636 20 C 6.765006 4.586853 4.969382 13.434565 3.828263 21 C 6.053845 2.197193 1.319030 12.396252 3.519274 22 C 2.308005 6.442330 7.885300 7.758006 4.737199 23 C 7.341409 5.155270 5.028912 14.374550 4.311337 24 C 2.445362 6.791881 8.700618 5.379526 5.486826 25 C 6.483730 1.320611 1.351415 11.976935 4.057462 26 C 3.731034 7.945963 9.762488 4.820352 6.766371 27 C 2.813730 6.650188 8.743833 4.823101 5.550226 28 C 4.860383 8.826936 10.732097 3.501497 7.862267 29 C 4.194769 7.676682 9.811349 3.503990 6.839510 30 C 5.050894 8.710822 10.759176 2.586587 7.899097 31 C 6.443941 9.855429 11.928208 1.159075 9.216242 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977124 2.711325 4.198532 9.386408 2.147920 34 H 3.942470 3.294437 3.912067 10.968097 2.193712 35 H 2.716931 5.306391 7.078375 9.185668 2.804510 36 H 4.009532 5.447979 6.769329 10.941962 2.747256 37 H 3.226814 6.382292 7.832655 10.061106 3.485010 38 H 3.768409 2.024625 4.126308 9.647545 1.926691 39 H 5.185098 3.571824 4.909206 11.367038 2.702149 40 H 7.561203 5.763777 5.176215 14.983002 4.705574 41 H 7.497357 5.199552 5.614897 13.827612 4.698394 42 H 6.355827 3.221359 2.146397 12.959747 3.911456 43 H 3.346880 7.271246 8.608514 7.731107 5.745606 44 H 7.216742 2.096394 2.142592 12.218584 4.891956 45 H 4.091828 8.317157 9.969877 5.620911 7.052499 46 H 2.428334 5.933390 8.087995 5.642346 4.775003 47 H 5.825005 9.759141 11.597099 3.479686 8.836932 48 H 4.821952 7.846564 10.046390 3.484270 7.171940 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633135 6.120545 21 C 4.792444 2.524494 3.429976 5.995703 5.366317 22 C 3.902430 4.459463 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492466 24 C 4.914443 5.501137 6.979108 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144775 6.621390 8.269690 6.568706 4.715925 27 C 5.179959 5.774594 6.983526 5.293240 4.100222 28 C 7.328223 7.754270 9.364839 7.626026 5.958055 29 C 6.537153 7.042534 8.246546 6.554573 5.481920 30 C 7.501972 7.943353 9.359973 7.624937 6.283418 31 C 8.873260 9.269072 10.655297 8.922741 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688819 3.745828 3.730915 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941073 2.860607 3.749421 6.231312 5.502955 43 H 4.934725 5.316922 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334588 6.779755 8.538669 6.892017 4.845435 46 H 4.519084 5.192155 6.137573 4.513488 3.686332 47 H 8.268456 8.647573 10.346993 8.606363 6.854277 48 H 6.995148 7.489901 8.494173 6.867075 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190236 6.804908 4.131262 4.812837 22 C 6.620178 7.215326 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074608 25 C 4.521425 4.155542 7.319571 5.120153 4.788865 26 C 9.080991 9.059642 2.503940 10.442280 10.426599 27 C 8.057456 7.472842 2.471646 9.349179 8.840930 28 C 10.267255 10.042524 3.769098 11.619243 11.420360 29 C 9.370695 8.632010 3.747967 10.643837 9.987393 30 C 10.402827 9.856773 4.259227 11.716539 11.226894 31 C 11.743525 11.068667 5.686718 13.041326 12.426943 32 H 2.760639 3.813396 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947668 4.204134 4.614098 4.235903 5.206716 35 H 4.580974 3.791790 4.031488 5.600567 4.956730 36 H 3.415812 2.923452 5.315201 4.191095 3.782415 37 H 4.580929 4.559247 4.307634 5.533358 5.510789 38 H 3.956536 2.865159 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334752 4.694767 7.032593 4.001130 5.209388 43 H 7.531525 8.246992 2.209022 8.875337 9.505988 44 H 5.390812 4.671950 8.060208 5.861204 5.188255 45 H 9.207638 9.455111 2.734136 10.574125 10.798566 46 H 7.291304 6.512882 2.653293 8.536359 7.867814 47 H 11.198419 11.070652 4.643283 12.560337 12.448115 48 H 9.705403 8.710561 4.612886 10.921136 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847650 2.534264 9.728020 0.000000 25 C 2.083976 7.644014 5.216026 8.073952 0.000000 26 C 8.889423 3.026679 11.028801 1.398222 9.189543 27 C 8.047298 3.762479 9.668256 1.398191 7.930141 28 C 9.956597 4.405713 12.120125 2.416766 10.051004 29 C 9.210106 4.942931 10.891583 2.416757 8.909739 30 C 10.106853 5.207367 12.063346 2.792941 9.928066 31 C 11.354430 6.611673 13.326127 4.220453 11.030680 32 H 4.771385 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768915 6.091359 4.607980 3.877967 34 H 2.645235 4.380472 5.192242 5.889967 4.125361 35 H 6.308972 4.833280 5.727501 4.808716 6.486181 36 H 5.978646 5.788414 4.315964 6.336009 6.422927 37 H 6.866789 4.696290 5.918204 5.337369 7.509299 38 H 3.743988 5.581994 5.059071 5.562385 3.225334 39 H 4.678734 7.179796 3.365266 7.308237 4.239181 40 H 4.578295 8.487906 2.155553 9.943324 5.812655 41 H 5.648272 9.350621 2.135559 9.735986 5.304317 42 H 1.077201 6.800827 4.889283 8.190622 3.140515 43 H 7.491644 1.076197 9.758716 2.940266 8.427011 44 H 3.124390 8.493818 5.744412 8.685443 1.076893 45 H 9.011193 2.731425 11.279803 2.155349 9.531930 46 H 7.442355 4.017645 8.758565 2.137561 7.219974 47 H 10.805609 5.067551 13.111053 3.397111 10.958437 48 H 9.558812 5.880368 11.036005 3.397147 9.038816 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060306 7.484090 8.363947 33 H 5.678153 4.916005 6.773058 6.146136 6.979702 34 H 6.899063 6.377844 8.126453 7.687764 8.479590 35 H 6.150581 4.565765 7.074603 5.743900 6.905395 36 H 7.639316 6.260902 8.677012 7.486574 8.615080 37 H 6.509495 5.482740 7.585326 6.720904 7.682277 38 H 6.873417 5.226606 7.725624 6.299112 7.480105 39 H 8.690668 6.897218 9.565423 7.963959 9.247125 40 H 11.112744 10.182987 12.338478 11.505078 12.523707 41 H 11.112527 9.370707 12.031884 10.437426 11.729574 42 H 9.166609 8.548568 10.314498 9.767870 10.593157 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803753 8.399763 10.562409 9.268805 10.321084 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294444 3.328527 0.000000 34 H 9.846640 2.571641 1.773962 0.000000 35 H 8.141011 3.051660 4.215747 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980788 2.482550 4.885742 4.825137 1.768737 38 H 8.647582 4.021465 2.527252 3.475706 3.438399 39 H 10.390673 4.256082 4.486579 4.652262 3.442165 40 H 13.875082 4.513951 6.118342 4.702633 6.487322 41 H 12.865166 5.744476 6.555640 6.209522 5.500869 42 H 11.887815 4.687308 3.638433 2.544113 6.700398 43 H 6.623419 5.160312 4.587261 5.141619 5.891201 44 H 11.334371 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840005 5.867599 6.891189 6.631533 46 H 4.589354 5.530705 4.446571 5.899185 3.688241 47 H 2.664816 8.941152 7.651610 8.952890 8.098472 48 H 2.666825 8.004646 6.646363 8.236615 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023009 4.583690 2.405783 0.000000 40 H 5.021532 6.209498 5.975441 4.938088 0.000000 41 H 4.422089 6.188661 4.731794 2.497905 4.283761 42 H 6.214794 6.991691 4.554503 5.339767 4.212585 43 H 6.831468 5.670335 6.556953 8.231806 9.323959 44 H 7.098663 8.263757 3.744278 4.600380 6.581956 45 H 7.972297 6.748425 7.384636 9.197661 11.157187 46 H 5.406856 4.841019 4.341363 5.882820 9.420578 47 H 9.670482 8.509703 8.744796 10.619197 13.242988 48 H 7.709272 7.107736 6.403242 7.938092 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447220 0.000000 44 H 5.505686 4.152652 9.280201 0.000000 45 H 11.556812 9.167465 2.264016 10.224190 0.000000 46 H 8.351941 8.005012 4.767164 7.662263 4.279379 47 H 13.080876 11.118352 4.706560 11.477698 2.452030 48 H 10.373795 10.204399 6.322574 9.286115 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337259602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938900026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3559. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3017 1911. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3559. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2071 120. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000003390 -0.000002005 2 9 0.000000108 -0.000003715 -0.000001523 3 9 0.000000446 -0.000000401 -0.000001884 4 8 -0.000000020 0.000001438 0.000000478 5 7 -0.000000880 -0.000001894 0.000002744 6 7 0.000000305 0.000000222 -0.000001178 7 7 -0.000000955 -0.000000279 0.000003783 8 7 -0.000001347 -0.000002455 0.000004635 9 7 -0.000000134 0.000005541 0.000002189 10 6 0.000000045 -0.000000366 -0.000000268 11 6 0.000000486 -0.000000690 -0.000002128 12 6 -0.000000456 -0.000001931 0.000001146 13 6 0.000000145 -0.000000394 -0.000000679 14 6 0.000000951 0.000001038 -0.000003419 15 6 0.000000370 -0.000001091 -0.000001741 16 6 0.000000173 -0.000002056 -0.000001292 17 6 0.000000246 0.000001296 -0.000000526 18 6 0.000000163 -0.000000564 -0.000000903 19 6 0.000000305 -0.000002098 -0.000001709 20 6 0.000000311 0.000001313 -0.000000935 21 6 -0.000001014 -0.000003173 0.000003247 22 6 0.000000145 -0.000002523 -0.000001271 23 6 0.000000355 -0.000000400 -0.000001470 24 6 0.000000101 0.000000718 -0.000000255 25 6 -0.000001344 -0.000000641 0.000004914 26 6 0.000000113 0.000000083 -0.000000108 27 6 0.000000156 0.000002654 0.000000215 28 6 -0.000000006 0.000001353 0.000000356 29 6 0.000000185 0.000003882 0.000000975 30 6 0.000000033 0.000003237 0.000000998 31 6 -0.000000327 0.000004428 0.000001787 32 1 0.000000573 -0.000001982 -0.000002803 33 1 -0.000000542 -0.000001673 0.000001663 34 1 -0.000000376 -0.000003384 0.000000510 35 1 0.000000870 0.000002308 -0.000002750 36 1 0.000001040 0.000001339 -0.000003696 37 1 0.000001267 0.000000745 -0.000004749 38 1 -0.000000344 0.000001495 0.000001776 39 1 0.000000221 0.000002612 -0.000000095 40 1 0.000000303 -0.000003433 -0.000002160 41 1 0.000000392 0.000002625 -0.000000792 42 1 -0.000000984 -0.000004560 0.000002560 43 1 0.000000057 -0.000003444 -0.000001181 44 1 -0.000001491 0.000000356 0.000005949 45 1 0.000000023 -0.000001398 -0.000000520 46 1 0.000000169 0.000003117 0.000000178 47 1 -0.000000135 0.000000798 0.000000596 48 1 0.000000036 0.000005342 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005949 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000022 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 2.23D-11 DEPred=-5.32D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00236 0.00374 0.00416 0.00573 Eigenvalues --- 0.00775 0.00912 0.01083 0.01439 0.01594 Eigenvalues --- 0.01807 0.01858 0.01928 0.02105 0.02120 Eigenvalues --- 0.02179 0.02184 0.02192 0.02211 0.02229 Eigenvalues --- 0.02237 0.02241 0.02255 0.02269 0.02280 Eigenvalues --- 0.02291 0.02314 0.02319 0.02331 0.02403 Eigenvalues --- 0.02534 0.02582 0.02935 0.03348 0.04023 Eigenvalues --- 0.04810 0.04977 0.05143 0.05499 0.05660 Eigenvalues --- 0.05765 0.05864 0.06063 0.06483 0.06952 Eigenvalues --- 0.07439 0.07848 0.08152 0.09234 0.12702 Eigenvalues --- 0.14861 0.15472 0.15750 0.15976 0.15985 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16045 0.16089 0.16183 0.16828 0.17402 Eigenvalues --- 0.18422 0.18758 0.20152 0.21903 0.22294 Eigenvalues --- 0.22439 0.23038 0.23260 0.23834 0.23957 Eigenvalues --- 0.24585 0.24697 0.24796 0.24999 0.25201 Eigenvalues --- 0.25249 0.25725 0.26241 0.26471 0.27112 Eigenvalues --- 0.28165 0.28980 0.29767 0.30310 0.31498 Eigenvalues --- 0.32462 0.32789 0.33387 0.34544 0.34950 Eigenvalues --- 0.34989 0.35010 0.35259 0.35322 0.35874 Eigenvalues --- 0.35929 0.35956 0.35991 0.36051 0.36068 Eigenvalues --- 0.36155 0.36207 0.36443 0.36517 0.36552 Eigenvalues --- 0.37693 0.39965 0.41430 0.42314 0.42918 Eigenvalues --- 0.43333 0.43939 0.45111 0.46018 0.46404 Eigenvalues --- 0.46759 0.47270 0.47770 0.48061 0.48275 Eigenvalues --- 0.48684 0.49303 0.49721 0.52419 0.53108 Eigenvalues --- 0.53669 0.54659 0.55988 0.58525 0.61583 Eigenvalues --- 0.65140 0.68489 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.80394388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58721707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 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0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.786774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597342 2.605474 2 9 0 -3.552190 -0.914069 1.745990 3 9 0 -6.931277 -0.946160 -1.482575 4 8 0 -0.781812 0.289158 -1.229436 5 7 0 -2.155316 1.985559 0.792021 6 7 0 1.555543 -1.055267 0.244781 7 7 0 -1.943805 2.720312 -0.320356 8 7 0 -3.759594 3.467982 0.783463 9 7 0 8.629790 0.828601 -1.738307 10 6 0 -1.498918 -0.196728 -0.124176 11 6 0 -0.868847 -1.561538 0.269907 12 6 0 -1.356854 0.807934 1.038779 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773312 -2.487961 -0.938977 15 6 0 0.484337 -1.383581 0.891251 16 6 0 -3.928508 -0.752141 0.455813 17 6 0 -3.410414 -0.241558 -1.794936 18 6 0 2.646537 -0.947042 1.074618 19 6 0 -5.262377 -0.941244 0.156322 20 6 0 -4.740104 -0.422370 -2.148874 21 6 0 -3.247918 2.435176 1.424820 22 6 0 2.385730 -1.203380 2.393208 23 6 0 -5.644076 -0.769086 -1.162296 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930767 3.596649 -0.276166 26 6 0 5.115886 -0.571110 1.249849 27 6 0 4.002984 -0.207966 -0.854851 28 6 0 6.321952 -0.210274 0.681425 29 6 0 5.204958 0.153698 -1.433391 30 6 0 6.373601 0.155451 -0.667369 31 6 0 7.618514 0.527058 -1.258884 32 1 0 -1.530343 -1.997881 1.019779 33 1 0 -0.309776 1.097450 1.110573 34 1 0 -1.677488 0.381434 1.984429 35 1 0 -0.088055 -2.064656 -1.668710 36 1 0 -1.750482 -2.615732 -1.401887 37 1 0 -0.402022 -3.464967 -0.634793 38 1 0 -1.000097 1.231851 -1.316853 39 1 0 -2.680054 0.024153 -2.544453 40 1 0 -5.973702 -1.208737 0.922041 41 1 0 -5.077589 -0.298359 -3.166822 42 1 0 -3.619597 1.987758 2.331481 43 1 0 3.059518 -1.180724 3.232074 44 1 0 -3.047984 4.353595 -1.033128 45 1 0 5.093742 -0.861488 2.290911 46 1 0 3.092471 -0.211811 -1.435470 47 1 0 7.227141 -0.212524 1.271153 48 1 0 5.247025 0.436411 -2.475345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710919 4.673637 0.000000 4 O 4.534383 4.239800 6.277420 0.000000 5 N 4.946637 3.356956 6.048021 2.974992 0.000000 6 N 2.557928 5.325646 8.661511 3.073113 4.828723 7 N 5.862498 4.479443 6.298305 2.843794 1.349808 8 N 7.011581 4.491308 5.888901 4.798320 2.184344 9 N 9.333277 12.789756 15.664034 9.440774 11.138205 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550794 2.878357 6.364610 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371277 2.792280 4.991860 15 C 1.745330 4.152658 7.798571 2.983036 4.281205 16 C 5.202572 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235065 9.913312 4.311663 5.633631 19 C 6.509650 2.335064 2.339067 4.848678 4.315567 20 C 7.344470 4.101569 2.349372 4.125495 4.596532 21 C 5.788290 3.378338 5.783901 4.210956 1.340287 22 C 1.712068 5.980091 10.094279 5.038308 5.775312 23 C 7.453289 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603860 11.055692 5.099749 6.617426 25 C 6.978962 4.982154 6.172246 4.057860 2.082776 26 C 4.700954 8.689034 12.358840 6.455212 7.721175 27 C 4.959418 8.021447 10.977114 4.825114 6.741543 28 C 6.071266 9.956269 13.448884 7.373214 8.757738 29 C 6.274978 9.377432 12.186070 5.991775 7.904543 30 C 6.752637 10.270808 13.375271 7.178700 8.844294 31 C 8.176438 11.657218 14.625895 8.403746 10.092630 32 H 2.792562 2.406221 6.044666 3.293906 4.038597 33 H 3.253367 3.868231 7.398989 2.520277 2.072735 34 H 3.180029 2.291220 6.433111 3.337616 2.055085 35 H 4.377381 4.998426 6.936524 2.492931 5.170397 36 H 4.823344 4.006362 5.443768 3.066993 5.113609 37 H 3.908458 4.700932 7.049417 3.819856 5.900684 38 H 5.137435 4.527600 6.320608 0.971575 2.519912 39 H 6.387579 4.477586 4.487982 2.324396 3.905703 40 H 6.925840 2.574770 2.601552 5.816207 4.980010 41 H 8.292877 5.180893 2.586985 4.748930 5.424794 42 H 5.645769 2.961071 5.841414 4.859876 2.124632 43 H 2.445003 6.781905 11.049838 6.068068 6.570670 44 H 7.934122 5.977123 6.585542 4.657652 3.120195 45 H 4.433386 8.663247 12.603469 6.945428 7.931027 46 H 4.880079 7.400431 10.050722 3.911968 6.109781 47 H 6.772713 10.812568 14.442370 8.405235 9.648401 48 H 7.094057 9.852393 12.296671 6.157991 8.238336 6 7 8 9 10 6 N 0.000000 7 N 5.178785 0.000000 8 N 7.000046 2.252669 0.000000 9 N 7.584627 10.834670 12.915978 0.000000 10 C 3.194206 2.957285 4.400518 10.307640 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547395 2.418460 3.593634 10.365601 1.543370 13 C 4.628594 3.288605 4.147159 11.729976 1.526363 14 C 2.979507 5.373905 6.881710 10.002841 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524483 16 C 5.496475 4.074238 4.236192 12.846157 2.558862 17 C 5.429852 3.619116 4.531088 12.087802 2.539147 18 C 1.374995 6.038764 7.785610 6.845785 4.380054 19 C 6.819448 4.964588 4.700313 14.132031 3.846636 20 C 6.765006 4.586852 4.969390 13.434565 3.828263 21 C 6.053836 2.197193 1.319030 12.396226 3.519276 22 C 2.308005 6.442334 7.885297 7.758005 4.737200 23 C 7.341409 5.155266 5.028916 14.374549 4.311337 24 C 2.445362 6.791873 8.700605 5.379525 5.486823 25 C 6.483725 1.320611 1.351415 11.976912 4.057462 26 C 3.731034 7.945957 9.762475 4.820351 6.766368 27 C 2.813730 6.650173 8.743814 4.823100 5.550220 28 C 4.860383 8.826927 10.732080 3.501497 7.862263 29 C 4.194769 7.676664 9.811326 3.503989 6.839503 30 C 5.050894 8.710808 10.759155 2.586587 7.899091 31 C 6.443941 9.855412 11.928183 1.159075 9.216235 32 H 3.318408 4.922221 5.907713 10.900657 2.133957 33 H 2.977113 2.711326 4.198532 9.386385 2.147920 34 H 3.942458 3.294436 3.912067 10.968077 2.193712 35 H 2.716934 5.306391 7.078379 9.185674 2.804511 36 H 4.009534 5.447977 6.769333 10.941967 2.747256 37 H 3.226820 6.382291 7.832657 10.061118 3.485011 38 H 3.768408 2.024626 4.126311 9.647536 1.926691 39 H 5.185099 3.571826 4.909215 11.367039 2.702149 40 H 7.561202 5.763770 5.176213 14.982996 4.705574 41 H 7.497358 5.199552 5.614907 13.827615 4.698394 42 H 6.355816 3.221359 2.146397 12.959719 3.911458 43 H 3.346880 7.271251 8.608511 7.731106 5.745607 44 H 7.216738 2.096394 2.142592 12.218563 4.891956 45 H 4.091828 8.317156 9.969868 5.620910 7.052497 46 H 2.428335 5.933372 8.087976 5.642346 4.774995 47 H 5.825005 9.759134 11.597083 3.479686 8.836929 48 H 4.821952 7.846541 10.046364 3.484270 7.171932 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479009 17 C 3.530649 3.653558 1.392063 3.568375 4.867125 18 C 3.658291 4.371311 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442785 4.872753 5.810379 20 C 4.704767 4.808446 2.431124 4.633136 6.120545 21 C 4.792445 2.524494 3.429980 5.995706 5.366314 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492466 24 C 4.914443 5.501125 6.979106 5.285150 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621380 8.269688 6.568708 4.715925 27 C 5.179959 5.774578 6.983523 5.293247 4.100222 28 C 7.328223 7.754257 9.364836 7.626029 5.958055 29 C 6.537153 7.042516 8.246542 6.554580 5.481920 30 C 7.501972 7.943337 9.359970 7.624943 6.283418 31 C 8.873260 9.269055 10.655292 8.922747 7.692211 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614236 34 H 2.714522 1.085801 2.893621 4.194910 2.997299 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730918 39 H 3.703445 3.899323 2.122760 3.538917 4.878437 40 H 5.158419 5.039432 3.415549 5.669556 6.460479 41 H 5.578551 5.723183 3.413903 5.318313 6.969984 42 H 4.941074 2.860607 3.749427 6.231316 5.502950 43 H 4.934725 5.316921 7.124214 5.813529 3.485995 44 H 6.437028 4.441220 4.786200 7.210401 7.006833 45 H 6.334588 6.779749 8.538668 6.892018 4.845435 46 H 4.519084 5.192137 6.137569 4.513496 3.686332 47 H 8.268456 8.647561 10.346990 8.606366 6.854277 48 H 6.995148 7.489880 8.494168 6.867083 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739340 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400171 4.190244 6.804898 4.131264 4.812845 22 C 6.620175 7.215327 1.368360 7.972824 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870656 7.705521 1.466535 9.215920 9.074608 25 C 4.521421 4.155546 7.319567 5.120149 4.788867 26 C 9.080987 9.059642 2.503940 10.442277 10.426599 27 C 8.057452 7.472842 2.471646 9.349176 8.840930 28 C 10.267251 10.042524 3.769098 11.619240 11.420361 29 C 9.370690 8.632009 3.747967 10.643834 9.987393 30 C 10.402821 9.856773 4.259227 11.716535 11.226894 31 C 11.743519 11.068666 5.686718 13.041322 12.426943 32 H 2.760638 3.813392 4.307388 3.973679 4.777569 33 H 4.116421 4.455209 3.594582 5.440141 5.706282 34 H 2.947669 4.204136 4.614087 4.235904 5.206718 35 H 4.580979 3.791792 4.031489 5.600572 4.956735 36 H 3.415819 2.923451 5.315203 4.191102 3.782415 37 H 4.580933 4.559245 4.307638 5.533362 5.510788 38 H 3.956534 2.865157 4.874899 5.005959 4.173291 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334757 4.694776 7.032581 4.001137 5.209398 43 H 7.531521 8.246993 2.209022 8.875334 9.505988 44 H 5.390807 4.671952 8.060205 5.861198 5.188256 45 H 9.207635 9.455112 2.734136 10.574121 10.798567 46 H 7.291300 6.512881 2.653293 8.536356 7.867815 47 H 11.198414 11.070652 4.643283 12.560333 12.448115 48 H 9.705397 8.710560 4.612886 10.921133 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764666 8.792497 0.000000 24 C 7.847635 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216025 8.073943 0.000000 26 C 8.889409 3.026679 11.028800 1.398222 9.189535 27 C 8.047278 3.762479 9.668255 1.398191 7.930124 28 C 9.956578 4.405713 12.120124 2.416766 10.050992 29 C 9.210083 4.942931 10.891583 2.416757 8.909720 30 C 10.106831 5.207366 12.063344 2.792941 9.928048 31 C 11.354406 6.611673 13.326125 4.220452 11.030659 32 H 4.771386 4.225301 4.816035 5.677280 5.910959 33 H 3.243600 3.768915 6.091359 4.607966 3.877968 34 H 2.645235 4.380465 5.192244 5.889952 4.125361 35 H 6.308974 4.833280 5.727506 4.808720 6.486183 36 H 5.978650 5.788414 4.315968 6.336011 6.422928 37 H 6.866791 4.696289 5.918206 5.337376 7.509300 38 H 3.743991 5.582000 5.059069 5.562383 3.225336 39 H 4.678742 7.179798 3.365266 7.308239 4.239188 40 H 4.578295 8.487901 2.155553 9.943320 5.812649 41 H 5.648281 9.350622 2.135559 9.735987 5.304321 42 H 1.077200 6.800818 4.889293 8.190605 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427014 44 H 3.124390 8.493821 5.744409 8.685435 1.076893 45 H 9.011182 2.731425 11.279801 2.155349 9.531926 46 H 7.442335 4.017645 8.758564 2.137561 7.219956 47 H 10.805591 5.067550 13.111052 3.397110 10.958426 48 H 9.558787 5.880368 11.036005 3.397147 9.038793 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484091 8.363948 33 H 5.678142 4.915984 6.773043 6.146113 6.979682 34 H 6.899049 6.377826 8.126437 7.687745 8.479571 35 H 6.150583 4.565772 7.074606 5.743907 6.905401 36 H 7.639319 6.260907 8.677016 7.486580 8.615085 37 H 6.509500 5.482752 7.585333 6.720917 7.682288 38 H 6.873417 5.226599 7.725622 6.299103 7.480099 39 H 8.690670 6.897219 9.565424 7.963960 9.247126 40 H 11.112740 10.182984 12.338474 11.505074 12.523702 41 H 11.112529 9.370709 12.031886 10.437429 11.729576 42 H 9.166591 8.548547 10.314476 9.767846 10.593132 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803748 8.399748 10.562400 9.268787 10.321069 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294422 3.328529 0.000000 34 H 9.846621 2.571643 1.773962 0.000000 35 H 8.141016 3.051660 4.215743 4.674942 0.000000 36 H 9.883100 2.508917 4.709120 4.522773 1.771593 37 H 8.980799 2.482550 4.885741 4.825136 1.768737 38 H 8.647574 4.021465 2.527252 3.475707 3.438398 39 H 10.390674 4.256079 4.486580 4.652264 3.442166 40 H 13.875077 4.513950 6.118342 4.702634 6.487329 41 H 12.865169 5.744472 6.555641 6.209524 5.500872 42 H 11.887788 4.687310 3.638432 2.544113 6.700402 43 H 6.623418 5.160312 4.587264 5.141613 5.891200 44 H 11.334352 6.845357 4.764002 5.173198 7.096414 45 H 4.572043 6.840005 5.867593 6.891179 6.631534 46 H 4.589354 5.530706 4.446548 5.899167 3.688250 47 H 2.664815 8.941153 7.651597 8.952875 8.098475 48 H 2.666825 8.004647 6.646338 8.236594 5.947191 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.023004 4.583687 2.405783 0.000000 40 H 5.021540 6.209503 5.975439 4.938088 0.000000 41 H 4.422087 6.188659 4.731793 2.497905 4.283761 42 H 6.214801 6.991694 4.554506 5.339777 4.212590 43 H 6.831467 5.670334 6.556961 8.231809 9.323953 44 H 7.098663 8.263758 3.744280 4.600385 6.581949 45 H 7.972298 6.748427 7.384640 9.197663 11.157182 46 H 5.406862 4.841032 4.341353 5.882820 9.420575 47 H 9.670485 8.509709 8.744795 10.619199 13.242983 48 H 7.709280 7.107751 6.403230 7.938092 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.389271 7.447210 0.000000 44 H 5.505690 4.152652 9.280206 0.000000 45 H 11.556813 9.167450 2.264016 10.224189 0.000000 46 H 8.351943 8.004992 4.767164 7.662246 4.279379 47 H 13.080878 11.118331 4.706560 11.477690 2.452030 48 H 10.373798 10.204373 6.322574 9.286092 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340475493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6942115924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3356 2638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2889 1140. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003390 -0.000002041 2 9 0.000000140 -0.000003760 -0.000001355 3 9 0.000000455 -0.000000409 -0.000001869 4 8 -0.000000048 0.000001470 0.000000498 5 7 -0.000000631 -0.000001820 0.000002563 6 7 0.000000306 0.000000208 -0.000001161 7 7 -0.000001094 -0.000000100 0.000003698 8 7 -0.000001399 -0.000002350 0.000004577 9 7 -0.000000114 0.000005527 0.000002181 10 6 0.000000070 -0.000000365 -0.000000294 11 6 0.000000548 -0.000000699 -0.000002116 12 6 -0.000000398 -0.000002017 0.000001139 13 6 0.000000219 -0.000000340 -0.000000880 14 6 0.000000945 0.000001051 -0.000003424 15 6 0.000000299 -0.000001074 -0.000001730 16 6 0.000000256 -0.000002029 -0.000001307 17 6 0.000000149 0.000001302 -0.000000570 18 6 0.000000300 -0.000000549 -0.000000861 19 6 0.000000123 -0.000002142 -0.000001711 20 6 0.000000409 0.000001322 -0.000000861 21 6 -0.000001255 -0.000003161 0.000003300 22 6 0.000000144 -0.000002486 -0.000001322 23 6 0.000000393 -0.000000355 -0.000001660 24 6 0.000000125 0.000000717 -0.000000243 25 6 -0.000001126 -0.000000862 0.000004955 26 6 -0.000000058 0.000000082 -0.000000142 27 6 0.000000087 0.000002592 0.000000361 28 6 -0.000000083 0.000001277 0.000000611 29 6 -0.000000021 0.000003864 0.000000861 30 6 0.000000021 0.000003225 0.000001000 31 6 -0.000000072 0.000004524 0.000001656 32 1 0.000000568 -0.000001993 -0.000002796 33 1 -0.000000548 -0.000001670 0.000001666 34 1 -0.000000406 -0.000003402 0.000000580 35 1 0.000000862 0.000002305 -0.000002746 36 1 0.000001042 0.000001342 -0.000003695 37 1 0.000001263 0.000000747 -0.000004749 38 1 -0.000000336 0.000001470 0.000001809 39 1 0.000000173 0.000002596 -0.000000029 40 1 0.000000279 -0.000003454 -0.000002110 41 1 0.000000399 0.000002620 -0.000000726 42 1 -0.000001030 -0.000004608 0.000002665 43 1 0.000000038 -0.000003445 -0.000001209 44 1 -0.000001501 0.000000339 0.000005991 45 1 0.000000043 -0.000001375 -0.000000554 46 1 0.000000192 0.000003116 0.000000166 47 1 -0.000000067 0.000000812 0.000000608 48 1 0.000000065 0.000005348 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005991 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000040 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 Trust test= 0.00D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00213 0.00374 0.00446 0.00586 Eigenvalues --- 0.00792 0.00915 0.01103 0.01433 0.01594 Eigenvalues --- 0.01823 0.01861 0.01926 0.02106 0.02119 Eigenvalues --- 0.02180 0.02185 0.02196 0.02214 0.02230 Eigenvalues --- 0.02237 0.02243 0.02255 0.02273 0.02280 Eigenvalues --- 0.02290 0.02314 0.02319 0.02331 0.02386 Eigenvalues --- 0.02535 0.02582 0.02952 0.03367 0.04040 Eigenvalues --- 0.04831 0.05006 0.05155 0.05501 0.05665 Eigenvalues --- 0.05763 0.05896 0.06026 0.06528 0.06926 Eigenvalues --- 0.07446 0.07860 0.08161 0.09276 0.12722 Eigenvalues --- 0.14934 0.15501 0.15747 0.15976 0.15984 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16016 Eigenvalues --- 0.16044 0.16087 0.16183 0.16837 0.17404 Eigenvalues --- 0.18434 0.18746 0.20305 0.21879 0.22249 Eigenvalues --- 0.22432 0.23078 0.23300 0.23814 0.23978 Eigenvalues --- 0.24613 0.24695 0.24821 0.24998 0.25200 Eigenvalues --- 0.25217 0.25729 0.26256 0.26605 0.27174 Eigenvalues --- 0.28169 0.28985 0.29782 0.30499 0.31530 Eigenvalues --- 0.32656 0.33125 0.33396 0.34565 0.34954 Eigenvalues --- 0.34990 0.35009 0.35257 0.35364 0.35879 Eigenvalues --- 0.35930 0.35952 0.36013 0.36050 0.36072 Eigenvalues --- 0.36161 0.36208 0.36405 0.36524 0.36600 Eigenvalues --- 0.37597 0.39971 0.41370 0.42291 0.42917 Eigenvalues --- 0.43476 0.44002 0.45077 0.46058 0.46712 Eigenvalues --- 0.46839 0.47279 0.47810 0.48051 0.48275 Eigenvalues --- 0.48640 0.49336 0.49811 0.52453 0.53456 Eigenvalues --- 0.53691 0.54629 0.56112 0.58673 0.61561 Eigenvalues --- 0.65335 0.68488 1.29008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.83827365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40322626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06806 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 -0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98758 -0.00000 0.00000 -0.00001 -0.00001 -2.98760 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94356 -0.00000 0.00000 -0.00001 -0.00001 -2.94358 D38 -0.89288 -0.00000 0.00000 -0.00001 -0.00001 -0.89290 D39 1.28855 -0.00000 0.00000 -0.00001 -0.00001 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89662 -0.00000 0.00000 -0.00001 -0.00001 -2.89663 D42 -2.94918 -0.00000 0.00000 -0.00001 -0.00001 -2.94918 D43 1.25172 0.00000 0.00000 -0.00001 -0.00001 1.25172 D44 -0.85117 -0.00000 0.00000 -0.00001 -0.00001 -0.85118 D45 -0.83502 -0.00000 0.00000 -0.00001 -0.00001 -0.83503 D46 -2.91731 0.00000 0.00000 -0.00000 -0.00000 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-3.14104 D83 3.13564 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13536 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 0.00000 -0.00004 -0.00004 -3.03080 D90 0.11123 -0.00000 0.00000 -0.00004 -0.00004 0.11118 D91 0.11733 -0.00000 0.00000 -0.00005 -0.00005 0.11728 D92 -3.02387 -0.00000 0.00000 -0.00005 -0.00005 -3.02392 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.454113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597288 2.605480 2 9 0 -3.552201 -0.914121 1.745974 3 9 0 -6.931261 -0.946180 -1.482619 4 8 0 -0.781811 0.289199 -1.229405 5 7 0 -2.155353 1.985557 0.792055 6 7 0 1.555553 -1.055256 0.244779 7 7 0 -1.943825 2.720334 -0.320303 8 7 0 -3.759650 3.467961 0.783486 9 7 0 8.629820 0.828502 -1.738344 10 6 0 -1.498923 -0.196711 -0.124159 11 6 0 -0.868839 -1.561519 0.269910 12 6 0 -1.356884 0.807936 1.038811 13 6 0 -2.968061 -0.400393 -0.484618 14 6 0 -0.773298 -2.487929 -0.938984 15 6 0 0.484345 -1.383555 0.891253 16 6 0 -3.928510 -0.752169 0.455797 17 6 0 -3.410405 -0.241526 -1.794935 18 6 0 2.646546 -0.947019 1.074616 19 6 0 -5.262375 -0.941282 0.156292 20 6 0 -4.740090 -0.422346 -2.148887 21 6 0 -3.247977 2.435149 1.424836 22 6 0 2.385736 -1.203333 2.393210 23 6 0 -5.644066 -0.769097 -1.162325 24 6 0 3.940040 -0.573320 0.493284 25 6 0 -2.930799 3.596657 -0.276120 26 6 0 5.115889 -0.571049 1.249855 27 6 0 4.003010 -0.208044 -0.854881 28 6 0 6.321958 -0.210238 0.681424 29 6 0 5.204988 0.153594 -1.433427 30 6 0 6.373622 0.155403 -0.667392 31 6 0 7.618539 0.526984 -1.258915 32 1 0 -1.530328 -1.997876 1.019779 33 1 0 -0.309810 1.097462 1.110624 34 1 0 -1.677529 0.381422 1.984451 35 1 0 -0.088050 -2.064609 -1.668716 36 1 0 -1.750469 -2.615707 -1.401890 37 1 0 -0.401996 -3.464934 -0.634811 38 1 0 -1.000096 1.231893 -1.316805 39 1 0 -2.680043 0.024212 -2.544440 40 1 0 -5.973701 -1.208803 0.922000 41 1 0 -5.077570 -0.298314 -3.166834 42 1 0 -3.619673 1.987710 2.331479 43 1 0 3.059523 -1.180669 3.232076 44 1 0 -3.048008 4.353616 -1.033071 45 1 0 5.093735 -0.861360 2.290936 46 1 0 3.092505 -0.211932 -1.435511 47 1 0 7.227140 -0.212444 1.271164 48 1 0 5.247065 0.436243 -2.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710927 4.673638 0.000000 4 O 4.534357 4.239801 6.277421 0.000000 5 N 4.946610 3.356974 6.048018 2.974988 0.000000 6 N 2.557928 5.325660 8.661513 3.073117 4.828756 7 N 5.862461 4.479468 6.298319 2.843793 1.349808 8 N 7.011561 4.491331 5.888887 4.798310 2.184344 9 N 9.333278 12.789794 15.664039 9.440798 11.138297 10 C 3.794055 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550768 2.878363 6.364606 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172310 6.371266 2.792285 4.991858 15 C 1.745331 4.152664 7.798575 2.983026 4.281211 16 C 5.202573 1.353659 3.579332 3.718342 3.279069 17 C 6.194441 3.607011 3.604234 2.740621 3.636974 18 C 2.535220 6.235083 9.913316 4.311656 5.633656 19 C 6.509656 2.335064 2.339067 4.848679 4.315573 20 C 7.344471 4.101569 2.349372 4.125495 4.596521 21 C 5.788275 3.378355 5.783879 4.210946 1.340287 22 C 1.712068 5.980104 10.094286 5.038288 5.775310 23 C 7.453294 3.585406 1.338215 4.976546 4.855804 24 C 3.974140 7.603884 11.055695 5.099752 6.617472 25 C 6.978931 4.982181 6.172253 4.057854 2.082777 26 C 4.700953 8.689051 12.358841 6.455201 7.721190 27 C 4.959419 8.021483 10.977121 4.825146 6.741641 28 C 6.071266 9.956291 13.448885 7.373212 8.757772 29 C 6.274980 9.377471 12.186077 5.991810 7.904650 30 C 6.752638 10.270840 13.375275 7.178717 8.844369 31 C 8.176439 11.657254 14.625900 8.403767 10.092715 32 H 2.792565 2.406211 6.044678 3.293907 4.038596 33 H 3.253323 3.868234 7.398986 2.520280 2.072735 34 H 3.180018 2.291221 6.433102 3.337617 2.055085 35 H 4.377393 4.998407 6.936502 2.492932 5.170395 36 H 4.823353 4.006330 5.443753 3.067006 5.113605 37 H 3.908481 4.700912 7.049412 3.819858 5.900683 38 H 5.137397 4.527608 6.320619 0.971575 2.519905 39 H 6.387571 4.477586 4.487982 2.324396 3.905685 40 H 6.925848 2.574769 2.601554 5.816208 4.980020 41 H 8.292878 5.180893 2.586983 4.748931 5.424778 42 H 5.645766 2.961079 5.841376 4.859866 2.124632 43 H 2.445002 6.781920 11.049846 6.068045 6.570664 44 H 7.934087 5.977153 6.585559 4.657647 3.120196 45 H 4.433386 8.663254 12.603469 6.945403 7.931006 46 H 4.880082 7.400475 10.050733 3.912025 6.109913 47 H 6.772712 10.812585 14.442369 8.405225 9.648417 48 H 7.094059 9.852439 12.296680 6.158042 8.238473 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584627 10.834751 12.916088 0.000000 10 C 3.194219 2.957289 4.400514 10.307671 0.000000 11 C 2.476815 4.454011 5.823763 9.998490 1.554026 12 C 3.547430 2.418461 3.593634 10.365678 1.543369 13 C 4.628601 3.288616 4.147151 11.729998 1.526363 14 C 2.979495 5.373909 6.881702 10.002815 2.537745 15 C 1.293521 4.919937 6.446729 8.840630 2.524482 16 C 5.496484 4.074258 4.236199 12.846183 2.558862 17 C 5.429856 3.619117 4.531062 12.087811 2.539147 18 C 1.374995 6.038772 7.785637 6.845786 4.380061 19 C 6.819455 4.964610 4.700317 14.132051 3.846636 20 C 6.765008 4.586856 4.969362 13.434569 3.828263 21 C 6.053871 2.197193 1.319030 12.396333 3.519270 22 C 2.308005 6.442314 7.885300 7.758007 4.737194 23 C 7.341412 5.155280 5.028903 14.374558 4.311337 24 C 2.445362 6.791903 8.700654 5.379526 5.486838 25 C 6.483747 1.320611 1.351415 11.977006 4.057462 26 C 3.731035 7.945952 9.762494 4.820352 6.766371 27 C 2.813728 6.650264 8.743920 4.823101 5.550257 28 C 4.860384 8.826941 10.732120 3.501497 7.862273 29 C 4.194767 7.676766 9.811446 3.503990 6.839541 30 C 5.050895 8.710870 10.759242 2.586587 7.899117 31 C 6.443941 9.855485 11.928283 1.159075 9.216264 32 H 3.318407 4.922226 5.907714 10.900654 2.133958 33 H 2.977157 2.711323 4.198533 9.386476 2.147921 34 H 3.942502 3.294437 3.912067 10.968160 2.193712 35 H 2.716926 5.306392 7.078366 9.185651 2.804508 36 H 4.009527 5.447985 6.769320 10.941945 2.747256 37 H 3.226797 6.382295 7.832652 10.061067 3.485010 38 H 3.768412 2.024622 4.126301 9.647574 1.926692 39 H 5.185100 3.571816 4.909180 11.367043 2.702150 40 H 7.561209 5.763795 5.176227 14.983019 4.705573 41 H 7.497358 5.199551 5.614870 13.827611 4.698395 42 H 6.355857 3.221360 2.146397 12.959834 3.911449 43 H 3.346879 7.271225 8.608512 7.731109 5.745600 44 H 7.216756 2.096394 2.142592 12.218653 4.891959 45 H 4.091832 8.317111 9.969847 5.620910 7.052487 46 H 2.428331 5.933506 8.088114 5.642346 4.775048 47 H 5.825007 9.759127 11.597102 3.479687 8.836931 48 H 4.821949 7.846681 10.046520 3.484271 7.171981 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861818 4.479013 17 C 3.530655 3.653551 1.392063 3.568377 4.867126 18 C 3.658291 4.371339 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872736 5.810384 20 C 4.704772 4.808440 2.431123 4.633134 6.120547 21 C 4.792443 2.524493 3.429966 5.995696 5.366324 22 C 3.902430 4.459462 6.131048 4.767934 2.429741 23 C 5.047971 5.070696 2.785001 5.169974 6.492469 24 C 4.914443 5.501170 6.979116 5.285137 3.571651 25 C 5.581811 3.461678 4.002658 6.489713 6.150486 26 C 6.144778 6.621399 8.269690 6.568711 4.715926 27 C 5.179958 5.774665 6.983547 5.293210 4.100221 28 C 7.328224 7.754291 9.364843 7.626025 5.958056 29 C 6.537152 7.042606 8.246568 6.554543 5.481919 30 C 7.501973 7.943403 9.359987 7.624922 6.283418 31 C 8.873260 9.269127 10.655312 8.922723 7.692211 32 H 1.090999 2.811233 2.623402 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155808 2.614240 34 H 2.714526 1.085801 2.893616 4.194911 2.997320 35 H 2.149651 4.146343 3.530746 1.086864 2.710149 36 H 2.164139 4.222945 2.689151 1.088794 3.430903 37 H 2.158576 4.687242 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688826 3.745832 3.730905 39 H 3.703453 3.899315 2.122760 3.538928 4.878436 40 H 5.158415 5.039432 3.415549 5.669534 6.460483 41 H 5.578558 5.723176 3.413902 5.318316 6.969986 42 H 4.941071 2.860607 3.749405 6.231301 5.502967 43 H 4.934725 5.316918 7.124213 5.813535 3.485995 44 H 6.437030 4.441220 4.786209 7.210401 7.006830 45 H 6.334592 6.779738 8.538662 6.892038 4.845439 46 H 4.519081 5.192251 6.137604 4.513439 3.686330 47 H 8.268458 8.647580 10.346992 8.606370 6.854278 48 H 6.995145 7.489992 8.494202 6.867032 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962059 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190215 6.804933 4.131257 4.812814 22 C 6.620182 7.215323 1.368360 7.972833 8.486341 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705523 1.466535 9.215932 9.074608 25 C 4.521440 4.155535 7.319580 5.120168 4.788859 26 C 9.080995 9.059637 2.503940 10.442285 10.426595 27 C 8.057478 7.472854 2.471646 9.349196 8.840937 28 C 10.267263 10.042522 3.769098 11.619250 11.420357 29 C 9.370718 8.632023 3.747967 10.643856 9.987401 30 C 10.402843 9.856779 4.259227 11.716552 11.226897 31 C 11.743543 11.068674 5.686718 13.041341 12.426946 32 H 2.760641 3.813407 4.307387 3.973685 4.777584 33 H 4.116421 4.455206 3.594612 5.440141 5.706278 34 H 2.947664 4.204128 4.614128 4.235898 5.206708 35 H 4.580959 3.791782 4.031487 5.600550 4.956720 36 H 3.415793 2.923458 5.315199 4.191076 3.782416 37 H 4.580919 4.559252 4.307626 5.533349 5.510792 38 H 3.956543 2.865164 4.874889 5.005970 4.173299 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625572 1.078824 3.401568 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334741 4.694740 7.032627 4.001112 5.209356 43 H 7.531529 8.246988 2.209022 8.875345 9.505987 44 H 5.390830 4.671948 8.060211 5.861225 5.188256 45 H 9.207635 9.455101 2.734137 10.574124 10.798559 46 H 7.291334 6.512903 2.653294 8.536382 7.867828 47 H 11.198422 11.070646 4.643283 12.560340 12.448109 48 H 9.705432 8.710580 4.612886 10.921159 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776062 0.000000 23 C 4.764644 8.792502 0.000000 24 C 7.847691 2.534265 9.728024 0.000000 25 C 2.083976 7.644002 5.216032 8.073978 0.000000 26 C 8.889437 3.026678 11.028801 1.398222 9.189535 27 C 8.047384 3.762482 9.668266 1.398191 7.930222 28 C 9.956626 4.405712 12.120126 2.416767 10.051013 29 C 9.210200 4.942933 10.891594 2.416757 8.909830 30 C 10.106920 5.207368 12.063352 2.792942 9.928120 31 C 11.354506 6.611675 13.326134 4.220453 11.030744 32 H 4.771383 4.225301 4.816047 5.677278 5.910963 33 H 3.243603 3.768906 6.091357 4.608020 3.877966 34 H 2.645235 4.380485 5.192235 5.890008 4.125362 35 H 6.308964 4.833286 5.727486 4.808710 6.486176 36 H 5.978633 5.788417 4.315953 6.336002 6.422928 37 H 6.866784 4.696296 5.918201 5.337350 7.509299 38 H 3.743981 5.581970 5.059079 5.562387 3.225329 39 H 4.678709 7.179788 3.365266 7.308235 4.239165 40 H 4.578296 8.487913 2.155554 9.943335 5.812675 41 H 5.648244 9.350619 2.135559 9.735984 5.304305 42 H 1.077201 6.800845 4.889255 8.190671 3.140515 43 H 7.491650 1.076197 9.758719 2.940266 8.426995 44 H 3.124390 8.493800 5.744425 8.685463 1.076893 45 H 9.011174 2.731422 11.279799 2.155349 9.531885 46 H 7.442469 4.017649 8.758580 2.137561 7.220092 47 H 10.805621 5.067549 13.111052 3.397110 10.958425 48 H 9.558933 5.880371 11.036020 3.397147 9.038944 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110293 8.060306 7.484086 8.363946 33 H 5.678162 4.916093 6.773082 6.146226 6.979762 34 H 6.899084 6.377915 8.126484 7.687838 8.479645 35 H 6.150590 4.565735 7.074606 5.743870 6.905382 36 H 7.639322 6.260877 8.677013 7.486549 8.615067 37 H 6.509499 5.482685 7.585320 6.720848 7.682245 38 H 6.873398 5.226649 7.725615 6.299158 7.480125 39 H 8.690659 6.897228 9.565416 7.963969 9.247127 40 H 11.112751 10.183005 12.338487 11.505098 12.523722 41 H 11.112521 9.370710 12.031878 10.437429 11.729572 42 H 9.166635 8.548656 10.314538 9.767966 10.593230 43 H 2.920527 4.305738 4.253357 5.305677 5.289063 44 H 9.803738 8.399842 10.562411 9.268895 10.321134 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294509 3.328519 0.000000 34 H 9.846700 2.571638 1.773962 0.000000 35 H 8.140996 3.051660 4.215757 4.674948 0.000000 36 H 9.883080 2.508916 4.709124 4.522766 1.771593 37 H 8.980751 2.482551 4.885745 4.825140 1.768737 38 H 8.647608 4.021465 2.527247 3.475703 3.438400 39 H 10.390676 4.256095 4.486576 4.652256 3.442164 40 H 13.875098 4.513952 6.118342 4.702628 6.487304 41 H 12.865165 5.744490 6.555637 6.209514 5.500861 42 H 11.887896 4.687304 3.638437 2.544113 6.700389 43 H 6.623421 5.160312 4.587248 5.141630 5.891208 44 H 11.334432 6.845363 4.764000 5.173198 7.096408 45 H 4.572043 6.840009 5.867573 6.891187 6.631557 46 H 4.589354 5.530699 4.446692 5.899274 3.688187 47 H 2.664816 8.941153 7.651617 8.952910 8.098483 48 H 2.666825 8.004641 6.646475 8.236703 5.947138 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921011 4.783620 0.000000 39 H 3.023028 4.583701 2.405785 0.000000 40 H 5.021508 6.209484 5.975450 4.938089 0.000000 41 H 4.422097 6.188668 4.731801 2.497906 4.283761 42 H 6.214774 6.991684 4.554495 5.339739 4.212573 43 H 6.831471 5.670343 6.556926 8.231798 9.323968 44 H 7.098669 8.263759 3.744276 4.600367 6.581982 45 H 7.972316 6.748455 7.384597 9.197647 11.157188 46 H 5.406816 4.840937 4.341440 5.882839 9.420600 47 H 9.670489 8.509709 8.744776 10.619186 13.242993 48 H 7.709235 7.107660 6.403313 7.938109 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130483 0.000000 43 H 10.389268 7.447238 0.000000 44 H 5.505681 4.152651 9.280179 0.000000 45 H 11.556804 9.167460 2.264005 10.224136 0.000000 46 H 8.351950 8.005122 4.767170 7.662381 4.279379 47 H 13.080868 11.118377 4.706556 11.477677 2.452029 48 H 10.373801 10.204517 6.322580 9.286245 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327900601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929541015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2388 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000003456 -0.000002019 2 9 0.000000057 -0.000003697 -0.000001636 3 9 0.000000592 -0.000000387 -0.000001788 4 8 0.000000048 0.000001286 0.000000541 5 7 -0.000000737 -0.000001821 0.000002674 6 7 0.000000679 0.000000273 -0.000001317 7 7 -0.000000924 -0.000000415 0.000003747 8 7 -0.000001284 -0.000002560 0.000004549 9 7 -0.000000092 0.000005650 0.000002160 10 6 0.000000055 -0.000000319 -0.000000536 11 6 0.000000449 -0.000000729 -0.000002155 12 6 -0.000000400 -0.000001833 0.000001126 13 6 0.000000282 -0.000000344 -0.000000584 14 6 0.000000950 0.000001013 -0.000003412 15 6 0.000000115 -0.000001157 -0.000001436 16 6 -0.000000105 -0.000002177 -0.000001095 17 6 0.000000217 0.000001255 -0.000000613 18 6 0.000000090 -0.000000589 -0.000000859 19 6 0.000000623 -0.000002052 -0.000001536 20 6 0.000000248 0.000001320 -0.000000883 21 6 -0.000001251 -0.000002899 0.000003387 22 6 0.000000309 -0.000002405 -0.000001509 23 6 0.000000124 -0.000000411 -0.000001698 24 6 0.000000038 0.000000678 -0.000000156 25 6 -0.000001493 -0.000000562 0.000005103 26 6 -0.000000192 -0.000000009 -0.000000087 27 6 0.000000138 0.000002623 0.000000382 28 6 0.000000168 0.000001268 0.000000707 29 6 -0.000000273 0.000003925 0.000000692 30 6 -0.000000195 0.000003214 0.000001106 31 6 0.000000177 0.000004431 0.000001602 32 1 0.000000535 -0.000001969 -0.000002861 33 1 -0.000000534 -0.000001637 0.000001693 34 1 -0.000000401 -0.000003446 0.000000526 35 1 0.000000904 0.000002319 -0.000002777 36 1 0.000001029 0.000001339 -0.000003691 37 1 0.000001283 0.000000752 -0.000004730 38 1 -0.000000453 0.000001516 0.000001736 39 1 0.000000263 0.000002617 -0.000000126 40 1 0.000000235 -0.000003411 -0.000002219 41 1 0.000000431 0.000002608 -0.000000820 42 1 -0.000000921 -0.000004564 0.000002585 43 1 -0.000000006 -0.000003462 -0.000001188 44 1 -0.000001421 0.000000277 0.000005939 45 1 0.000000055 -0.000001410 -0.000000581 46 1 0.000000225 0.000003156 0.000000184 47 1 -0.000000050 0.000000801 0.000000580 48 1 0.000000102 0.000005397 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000083 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 9.00D-11 DEPred=-1.45D-11 R=-6.19D+00 Trust test=-6.19D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00325 0.00364 0.00414 0.00587 Eigenvalues --- 0.00782 0.00905 0.01091 0.01441 0.01592 Eigenvalues --- 0.01809 0.01858 0.01931 0.02106 0.02121 Eigenvalues --- 0.02180 0.02184 0.02195 0.02213 0.02229 Eigenvalues --- 0.02239 0.02242 0.02255 0.02270 0.02282 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02402 Eigenvalues --- 0.02534 0.02575 0.02941 0.03325 0.04038 Eigenvalues --- 0.04760 0.04921 0.05154 0.05500 0.05661 Eigenvalues --- 0.05762 0.05878 0.06013 0.06516 0.06942 Eigenvalues --- 0.07379 0.07841 0.08164 0.09250 0.12702 Eigenvalues --- 0.14743 0.15470 0.15758 0.15975 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16051 0.16085 0.16178 0.16831 0.17402 Eigenvalues --- 0.18393 0.18714 0.20352 0.21871 0.22261 Eigenvalues --- 0.22399 0.23052 0.23239 0.23811 0.23950 Eigenvalues --- 0.24557 0.24698 0.24812 0.24996 0.25204 Eigenvalues --- 0.25253 0.25730 0.26235 0.26579 0.27149 Eigenvalues --- 0.28152 0.28967 0.29786 0.30447 0.31575 Eigenvalues --- 0.32666 0.33017 0.33351 0.34581 0.34954 Eigenvalues --- 0.34988 0.35010 0.35260 0.35356 0.35879 Eigenvalues --- 0.35930 0.35953 0.35997 0.36053 0.36075 Eigenvalues --- 0.36166 0.36197 0.36394 0.36526 0.36602 Eigenvalues --- 0.37577 0.39947 0.41234 0.42317 0.42915 Eigenvalues --- 0.43400 0.44070 0.45056 0.46038 0.46792 Eigenvalues --- 0.46844 0.47269 0.47799 0.48052 0.48281 Eigenvalues --- 0.48621 0.49346 0.49782 0.52436 0.53354 Eigenvalues --- 0.53695 0.54529 0.56025 0.58596 0.61499 Eigenvalues --- 0.65167 0.68467 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.16440648D-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= 1.63551827D-03 Quartic linear search produced a step of -0.93743. Iteration 1 RMS(Cart)= 0.00005037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 0.00000 0.00000 1.88577 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.060584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597333 2.605477 2 9 0 -3.552191 -0.914076 1.745988 3 9 0 -6.931274 -0.946162 -1.482582 4 8 0 -0.781811 0.289162 -1.229432 5 7 0 -2.155321 1.985559 0.792023 6 7 0 1.555544 -1.055266 0.244782 7 7 0 -1.943807 2.720313 -0.320352 8 7 0 -3.759601 3.467980 0.783462 9 7 0 8.629792 0.828588 -1.738314 10 6 0 -1.498918 -0.196726 -0.124173 11 6 0 -0.868846 -1.561536 0.269909 12 6 0 -1.356858 0.807934 1.038783 13 6 0 -2.968061 -0.400399 -0.484618 14 6 0 -0.773310 -2.487958 -0.938975 15 6 0 0.484338 -1.383577 0.891254 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410412 -0.241554 -1.794936 18 6 0 2.646538 -0.947037 1.074619 19 6 0 -5.262377 -0.941249 0.156318 20 6 0 -4.740101 -0.422367 -2.148876 21 6 0 -3.247926 2.435173 1.424820 22 6 0 2.385731 -1.203371 2.393210 23 6 0 -5.644074 -0.769087 -1.162301 24 6 0 3.940029 -0.573321 0.493292 25 6 0 -2.930770 3.596649 -0.276164 26 6 0 5.115888 -0.571111 1.249847 27 6 0 4.002985 -0.207965 -0.854852 28 6 0 6.321954 -0.210278 0.681421 29 6 0 5.204959 0.153695 -1.433393 30 6 0 6.373602 0.155445 -0.667372 31 6 0 7.618516 0.527049 -1.258889 32 1 0 -1.530341 -1.997880 1.019781 33 1 0 -0.309780 1.097452 1.110580 34 1 0 -1.677494 0.381433 1.984432 35 1 0 -0.088053 -2.064654 -1.668708 36 1 0 -1.750480 -2.615730 -1.401885 37 1 0 -0.402020 -3.464965 -0.634791 38 1 0 -1.000096 1.231854 -1.316848 39 1 0 -2.680051 0.024160 -2.544451 40 1 0 -5.973702 -1.208746 0.922035 41 1 0 -5.077585 -0.298352 -3.166823 42 1 0 -3.619607 1.987754 2.331479 43 1 0 3.059519 -1.180712 3.232076 44 1 0 -3.047986 4.353595 -1.033125 45 1 0 5.093745 -0.861489 2.290909 46 1 0 3.092471 -0.211810 -1.435470 47 1 0 7.227144 -0.212530 1.271149 48 1 0 5.247025 0.436406 -2.475347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946633 3.356960 6.048020 2.974991 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828727 7 N 5.862493 4.479447 6.298305 2.843793 1.349808 8 N 7.011579 4.491313 5.888898 4.798318 2.184344 9 N 9.333277 12.789760 15.664033 9.440774 11.138216 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550790 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152658 7.798572 2.983035 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235067 9.913312 4.311660 5.633633 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788289 3.378343 5.783897 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038304 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603863 11.055691 5.099748 6.617431 25 C 6.978958 4.982158 6.172244 4.057858 2.082776 26 C 4.700954 8.689038 12.358840 6.455211 7.721181 27 C 4.959417 8.021449 10.977112 4.825113 6.741548 28 C 6.071266 9.956273 13.448884 7.373213 8.757746 29 C 6.274978 9.377435 12.186068 5.991775 7.904550 30 C 6.752637 10.270811 13.375269 7.178700 8.844302 31 C 8.176438 11.657222 14.625894 8.403746 10.092639 32 H 2.792563 2.406218 6.044668 3.293906 4.038596 33 H 3.253361 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433109 3.337617 2.055085 35 H 4.377382 4.998423 6.936522 2.492932 5.170398 36 H 4.823346 4.006357 5.443767 3.066994 5.113608 37 H 3.908461 4.700927 7.049416 3.819857 5.900684 38 H 5.137430 4.527601 6.320608 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905699 40 H 6.925842 2.574770 2.601552 5.816207 4.980012 41 H 8.292878 5.180893 2.586984 4.748930 5.424790 42 H 5.645769 2.961075 5.841409 4.859875 2.124633 43 H 2.445003 6.781907 11.049839 6.068064 6.570668 44 H 7.934117 5.977128 6.585542 4.657650 3.120195 45 H 4.433387 8.663251 12.603471 6.945427 7.931033 46 H 4.880079 7.400432 10.050719 3.911967 6.109785 47 H 6.772713 10.812572 14.442370 8.405234 9.648409 48 H 7.094057 9.852395 12.296668 6.157991 8.238344 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584627 10.834678 12.915990 0.000000 10 C 3.194207 2.957284 4.400518 10.307643 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547399 2.418461 3.593634 10.365610 1.543370 13 C 4.628594 3.288605 4.147157 11.729978 1.526363 14 C 2.979505 5.373905 6.881709 10.002837 2.537746 15 C 1.293521 4.919938 6.446723 8.840629 2.524482 16 C 5.496475 4.074240 4.236194 12.846159 2.558862 17 C 5.429852 3.619114 4.531083 12.087801 2.539147 18 C 1.374995 6.038764 7.785612 6.845785 4.380054 19 C 6.819448 4.964590 4.700313 14.132032 3.846636 20 C 6.765006 4.586850 4.969384 13.434563 3.828263 21 C 6.053840 2.197193 1.319030 12.396238 3.519276 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341409 5.155266 5.028913 14.374548 4.311337 24 C 2.445362 6.791875 8.700610 5.379526 5.486823 25 C 6.483726 1.320611 1.351415 11.976922 4.057462 26 C 3.731033 7.945960 9.762482 4.820352 6.766369 27 C 2.813730 6.650176 8.743819 4.823101 5.550221 28 C 4.860383 8.826931 10.732089 3.501497 7.862265 29 C 4.194769 7.676669 9.811333 3.503990 6.839504 30 C 5.050894 8.710813 10.759164 2.586587 7.899093 31 C 6.443941 9.855419 11.928194 1.159075 9.216238 32 H 3.318408 4.922221 5.907713 10.900657 2.133957 33 H 2.977118 2.711326 4.198532 9.386397 2.147920 34 H 3.942464 3.294437 3.912067 10.968088 2.193712 35 H 2.716932 5.306392 7.078378 9.185669 2.804511 36 H 4.009533 5.447976 6.769330 10.941963 2.747255 37 H 3.226818 6.382291 7.832657 10.061113 3.485011 38 H 3.768408 2.024624 4.126309 9.647539 1.926691 39 H 5.185099 3.571822 4.909208 11.367037 2.702149 40 H 7.561202 5.763773 5.176216 14.982998 4.705574 41 H 7.497358 5.199548 5.614900 13.827611 4.698394 42 H 6.355821 3.221359 2.146397 12.959733 3.911458 43 H 3.346880 7.271246 8.608509 7.731107 5.745605 44 H 7.216739 2.096394 2.142592 12.218571 4.891956 45 H 4.091827 8.317159 9.969876 5.620911 7.052498 46 H 2.428335 5.933375 8.087979 5.642346 4.774996 47 H 5.825005 9.759139 11.597093 3.479686 8.836930 48 H 4.821952 7.846547 10.046372 3.484270 7.171934 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371314 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366315 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501130 6.979106 5.285148 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150486 26 C 6.144775 6.621386 8.269688 6.568706 4.715925 27 C 5.179959 5.774584 6.983522 5.293244 4.100222 28 C 7.328222 7.754264 9.364837 7.626027 5.958055 29 C 6.537152 7.042523 8.246542 6.554577 5.481920 30 C 7.501972 7.943345 9.359970 7.624940 6.283418 31 C 8.873259 9.269063 10.655293 8.922744 7.692210 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714522 1.085801 2.893619 4.194910 2.997302 35 H 2.149651 4.146340 3.530759 1.086864 2.710147 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728849 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723181 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749425 6.231315 5.502953 43 H 4.934725 5.316919 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334587 6.779754 8.538669 6.892016 4.845435 46 H 4.519083 5.192142 6.137568 4.513493 3.686332 47 H 8.268456 8.647568 10.346991 8.606363 6.854277 48 H 6.995148 7.489888 8.494168 6.867080 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190239 6.804902 4.131264 4.812839 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870657 7.705520 1.466535 9.215921 9.074607 25 C 4.521423 4.155542 7.319567 5.120151 4.788863 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057452 7.472840 2.471646 9.349176 8.840928 28 C 10.267253 10.042523 3.769098 11.619241 11.420360 29 C 9.370691 8.632007 3.747967 10.643834 9.987391 30 C 10.402823 9.856772 4.259227 11.716536 11.226893 31 C 11.743521 11.068665 5.686718 13.041323 12.426941 32 H 2.760638 3.813395 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594585 5.440141 5.706281 34 H 2.947667 4.204134 4.614092 4.235903 5.206716 35 H 4.580977 3.791793 4.031488 5.600570 4.956735 36 H 3.415815 2.923452 5.315202 4.191099 3.782416 37 H 4.580930 4.559247 4.307638 5.533359 5.510789 38 H 3.956534 2.865157 4.874897 5.005960 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694772 7.032586 4.001135 5.209392 43 H 7.531522 8.246992 2.209022 8.875335 9.505987 44 H 5.390810 4.671949 8.060205 5.861201 5.188252 45 H 9.207637 9.455111 2.734136 10.574124 10.798566 46 H 7.291300 6.512879 2.653293 8.536355 7.867812 47 H 11.198416 11.070651 4.643283 12.560335 12.448114 48 H 9.705398 8.710557 4.612886 10.921132 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847641 2.534264 9.728018 0.000000 25 C 2.083977 7.644012 5.216024 8.073945 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189539 27 C 8.047284 3.762479 9.668253 1.398191 7.930128 28 C 9.956588 4.405713 12.120124 2.416766 10.050998 29 C 9.210091 4.942931 10.891581 2.416757 8.909725 30 C 10.106841 5.207366 12.063344 2.792941 9.928055 31 C 11.354417 6.611673 13.326124 4.220453 11.030668 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607972 3.877968 34 H 2.645235 4.380468 5.192242 5.889960 4.125361 35 H 6.308974 4.833280 5.727505 4.808717 6.486183 36 H 5.978648 5.788415 4.315967 6.336010 6.422926 37 H 6.866790 4.696291 5.918205 5.337374 7.509299 38 H 3.743989 5.581995 5.059069 5.562382 3.225334 39 H 4.678737 7.179796 3.365265 7.308237 4.239182 40 H 4.578296 8.487903 2.155553 9.943322 5.812652 41 H 5.648275 9.350621 2.135559 9.735985 5.304315 42 H 1.077201 6.800821 4.889288 8.190613 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427009 44 H 3.124390 8.493817 5.744409 8.685437 1.076893 45 H 9.011191 2.731426 11.279803 2.155349 9.531930 46 H 7.442339 4.017644 8.758562 2.137561 7.219958 47 H 10.805602 5.067551 13.111052 3.397110 10.958433 48 H 9.558795 5.880368 11.036002 3.397147 9.038798 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678148 4.915992 6.773052 6.146123 6.979691 34 H 6.899058 6.377834 8.126446 7.687754 8.479581 35 H 6.150580 4.565768 7.074603 5.743902 6.905396 36 H 7.639316 6.260904 8.677013 7.486577 8.615081 37 H 6.509498 5.482749 7.585330 6.720913 7.682284 38 H 6.873417 5.226599 7.725622 6.299105 7.480100 39 H 8.690668 6.897216 9.565422 7.963957 9.247124 40 H 11.112742 10.182984 12.338476 11.505075 12.523704 41 H 11.112527 9.370706 12.031884 10.437425 11.729573 42 H 9.166602 8.548555 10.314488 9.767855 10.593144 43 H 2.920531 4.305734 4.253359 5.305672 5.289061 44 H 9.803751 8.399750 10.562404 9.268791 10.321074 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294433 3.328527 0.000000 34 H 9.846631 2.571641 1.773962 0.000000 35 H 8.141012 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508918 4.709120 4.522771 1.771593 37 H 8.980795 2.482550 4.885742 4.825136 1.768737 38 H 8.647577 4.021465 2.527253 3.475706 3.438400 39 H 10.390671 4.256081 4.486579 4.652262 3.442169 40 H 13.875079 4.513950 6.118342 4.702633 6.487326 41 H 12.865165 5.744475 6.555640 6.209522 5.500873 42 H 11.887801 4.687310 3.638432 2.544113 6.700402 43 H 6.623419 5.160312 4.587259 5.141615 5.891200 44 H 11.334359 6.845357 4.764002 5.173198 7.096414 45 H 4.572043 6.840004 5.867598 6.891187 6.631531 46 H 4.589354 5.530705 4.446555 5.899173 3.688247 47 H 2.664816 8.941153 7.651605 8.952885 8.098471 48 H 2.666825 8.004647 6.646348 8.236603 5.947186 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023008 4.583690 2.405781 0.000000 40 H 5.021536 6.209499 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731792 2.497905 4.283761 42 H 6.214798 6.991693 4.554504 5.339771 4.212589 43 H 6.831468 5.670337 6.556955 8.231807 9.323956 44 H 7.098662 8.263757 3.744278 4.600379 6.581953 45 H 7.972296 6.748425 7.384639 9.197662 11.157185 46 H 5.406860 4.841030 4.341353 5.882817 9.420574 47 H 9.670481 8.509705 8.744796 10.619197 13.242986 48 H 7.709276 7.107746 6.403232 7.938089 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505684 4.152652 9.280200 0.000000 45 H 11.556813 9.167460 2.264017 10.224192 0.000000 46 H 8.351940 8.004997 4.767163 7.662247 4.279378 47 H 13.080876 11.118344 4.706561 11.477695 2.452030 48 H 10.373793 10.204383 6.322574 9.286096 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340199867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941840260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2280 1063. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003358 -0.000002018 2 9 0.000000129 -0.000003734 -0.000001357 3 9 0.000000474 -0.000000404 -0.000001857 4 8 -0.000000055 0.000001420 0.000000492 5 7 -0.000000618 -0.000001886 0.000002547 6 7 0.000000325 0.000000207 -0.000001199 7 7 -0.000001132 -0.000000089 0.000003762 8 7 -0.000001390 -0.000002355 0.000004549 9 7 -0.000000093 0.000005563 0.000002173 10 6 0.000000076 -0.000000360 -0.000000278 11 6 0.000000534 -0.000000687 -0.000002152 12 6 -0.000000427 -0.000002025 0.000001174 13 6 0.000000218 -0.000000370 -0.000000827 14 6 0.000000936 0.000001063 -0.000003421 15 6 0.000000290 -0.000001075 -0.000001702 16 6 0.000000228 -0.000002057 -0.000001353 17 6 0.000000124 0.000001300 -0.000000586 18 6 0.000000277 -0.000000514 -0.000000813 19 6 0.000000157 -0.000002122 -0.000001691 20 6 0.000000413 0.000001310 -0.000000850 21 6 -0.000001225 -0.000003095 0.000003354 22 6 0.000000160 -0.000002563 -0.000001361 23 6 0.000000365 -0.000000357 -0.000001666 24 6 0.000000123 0.000000697 -0.000000249 25 6 -0.000001145 -0.000000842 0.000004938 26 6 -0.000000043 0.000000118 -0.000000153 27 6 0.000000128 0.000002559 0.000000329 28 6 -0.000000051 0.000001290 0.000000565 29 6 0.000000008 0.000003871 0.000000878 30 6 0.000000027 0.000003241 0.000001009 31 6 -0.000000187 0.000004454 0.000001719 32 1 0.000000571 -0.000002001 -0.000002790 33 1 -0.000000554 -0.000001665 0.000001658 34 1 -0.000000394 -0.000003379 0.000000547 35 1 0.000000868 0.000002314 -0.000002756 36 1 0.000001040 0.000001336 -0.000003693 37 1 0.000001271 0.000000745 -0.000004749 38 1 -0.000000327 0.000001487 0.000001805 39 1 0.000000193 0.000002587 -0.000000045 40 1 0.000000289 -0.000003441 -0.000002117 41 1 0.000000392 0.000002614 -0.000000748 42 1 -0.000001001 -0.000004609 0.000002638 43 1 0.000000037 -0.000003455 -0.000001206 44 1 -0.000001508 0.000000335 0.000005985 45 1 0.000000044 -0.000001364 -0.000000542 46 1 0.000000198 0.000003125 0.000000163 47 1 -0.000000090 0.000000822 0.000000594 48 1 0.000000066 0.000005349 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005985 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000035 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -7.14D-11 DEPred=-5.06D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00132 0.00243 0.00376 0.00445 0.00591 Eigenvalues --- 0.00794 0.00909 0.01122 0.01428 0.01591 Eigenvalues --- 0.01819 0.01856 0.01931 0.02106 0.02120 Eigenvalues --- 0.02180 0.02186 0.02196 0.02215 0.02229 Eigenvalues --- 0.02237 0.02243 0.02255 0.02274 0.02280 Eigenvalues --- 0.02291 0.02314 0.02319 0.02331 0.02394 Eigenvalues --- 0.02534 0.02571 0.02983 0.03364 0.04039 Eigenvalues --- 0.04823 0.05012 0.05162 0.05502 0.05663 Eigenvalues --- 0.05762 0.05893 0.06073 0.06555 0.06949 Eigenvalues --- 0.07435 0.07849 0.08183 0.09279 0.12711 Eigenvalues --- 0.14809 0.15480 0.15752 0.15977 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16039 0.16085 0.16176 0.16848 0.17392 Eigenvalues --- 0.18393 0.18732 0.20575 0.21865 0.22234 Eigenvalues --- 0.22414 0.23103 0.23265 0.23798 0.23973 Eigenvalues --- 0.24606 0.24706 0.24827 0.24994 0.25192 Eigenvalues --- 0.25216 0.25732 0.26257 0.26635 0.27196 Eigenvalues --- 0.28165 0.29004 0.29802 0.30530 0.31602 Eigenvalues --- 0.32638 0.33075 0.33385 0.34588 0.34956 Eigenvalues --- 0.34993 0.35010 0.35267 0.35391 0.35880 Eigenvalues --- 0.35931 0.35953 0.35999 0.36050 0.36081 Eigenvalues --- 0.36169 0.36208 0.36375 0.36528 0.36627 Eigenvalues --- 0.37595 0.39986 0.41399 0.42318 0.42916 Eigenvalues --- 0.43374 0.43987 0.45004 0.46078 0.46777 Eigenvalues --- 0.46925 0.47293 0.47781 0.48066 0.48275 Eigenvalues --- 0.48603 0.49369 0.49832 0.52492 0.53604 Eigenvalues --- 0.53801 0.54559 0.56047 0.58723 0.61437 Eigenvalues --- 0.65292 0.68634 1.29047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.68098008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74495 0.25505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 -0.00000 0.00000 0.00000 -3.13721 D102 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.520784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733180 -1.597350 2.605469 2 9 0 -3.552188 -0.914072 1.745990 3 9 0 -6.931279 -0.946153 -1.482571 4 8 0 -0.781814 0.289158 -1.229438 5 7 0 -2.155313 1.985557 0.792023 6 7 0 1.555543 -1.055269 0.244778 7 7 0 -1.943804 2.720311 -0.320354 8 7 0 -3.759588 3.467984 0.783471 9 7 0 8.629790 0.828605 -1.738303 10 6 0 -1.498918 -0.196729 -0.124178 11 6 0 -0.868848 -1.561540 0.269901 12 6 0 -1.356852 0.807931 1.038778 13 6 0 -2.968063 -0.400398 -0.484618 14 6 0 -0.773313 -2.487960 -0.938985 15 6 0 0.484336 -1.383585 0.891247 16 6 0 -3.928507 -0.752141 0.455813 17 6 0 -3.410417 -0.241555 -1.794935 18 6 0 2.646536 -0.947044 1.074616 19 6 0 -5.262378 -0.941242 0.156324 20 6 0 -4.740107 -0.422365 -2.148872 21 6 0 -3.247912 2.435176 1.424826 22 6 0 2.385728 -1.203386 2.393205 23 6 0 -5.644078 -0.769081 -1.162293 24 6 0 3.940027 -0.573323 0.493292 25 6 0 -2.930764 3.596649 -0.276160 26 6 0 5.115880 -0.571086 1.249856 27 6 0 4.002988 -0.207989 -0.854857 28 6 0 6.321946 -0.210249 0.681433 29 6 0 5.204963 0.153676 -1.433396 30 6 0 6.373601 0.155452 -0.667367 31 6 0 7.618514 0.527062 -1.258881 32 1 0 -1.530343 -1.997886 1.019772 33 1 0 -0.309773 1.097446 1.110572 34 1 0 -1.677485 0.381430 1.984429 35 1 0 -0.088055 -2.064654 -1.668717 36 1 0 -1.750483 -2.615729 -1.401895 37 1 0 -0.402024 -3.464967 -0.634803 38 1 0 -1.000097 1.231851 -1.316853 39 1 0 -2.680057 0.024156 -2.544453 40 1 0 -5.973702 -1.208735 0.922044 41 1 0 -5.077593 -0.298351 -3.166819 42 1 0 -3.619590 1.987758 2.331488 43 1 0 3.059516 -1.180734 3.232071 44 1 0 -3.047982 4.353596 -1.033121 45 1 0 5.093733 -0.861445 2.290923 46 1 0 3.092479 -0.211852 -1.435482 47 1 0 7.227132 -0.212480 1.271167 48 1 0 5.247033 0.436371 -2.475355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710917 4.673638 0.000000 4 O 4.534384 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974992 0.000000 6 N 2.557928 5.325645 8.661512 3.073114 4.828722 7 N 5.862498 4.479444 6.298303 2.843793 1.349808 8 N 7.011580 4.491310 5.888903 4.798320 2.184345 9 N 9.333277 12.789754 15.664037 9.440775 11.138202 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340579 2.383418 3.809134 12 C 3.550793 2.878358 6.364610 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172333 6.371280 2.792279 4.991860 15 C 1.745330 4.152657 7.798571 2.983037 4.281204 16 C 5.202570 1.353659 3.579331 3.718341 3.279062 17 C 6.194444 3.607011 3.604234 2.740620 3.636986 18 C 2.535220 6.235063 9.913312 4.311664 5.633628 19 C 6.509648 2.335064 2.339067 4.848678 4.315567 20 C 7.344469 4.101569 2.349372 4.125495 4.596532 21 C 5.788289 3.378341 5.783903 4.210957 1.340288 22 C 1.712068 5.980087 10.094278 5.038309 5.775309 23 C 7.453288 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603857 11.055692 5.099750 6.617422 25 C 6.978962 4.982154 6.172245 4.057860 2.082776 26 C 4.700953 8.689027 12.358838 6.455208 7.721158 27 C 4.959418 8.021449 10.977118 4.825121 6.741552 28 C 6.071266 9.956263 13.448883 7.373211 8.757723 29 C 6.274979 9.377434 12.186074 5.991781 7.904551 30 C 6.752637 10.270806 13.375273 7.178701 8.844290 31 C 8.176438 11.657217 14.625898 8.403747 10.092626 32 H 2.792562 2.406221 6.044665 3.293906 4.038598 33 H 3.253367 3.868232 7.398989 2.520277 2.072735 34 H 3.180027 2.291220 6.433111 3.337617 2.055085 35 H 4.377381 4.998427 6.936527 2.492930 5.170397 36 H 4.823344 4.006365 5.443771 3.066990 5.113609 37 H 3.908458 4.700933 7.049419 3.819855 5.900684 38 H 5.137436 4.527600 6.320608 0.971575 2.519912 39 H 6.387579 4.477586 4.487982 2.324396 3.905703 40 H 6.925837 2.574771 2.601552 5.816207 4.980011 41 H 8.292876 5.180893 2.586984 4.748930 5.424794 42 H 5.645766 2.961076 5.841418 4.859878 2.124633 43 H 2.445002 6.781901 11.049836 6.068069 6.570668 44 H 7.934122 5.977123 6.585540 4.657651 3.120195 45 H 4.433386 8.663237 12.603466 6.945421 7.931001 46 H 4.880080 7.400438 10.050729 3.911983 6.109804 47 H 6.772713 10.812559 14.442367 8.405229 9.648379 48 H 7.094058 9.852398 12.296678 6.158001 8.238353 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000045 2.252669 0.000000 9 N 7.584627 10.834667 12.915973 0.000000 10 C 3.194206 2.957284 4.400519 10.307640 0.000000 11 C 2.476815 4.454007 5.823765 9.998490 1.554026 12 C 3.547392 2.418461 3.593634 10.365598 1.543370 13 C 4.628594 3.288604 4.147161 11.729977 1.526363 14 C 2.979507 5.373903 6.881712 10.002843 2.537746 15 C 1.293521 4.919939 6.446722 8.840630 2.524483 16 C 5.496474 4.074237 4.236194 12.846157 2.558862 17 C 5.429854 3.619115 4.531090 12.087805 2.539147 18 C 1.374995 6.038763 7.785606 6.845785 4.380053 19 C 6.819448 4.964587 4.700315 14.132032 3.846636 20 C 6.765007 4.586850 4.969392 13.434569 3.828263 21 C 6.053834 2.197193 1.319030 12.396220 3.519278 22 C 2.308005 6.442333 7.885294 7.758006 4.737199 23 C 7.341410 5.155264 5.028918 14.374551 4.311337 24 C 2.445362 6.791871 8.700600 5.379526 5.486822 25 C 6.483724 1.320611 1.351415 11.976909 4.057462 26 C 3.731034 7.945942 9.762455 4.820352 6.766363 27 C 2.813729 6.650185 8.743826 4.823101 5.550225 28 C 4.860384 8.826912 10.732062 3.501497 7.862259 29 C 4.194768 7.676675 9.811336 3.503990 6.839507 30 C 5.050894 8.710805 10.759150 2.586587 7.899091 31 C 6.443941 9.855410 11.928178 1.159075 9.216235 32 H 3.318409 4.922222 5.907715 10.900658 2.133957 33 H 2.977110 2.711327 4.198532 9.386381 2.147920 34 H 3.942456 3.294437 3.912067 10.968073 2.193713 35 H 2.716934 5.306390 7.078380 9.185675 2.804511 36 H 4.009535 5.447975 6.769335 10.941969 2.747255 37 H 3.226821 6.382290 7.832659 10.061121 3.485010 38 H 3.768409 2.024625 4.126311 9.647536 1.926691 39 H 5.185101 3.571825 4.909217 11.367043 2.702149 40 H 7.561202 5.763770 5.176215 14.982997 4.705574 41 H 7.497360 5.199550 5.614909 13.827619 4.698394 42 H 6.355814 3.221359 2.146398 12.959712 3.911461 43 H 3.346879 7.271251 8.608508 7.731108 5.745607 44 H 7.216737 2.096394 2.142592 12.218560 4.891956 45 H 4.091829 8.317131 9.969837 5.620911 7.052489 46 H 2.428332 5.933400 8.088002 5.642346 4.775006 47 H 5.825006 9.759112 11.597055 3.479687 8.836922 48 H 4.821951 7.846562 10.046385 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861837 4.479008 17 C 3.530649 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371308 5.852670 4.257273 2.213436 19 C 4.438556 4.369378 2.442786 4.872756 5.810379 20 C 4.704767 4.808446 2.431123 4.633138 6.120545 21 C 4.792446 2.524494 3.429982 5.995708 5.366313 22 C 3.902430 4.459459 6.131047 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169987 6.492465 24 C 4.914443 5.501122 6.979105 5.285151 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621367 8.269684 6.568715 4.715925 27 C 5.179959 5.774585 6.983527 5.293241 4.100222 28 C 7.328224 7.754246 9.364833 7.626036 5.958056 29 C 6.537152 7.042521 8.246546 6.554575 5.481920 30 C 7.501973 7.943334 9.359970 7.624944 6.283418 31 C 8.873260 9.269052 10.655293 8.922749 7.692211 32 H 1.090999 2.811239 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614235 34 H 2.714522 1.085801 2.893620 4.194910 2.997298 35 H 2.149651 4.146338 3.530762 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728849 38 H 3.215284 2.419914 2.688818 3.745825 3.730919 39 H 3.703445 3.899323 2.122760 3.538916 4.878437 40 H 5.158420 5.039432 3.415549 5.669558 6.460478 41 H 5.578551 5.723183 3.413902 5.318313 6.969985 42 H 4.941077 2.860607 3.749431 6.231319 5.502950 43 H 4.934725 5.316919 7.124213 5.813529 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334590 6.779729 8.538661 6.892030 4.845437 46 H 4.519082 5.192154 6.137578 4.513482 3.686331 47 H 8.268457 8.647544 10.346985 8.606375 6.854278 48 H 6.995147 7.489892 8.494175 6.867074 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739341 0.000000 19 C 1.380096 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190246 6.804894 4.131267 4.812847 22 C 6.620172 7.215327 1.368360 7.972822 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870655 7.705522 1.466535 9.215919 9.074609 25 C 4.521421 4.155545 7.319564 5.120149 4.788867 26 C 9.080982 9.059640 2.503940 10.442273 10.426598 27 C 8.057455 7.472847 2.471646 9.349180 8.840935 28 C 10.267247 10.042523 3.769098 11.619237 11.420360 29 C 9.370693 8.632015 3.747967 10.643837 9.987399 30 C 10.402821 9.856775 4.259227 11.716536 11.226897 31 C 11.743519 11.068669 5.686718 13.041323 12.426947 32 H 2.760638 3.813391 4.307388 3.973679 4.777568 33 H 4.116421 4.455209 3.594578 5.440141 5.706282 34 H 2.947668 4.204135 4.614083 4.235904 5.206717 35 H 4.580982 3.791795 4.031490 5.600576 4.956737 36 H 3.415821 2.923451 5.315203 4.191106 3.782416 37 H 4.580934 4.559246 4.307640 5.533364 5.510789 38 H 3.956534 2.865158 4.874899 5.005959 4.173291 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334761 4.694780 7.032576 4.001141 5.209402 43 H 7.531519 8.246992 2.209022 8.875331 9.505987 44 H 5.390807 4.671951 8.060203 5.861197 5.188254 45 H 9.207627 9.455108 2.734137 10.574115 10.798563 46 H 7.291308 6.512891 2.653293 8.536363 7.867823 47 H 11.198408 11.070649 4.643283 12.560328 12.448113 48 H 9.705403 8.710568 4.612886 10.921139 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764668 8.792496 0.000000 24 C 7.847630 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216024 8.073939 0.000000 26 C 8.889390 3.026678 11.028797 1.398222 9.189517 27 C 8.047288 3.762480 9.668259 1.398191 7.930137 28 C 9.956561 4.405712 12.120122 2.416766 10.050975 29 C 9.210091 4.942932 10.891587 2.416757 8.909731 30 C 10.106826 5.207367 12.063346 2.792942 9.928045 31 C 11.354400 6.611674 13.326127 4.220453 11.030656 32 H 4.771388 4.225301 4.816034 5.677280 5.910959 33 H 3.243600 3.768913 6.091359 4.607961 3.877968 34 H 2.645235 4.380462 5.192244 5.889948 4.125361 35 H 6.308976 4.833280 5.727510 4.808720 6.486182 36 H 5.978653 5.788414 4.315971 6.336012 6.422927 37 H 6.866793 4.696291 5.918208 5.337378 7.509300 38 H 3.743991 5.582000 5.059069 5.562383 3.225335 39 H 4.678744 7.179798 3.365265 7.308241 4.239187 40 H 4.578298 8.487899 2.155553 9.943319 5.812649 41 H 5.648283 9.350621 2.135559 9.735989 5.304320 42 H 1.077201 6.800813 4.889297 8.190598 3.140515 43 H 7.491635 1.076197 9.758712 2.940266 8.427012 44 H 3.124390 8.493820 5.744407 8.685433 1.076893 45 H 9.011153 2.731423 11.279797 2.155349 9.531897 46 H 7.442358 4.017646 8.758572 2.137561 7.219984 47 H 10.805566 5.067549 13.111049 3.397111 10.958401 48 H 9.558804 5.880369 11.036012 3.397147 9.038815 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110297 8.060308 7.484090 8.363948 33 H 5.678126 4.915992 6.773029 6.146119 6.979677 34 H 6.899036 6.377832 8.126425 7.687749 8.479568 35 H 6.150590 4.565765 7.074612 5.743901 6.905401 36 H 7.639325 6.260902 8.677021 7.486575 8.615086 37 H 6.509512 5.482743 7.585344 6.720910 7.682290 38 H 6.873409 5.226609 7.725614 6.299112 7.480099 39 H 8.690669 6.897225 9.565424 7.963966 9.247130 40 H 11.112736 10.182987 12.338470 11.505077 12.523702 41 H 11.112529 9.370714 12.031887 10.437434 11.729579 42 H 9.166572 8.548555 10.314458 9.767852 10.593126 43 H 2.920528 4.305736 4.253358 5.305674 5.289061 44 H 9.803730 8.399763 10.562383 9.268800 10.321066 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294418 3.328530 0.000000 34 H 9.846617 2.571644 1.773962 0.000000 35 H 8.141018 3.051660 4.215742 4.674942 0.000000 36 H 9.883101 2.508917 4.709119 4.522774 1.771593 37 H 8.980802 2.482550 4.885740 4.825137 1.768737 38 H 8.647575 4.021465 2.527252 3.475706 3.438397 39 H 10.390677 4.256077 4.486580 4.652264 3.442167 40 H 13.875077 4.513950 6.118342 4.702634 6.487332 41 H 12.865173 5.744470 6.555641 6.209524 5.500875 42 H 11.887782 4.687313 3.638431 2.544113 6.700404 43 H 6.623419 5.160311 4.587262 5.141610 5.891200 44 H 11.334350 6.845357 4.764003 5.173198 7.096413 45 H 4.572043 6.840008 5.867568 6.891159 6.631545 46 H 4.589354 5.530703 4.446568 5.899181 3.688234 47 H 2.664816 8.941155 7.651577 8.952859 8.098483 48 H 2.666825 8.004646 6.646351 8.236604 5.947181 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920993 4.783616 0.000000 39 H 3.023002 4.583686 2.405783 0.000000 40 H 5.021544 6.209505 5.975439 4.938088 0.000000 41 H 4.422087 6.188659 4.731793 2.497905 4.283760 42 H 6.214805 6.991697 4.554506 5.339780 4.212594 43 H 6.831467 5.670335 6.556961 8.231810 9.323950 44 H 7.098661 8.263757 3.744279 4.600384 6.581948 45 H 7.972309 6.748447 7.384626 9.197660 11.157175 46 H 5.406850 4.841012 4.341375 5.882830 9.420581 47 H 9.670493 8.509725 8.744784 10.619197 13.242977 48 H 7.709271 7.107737 6.403245 7.938101 11.838648 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389270 7.447204 0.000000 44 H 5.505688 4.152652 9.280206 0.000000 45 H 11.556811 9.167420 2.264011 10.224160 0.000000 46 H 8.351952 8.005012 4.767166 7.662276 4.279378 47 H 13.080878 11.118305 4.706558 11.477664 2.452030 48 H 10.373806 10.204388 6.322576 9.286117 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340331949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941972400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2803 2620. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000003417 -0.000001996 2 9 0.000000104 -0.000003716 -0.000001572 3 9 0.000000435 -0.000000401 -0.000001899 4 8 -0.000000003 0.000001473 0.000000457 5 7 -0.000000929 -0.000001839 0.000002854 6 7 0.000000251 0.000000229 -0.000001184 7 7 -0.000000901 -0.000000352 0.000003779 8 7 -0.000001334 -0.000002524 0.000004758 9 7 -0.000000200 0.000005509 0.000002235 10 6 0.000000007 -0.000000354 -0.000000191 11 6 0.000000477 -0.000000717 -0.000002094 12 6 -0.000000454 -0.000001912 0.000001160 13 6 0.000000113 -0.000000422 -0.000000642 14 6 0.000000953 0.000001034 -0.000003427 15 6 0.000000431 -0.000001052 -0.000001768 16 6 0.000000118 -0.000002054 -0.000001323 17 6 0.000000287 0.000001312 -0.000000493 18 6 0.000000099 -0.000000632 -0.000000975 19 6 0.000000352 -0.000002096 -0.000001722 20 6 0.000000268 0.000001312 -0.000000952 21 6 -0.000001034 -0.000003270 0.000003132 22 6 0.000000106 -0.000002465 -0.000001173 23 6 0.000000376 -0.000000422 -0.000001367 24 6 0.000000137 0.000000733 -0.000000260 25 6 -0.000001352 -0.000000590 0.000004867 26 6 0.000000173 0.000000099 -0.000000093 27 6 0.000000148 0.000002666 0.000000172 28 6 -0.000000021 0.000001348 0.000000368 29 6 0.000000203 0.000003889 0.000000981 30 6 -0.000000003 0.000003228 0.000001034 31 6 -0.000000240 0.000004452 0.000001708 32 1 0.000000594 -0.000001984 -0.000002812 33 1 -0.000000540 -0.000001689 0.000001665 34 1 -0.000000374 -0.000003361 0.000000472 35 1 0.000000863 0.000002300 -0.000002748 36 1 0.000001041 0.000001341 -0.000003692 37 1 0.000001262 0.000000742 -0.000004749 38 1 -0.000000338 0.000001516 0.000001759 39 1 0.000000240 0.000002632 -0.000000113 40 1 0.000000329 -0.000003432 -0.000002180 41 1 0.000000378 0.000002632 -0.000000822 42 1 -0.000000968 -0.000004527 0.000002503 43 1 0.000000073 -0.000003440 -0.000001165 44 1 -0.000001490 0.000000393 0.000005921 45 1 0.000000025 -0.000001411 -0.000000515 46 1 0.000000164 0.000003116 0.000000178 47 1 -0.000000131 0.000000788 0.000000589 48 1 0.000000037 0.000005338 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001942 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 0.000000036 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -2.00D-11 DEPred=-7.52D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00149 0.00225 0.00377 0.00441 0.00581 Eigenvalues --- 0.00794 0.00914 0.01098 0.01440 0.01592 Eigenvalues --- 0.01824 0.01860 0.01930 0.02107 0.02120 Eigenvalues --- 0.02180 0.02185 0.02198 0.02215 0.02231 Eigenvalues --- 0.02237 0.02242 0.02255 0.02269 0.02280 Eigenvalues --- 0.02291 0.02314 0.02319 0.02331 0.02397 Eigenvalues --- 0.02537 0.02603 0.02971 0.03360 0.04043 Eigenvalues --- 0.04820 0.04982 0.05157 0.05502 0.05663 Eigenvalues --- 0.05763 0.05894 0.06066 0.06504 0.06961 Eigenvalues --- 0.07436 0.07841 0.08192 0.09276 0.12728 Eigenvalues --- 0.14889 0.15466 0.15756 0.15976 0.15985 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16016 Eigenvalues --- 0.16043 0.16088 0.16182 0.16850 0.17431 Eigenvalues --- 0.18397 0.18758 0.20402 0.21881 0.22244 Eigenvalues --- 0.22439 0.23042 0.23296 0.23811 0.23971 Eigenvalues --- 0.24617 0.24704 0.24830 0.24998 0.25193 Eigenvalues --- 0.25230 0.25729 0.26270 0.26569 0.27169 Eigenvalues --- 0.28228 0.29062 0.29803 0.30479 0.31623 Eigenvalues --- 0.32702 0.33112 0.33358 0.34554 0.34951 Eigenvalues --- 0.34989 0.35012 0.35269 0.35357 0.35879 Eigenvalues --- 0.35930 0.35957 0.36013 0.36053 0.36079 Eigenvalues --- 0.36168 0.36217 0.36416 0.36532 0.36625 Eigenvalues --- 0.37622 0.39996 0.41376 0.42339 0.42916 Eigenvalues --- 0.43381 0.44185 0.45069 0.46064 0.46653 Eigenvalues --- 0.46875 0.47280 0.47777 0.48036 0.48277 Eigenvalues --- 0.48673 0.49374 0.49742 0.52489 0.53581 Eigenvalues --- 0.53768 0.54649 0.55883 0.58623 0.61401 Eigenvalues --- 0.65383 0.68554 1.29012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.35915745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49410793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86812 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00000 0.00000 1.33325 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01678 D11 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-3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03078 0.00000 0.00000 0.00001 0.00001 -3.03077 D90 0.11121 0.00000 0.00000 0.00001 0.00001 0.11121 D91 0.11731 0.00000 0.00000 0.00001 0.00001 0.11732 D92 -3.02389 -0.00000 0.00000 0.00001 0.00001 -3.02388 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.378831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597314 2.605479 2 9 0 -3.552196 -0.914093 1.745983 3 9 0 -6.931268 -0.946171 -1.482597 4 8 0 -0.781811 0.289177 -1.229420 5 7 0 -2.155335 1.985559 0.792036 6 7 0 1.555548 -1.055261 0.244781 7 7 0 -1.943815 2.720322 -0.320333 8 7 0 -3.759622 3.467972 0.783469 9 7 0 8.629803 0.828554 -1.738326 10 6 0 -1.498920 -0.196719 -0.124166 11 6 0 -0.868843 -1.561528 0.269911 12 6 0 -1.356870 0.807936 1.038795 13 6 0 -2.968061 -0.400397 -0.484618 14 6 0 -0.773305 -2.487946 -0.938977 15 6 0 0.484341 -1.383567 0.891254 16 6 0 -3.928509 -0.752154 0.455806 17 6 0 -3.410409 -0.241543 -1.794936 18 6 0 2.646542 -0.947030 1.074618 19 6 0 -5.262376 -0.941263 0.156307 20 6 0 -4.740096 -0.422359 -2.148881 21 6 0 -3.247949 2.435163 1.424825 22 6 0 2.385734 -1.203356 2.393210 23 6 0 -5.644070 -0.769092 -1.162311 24 6 0 3.940034 -0.573321 0.493288 25 6 0 -2.930783 3.596652 -0.276148 26 6 0 5.115889 -0.571090 1.249849 27 6 0 4.002995 -0.207994 -0.854863 28 6 0 6.321957 -0.210266 0.681421 29 6 0 5.204970 0.153657 -1.433406 30 6 0 6.373610 0.155428 -0.667381 31 6 0 7.618525 0.527023 -1.258900 32 1 0 -1.530335 -1.997878 1.019782 33 1 0 -0.309793 1.097457 1.110599 34 1 0 -1.677510 0.381430 1.984441 35 1 0 -0.088052 -2.064635 -1.668710 36 1 0 -1.750475 -2.615721 -1.401885 37 1 0 -0.402010 -3.464951 -0.634798 38 1 0 -1.000096 1.231870 -1.316830 39 1 0 -2.680047 0.024181 -2.544446 40 1 0 -5.973702 -1.208769 0.922020 41 1 0 -5.077578 -0.298338 -3.166828 42 1 0 -3.619636 1.987736 2.331477 43 1 0 3.059522 -1.180696 3.232076 44 1 0 -3.047995 4.353603 -1.033105 45 1 0 5.093743 -0.861444 2.290918 46 1 0 3.092484 -0.211853 -1.435485 47 1 0 7.227145 -0.212502 1.271153 48 1 0 5.247040 0.436347 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946626 3.356966 6.048019 2.974989 0.000000 6 N 2.557928 5.325653 8.661512 3.073114 4.828739 7 N 5.862481 4.479456 6.298311 2.843792 1.349808 8 N 7.011574 4.491320 5.888892 4.798314 2.184344 9 N 9.333277 12.789775 15.664035 9.440784 11.138249 10 C 3.794064 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130230 6.340579 2.383418 3.809134 12 C 3.550783 2.878360 6.364608 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825447 14 C 3.952962 4.172320 6.371272 2.792283 4.991859 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202574 1.353659 3.579331 3.718341 3.279066 17 C 6.194444 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913314 4.311659 5.633644 19 C 6.509655 2.335064 2.339067 4.848679 4.315570 20 C 7.344472 4.101569 2.349372 4.125495 4.596526 21 C 5.788285 3.378347 5.783889 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038298 5.775313 23 C 7.453293 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055693 5.099750 6.617449 25 C 6.978948 4.982167 6.172248 4.057856 2.082776 26 C 4.700954 8.689045 12.358841 6.455208 7.721188 27 C 4.959418 8.021463 10.977115 4.825126 6.741585 28 C 6.071266 9.956282 13.448885 7.373214 8.757760 29 C 6.274979 9.377450 12.186071 5.991789 7.904590 30 C 6.752638 10.270824 13.375272 7.178707 8.844330 31 C 8.176438 11.657236 14.625896 8.403755 10.092671 32 H 2.792564 2.406216 6.044672 3.293906 4.038597 33 H 3.253346 3.868233 7.398988 2.520279 2.072735 34 H 3.180027 2.291220 6.433106 3.337617 2.055085 35 H 4.377386 4.998416 6.936513 2.492932 5.170397 36 H 4.823348 4.006346 5.443760 3.067000 5.113607 37 H 3.908469 4.700922 7.049414 3.819857 5.900684 38 H 5.137418 4.527604 6.320613 0.971575 2.519909 39 H 6.387576 4.477586 4.487982 2.324396 3.905694 40 H 6.925846 2.574770 2.601553 5.816208 4.980016 41 H 8.292879 5.180893 2.586984 4.748930 5.424786 42 H 5.645770 2.961076 5.841394 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068057 6.570669 44 H 7.934106 5.977138 6.585549 4.657648 3.120195 45 H 4.433386 8.663254 12.603471 6.945419 7.931027 46 H 4.880080 7.400449 10.050724 3.911989 6.109834 47 H 6.772713 10.812579 14.442370 8.405232 9.648417 48 H 7.094058 9.852413 12.296672 6.158011 8.238394 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834708 12.916031 0.000000 10 C 3.194212 2.957286 4.400516 10.307655 0.000000 11 C 2.476814 4.454009 5.823763 9.998490 1.554026 12 C 3.547412 2.418461 3.593634 10.365639 1.543369 13 C 4.628597 3.288610 4.147154 11.729986 1.526363 14 C 2.979501 5.373906 6.881705 10.002829 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524482 16 C 5.496479 4.074247 4.236195 12.846169 2.558862 17 C 5.429853 3.619116 4.531073 12.087805 2.539147 18 C 1.374995 6.038769 7.785624 6.845785 4.380057 19 C 6.819451 4.964599 4.700314 14.132040 3.846636 20 C 6.765006 4.586853 4.969374 13.434565 3.828263 21 C 6.053854 2.197193 1.319030 12.396278 3.519273 22 C 2.308005 6.442325 7.885301 7.758006 4.737197 23 C 7.341410 5.155272 5.028908 14.374552 4.311337 24 C 2.445362 6.791888 8.700630 5.379526 5.486830 25 C 6.483735 1.320611 1.351415 11.976956 4.057462 26 C 3.731034 7.945960 9.762491 4.820351 6.766371 27 C 2.813729 6.650210 8.743860 4.823101 5.550235 28 C 4.860383 8.826938 10.732106 3.501497 7.862269 29 C 4.194768 7.676707 9.811378 3.503989 6.839519 30 C 5.050894 8.710837 10.759197 2.586587 7.899103 31 C 6.443941 9.855446 11.928231 1.159075 9.216249 32 H 3.318408 4.922223 5.907713 10.900656 2.133958 33 H 2.977135 2.711325 4.198533 9.386430 2.147920 34 H 3.942481 3.294437 3.912067 10.968118 2.193712 35 H 2.716930 5.306391 7.078372 9.185662 2.804509 36 H 4.009531 5.447980 6.769325 10.941956 2.747256 37 H 3.226809 6.382292 7.832654 10.061094 3.485010 38 H 3.768410 2.024623 4.126305 9.647554 1.926692 39 H 5.185098 3.571820 4.909196 11.367039 2.702149 40 H 7.561205 5.763783 5.176220 14.983007 4.705574 41 H 7.497357 5.199550 5.614887 13.827610 4.698394 42 H 6.355837 3.221359 2.146397 12.959775 3.911454 43 H 3.346880 7.271239 8.608514 7.731107 5.745604 44 H 7.216745 2.096394 2.142592 12.218604 4.891957 45 H 4.091829 8.317144 9.969870 5.620910 7.052496 46 H 2.428333 5.933424 8.088030 5.642346 4.775016 47 H 5.825006 9.759138 11.597102 3.479686 8.836932 48 H 4.821951 7.846599 10.046429 3.484270 7.171952 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530652 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429972 5.995701 5.366320 22 C 3.902430 4.459463 6.131049 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501148 6.979110 5.285143 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144776 6.621394 8.269690 6.568707 4.715925 27 C 5.179959 5.774617 6.983532 5.293231 4.100222 28 C 7.328223 7.754278 9.364840 7.626025 5.958055 29 C 6.537152 7.042557 8.246552 6.554564 5.481920 30 C 7.501972 7.943370 9.359977 7.624932 6.283418 31 C 8.873259 9.269090 10.655301 8.922735 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155806 2.614238 34 H 2.714524 1.085801 2.893618 4.194911 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710148 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745830 3.730912 39 H 3.703449 3.899319 2.122760 3.538923 4.878436 40 H 5.158418 5.039432 3.415549 5.669545 6.460482 41 H 5.578555 5.723179 3.413903 5.318314 6.969985 42 H 4.941073 2.860607 3.749416 6.231308 5.502959 43 H 4.934725 5.316921 7.124215 5.813532 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006831 45 H 6.334589 6.779752 8.538668 6.892023 4.845436 46 H 4.519083 5.192184 6.137582 4.513474 3.686331 47 H 8.268457 8.647577 10.346993 8.606365 6.854277 48 H 6.995147 7.489929 8.494181 6.867062 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190228 6.804917 4.131260 4.812828 22 C 6.620179 7.215325 1.368360 7.972830 8.486342 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705521 1.466535 9.215926 9.074607 25 C 4.521430 4.155539 7.319574 5.120158 4.788862 26 C 9.080993 9.059640 2.503940 10.442282 10.426597 27 C 8.057463 7.472845 2.471646 9.349184 8.840931 28 C 10.267258 10.042523 3.769098 11.619246 11.420359 29 C 9.370702 8.632013 3.747967 10.643843 9.987394 30 C 10.402832 9.856774 4.259227 11.716543 11.226894 31 C 11.743530 11.068669 5.686718 13.041331 12.426943 32 H 2.760640 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594598 5.440141 5.706280 34 H 2.947666 4.204131 4.614109 4.235901 5.206713 35 H 4.580969 3.791787 4.031488 5.600561 4.956727 36 H 3.415805 2.923454 5.315200 4.191088 3.782415 37 H 4.580926 4.559248 4.307632 5.533355 5.510790 38 H 3.956538 2.865160 4.874895 5.005964 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334749 4.694757 7.032605 4.001124 5.209376 43 H 7.531527 8.246991 2.209022 8.875340 9.505988 44 H 5.390818 4.671948 8.060208 5.861211 5.188254 45 H 9.207638 9.455108 2.734137 10.574126 10.798564 46 H 7.291313 6.512888 2.653293 8.536365 7.867818 47 H 11.198420 11.070650 4.643283 12.560338 12.448113 48 H 9.705411 8.710566 4.612886 10.921143 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764654 8.792501 0.000000 24 C 7.847664 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216027 8.073960 0.000000 26 C 8.889430 3.026679 11.028801 1.398222 9.189541 27 C 8.047325 3.762480 9.668258 1.398191 7.930165 28 C 9.956608 4.405713 12.120125 2.416766 10.051008 29 C 9.210136 4.942932 10.891586 2.416757 8.909766 30 C 10.106875 5.207367 12.063347 2.792942 9.928082 31 C 11.354455 6.611674 13.326128 4.220453 11.030699 32 H 4.771385 4.225301 4.816042 5.677279 5.910960 33 H 3.243602 3.768912 6.091358 4.607993 3.877967 34 H 2.645235 4.380478 5.192239 5.889981 4.125361 35 H 6.308969 4.833282 5.727496 4.808714 6.486179 36 H 5.978641 5.788415 4.315960 6.336006 6.422926 37 H 6.866787 4.696292 5.918203 5.337363 7.509299 38 H 3.743985 5.581986 5.059073 5.562385 3.225331 39 H 4.678724 7.179793 3.365266 7.308236 4.239174 40 H 4.578295 8.487909 2.155553 9.943328 5.812662 41 H 5.648261 9.350621 2.135559 9.735985 5.304311 42 H 1.077201 6.800834 4.889273 8.190639 3.140515 43 H 7.491647 1.076197 9.758718 2.940266 8.427006 44 H 3.124390 8.493812 5.744415 8.685448 1.076893 45 H 9.011190 2.731424 11.279802 2.155349 9.531918 46 H 7.442389 4.017646 8.758569 2.137561 7.220008 47 H 10.805616 5.067550 13.111053 3.397110 10.958434 48 H 9.558849 5.880369 11.036009 3.397147 9.038854 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110296 8.060306 7.484089 8.363947 33 H 5.678157 4.916033 6.773067 6.146165 6.979722 34 H 6.899072 6.377868 8.126465 7.687789 8.479609 35 H 6.150583 4.565756 7.074604 5.743891 6.905391 36 H 7.639318 6.260894 8.677012 7.486566 8.615076 37 H 6.509496 5.482724 7.585323 6.720888 7.682268 38 H 6.873412 5.226619 7.725621 6.299126 7.480111 39 H 8.690664 6.897220 9.565420 7.963961 9.247125 40 H 11.112747 10.182993 12.338482 11.505084 12.523712 41 H 11.112525 9.370707 12.031882 10.437426 11.729572 42 H 9.166620 8.548596 10.314513 9.767900 10.593181 43 H 2.920529 4.305735 4.253359 5.305674 5.289062 44 H 9.803749 8.399786 10.562410 9.268831 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294465 3.328524 0.000000 34 H 9.846661 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215751 4.674946 0.000000 36 H 9.883089 2.508917 4.709122 4.522769 1.771593 37 H 8.980776 2.482550 4.885743 4.825138 1.768737 38 H 8.647590 4.021465 2.527251 3.475705 3.438400 39 H 10.390673 4.256087 4.486578 4.652260 3.442165 40 H 13.875087 4.513952 6.118342 4.702631 6.487316 41 H 12.865164 5.744481 6.555639 6.209518 5.500866 42 H 11.887841 4.687307 3.638434 2.544113 6.700396 43 H 6.623419 5.160312 4.587257 5.141624 5.891203 44 H 11.334389 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840006 5.867593 6.891192 6.631540 46 H 4.589354 5.530703 4.446609 5.899213 3.688225 47 H 2.664816 8.941153 7.651614 8.952899 8.098475 48 H 2.666825 8.004645 6.646399 8.236643 5.947169 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783619 0.000000 39 H 3.023016 4.583694 2.405783 0.000000 40 H 5.021523 6.209493 5.975444 4.938088 0.000000 41 H 4.422092 6.188664 4.731796 2.497906 4.283761 42 H 6.214787 6.991689 4.554500 5.339757 4.212581 43 H 6.831469 5.670338 6.556945 8.231803 9.323963 44 H 7.098664 8.263757 3.744277 4.600374 6.581965 45 H 7.972302 6.748433 7.384625 9.197656 11.157188 46 H 5.406844 4.840995 4.341386 5.882825 9.420584 47 H 9.670483 8.509704 8.744790 10.619193 13.242990 48 H 7.709261 7.107713 6.403263 7.938096 11.838653 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.389270 7.447227 0.000000 44 H 5.505683 4.152652 9.280194 0.000000 45 H 11.556809 9.167467 2.264013 10.224175 0.000000 46 H 8.351943 8.005046 4.767166 7.662297 4.279379 47 H 13.080873 11.118363 4.706559 11.477693 2.452030 48 H 10.373795 10.204436 6.322576 9.286153 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334531503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936171912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2280 1063. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003378 -0.000002081 2 9 0.000000094 -0.000003731 -0.000001480 3 9 0.000000464 -0.000000410 -0.000001860 4 8 -0.000000025 0.000001391 0.000000543 5 7 -0.000000808 -0.000001864 0.000002566 6 7 0.000000323 0.000000175 -0.000001203 7 7 -0.000001008 -0.000000234 0.000003852 8 7 -0.000001474 -0.000002439 0.000004590 9 7 -0.000000101 0.000005578 0.000002155 10 6 0.000000034 -0.000000372 -0.000000383 11 6 0.000000489 -0.000000645 -0.000002124 12 6 -0.000000412 -0.000001948 0.000001120 13 6 0.000000169 -0.000000357 -0.000000748 14 6 0.000000952 0.000001039 -0.000003411 15 6 0.000000273 -0.000001138 -0.000001664 16 6 0.000000229 -0.000002054 -0.000001297 17 6 0.000000231 0.000001273 -0.000000504 18 6 0.000000251 -0.000000499 -0.000000854 19 6 0.000000337 -0.000002111 -0.000001618 20 6 0.000000380 0.000001335 -0.000000916 21 6 -0.000001003 -0.000003064 0.000003373 22 6 0.000000191 -0.000002539 -0.000001331 23 6 0.000000275 -0.000000373 -0.000001645 24 6 0.000000138 0.000000721 -0.000000212 25 6 -0.000001229 -0.000000697 0.000004895 26 6 -0.000000066 0.000000040 -0.000000108 27 6 0.000000110 0.000002623 0.000000314 28 6 0.000000004 0.000001304 0.000000578 29 6 -0.000000038 0.000003866 0.000000831 30 6 -0.000000021 0.000003235 0.000000989 31 6 -0.000000086 0.000004456 0.000001725 32 1 0.000000571 -0.000001962 -0.000002838 33 1 -0.000000586 -0.000001651 0.000001673 34 1 -0.000000372 -0.000003417 0.000000531 35 1 0.000000873 0.000002304 -0.000002752 36 1 0.000001056 0.000001337 -0.000003688 37 1 0.000001273 0.000000753 -0.000004752 38 1 -0.000000368 0.000001457 0.000001795 39 1 0.000000180 0.000002590 -0.000000067 40 1 0.000000248 -0.000003440 -0.000002146 41 1 0.000000406 0.000002617 -0.000000767 42 1 -0.000000993 -0.000004580 0.000002618 43 1 0.000000040 -0.000003443 -0.000001196 44 1 -0.000001490 0.000000331 0.000005966 45 1 0.000000031 -0.000001373 -0.000000554 46 1 0.000000192 0.000003117 0.000000177 47 1 -0.000000082 0.000000818 0.000000605 48 1 0.000000066 0.000005357 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 4.87D-11 DEPred=-4.38D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00258 0.00377 0.00440 0.00583 Eigenvalues --- 0.00789 0.00913 0.01111 0.01435 0.01591 Eigenvalues --- 0.01817 0.01857 0.01933 0.02107 0.02120 Eigenvalues --- 0.02180 0.02185 0.02196 0.02215 0.02230 Eigenvalues --- 0.02237 0.02243 0.02255 0.02271 0.02281 Eigenvalues --- 0.02291 0.02314 0.02319 0.02332 0.02408 Eigenvalues --- 0.02537 0.02582 0.02969 0.03351 0.04042 Eigenvalues --- 0.04816 0.04995 0.05159 0.05498 0.05662 Eigenvalues --- 0.05765 0.05888 0.06076 0.06524 0.06987 Eigenvalues --- 0.07434 0.07841 0.08189 0.09265 0.12716 Eigenvalues --- 0.14807 0.15485 0.15754 0.15977 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16042 0.16086 0.16180 0.16857 0.17417 Eigenvalues --- 0.18382 0.18766 0.20442 0.21883 0.22260 Eigenvalues --- 0.22415 0.23085 0.23259 0.23819 0.23960 Eigenvalues --- 0.24616 0.24707 0.24829 0.24997 0.25201 Eigenvalues --- 0.25231 0.25732 0.26263 0.26615 0.27183 Eigenvalues --- 0.28224 0.29058 0.29812 0.30528 0.31674 Eigenvalues --- 0.32683 0.33142 0.33370 0.34602 0.34953 Eigenvalues --- 0.34992 0.35012 0.35270 0.35373 0.35880 Eigenvalues --- 0.35930 0.35956 0.36014 0.36053 0.36078 Eigenvalues --- 0.36169 0.36210 0.36410 0.36531 0.36625 Eigenvalues --- 0.37668 0.39955 0.41337 0.42330 0.42917 Eigenvalues --- 0.43436 0.44076 0.45062 0.46069 0.46695 Eigenvalues --- 0.46886 0.47283 0.47771 0.48041 0.48276 Eigenvalues --- 0.48653 0.49385 0.49806 0.52502 0.53563 Eigenvalues --- 0.53784 0.54654 0.55994 0.58628 0.61393 Eigenvalues --- 0.65421 0.68585 1.29022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.45650589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41148117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.337791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597342 2.605470 2 9 0 -3.552189 -0.914080 1.745987 3 9 0 -6.931278 -0.946156 -1.482576 4 8 0 -0.781813 0.289163 -1.229435 5 7 0 -2.155318 1.985557 0.792027 6 7 0 1.555544 -1.055268 0.244777 7 7 0 -1.943808 2.720313 -0.320348 8 7 0 -3.759596 3.467981 0.783475 9 7 0 8.629795 0.828591 -1.738307 10 6 0 -1.498919 -0.196727 -0.124176 11 6 0 -0.868847 -1.561538 0.269901 12 6 0 -1.356856 0.807931 1.038782 13 6 0 -2.968063 -0.400398 -0.484619 14 6 0 -0.773311 -2.487956 -0.938986 15 6 0 0.484337 -1.383581 0.891247 16 6 0 -3.928507 -0.752145 0.455811 17 6 0 -3.410416 -0.241550 -1.794935 18 6 0 2.646537 -0.947041 1.074615 19 6 0 -5.262378 -0.941247 0.156320 20 6 0 -4.740105 -0.422360 -2.148873 21 6 0 -3.247919 2.435173 1.424830 22 6 0 2.385729 -1.203379 2.393205 23 6 0 -5.644077 -0.769082 -1.162297 24 6 0 3.940028 -0.573323 0.493291 25 6 0 -2.930770 3.596650 -0.276154 26 6 0 5.115880 -0.571077 1.249857 27 6 0 4.002992 -0.208000 -0.854861 28 6 0 6.321947 -0.210244 0.681433 29 6 0 5.204967 0.153661 -1.433401 30 6 0 6.373604 0.155445 -0.667370 31 6 0 7.618518 0.527051 -1.258884 32 1 0 -1.530342 -1.997885 1.019772 33 1 0 -0.309777 1.097448 1.110577 34 1 0 -1.677490 0.381428 1.984431 35 1 0 -0.088054 -2.064648 -1.668718 36 1 0 -1.750481 -2.615726 -1.401896 37 1 0 -0.402020 -3.464963 -0.634806 38 1 0 -1.000097 1.231856 -1.316848 39 1 0 -2.680056 0.024166 -2.544451 40 1 0 -5.973702 -1.208745 0.922038 41 1 0 -5.077592 -0.298344 -3.166820 42 1 0 -3.619597 1.987753 2.331490 43 1 0 3.059516 -1.180725 3.232072 44 1 0 -3.047988 4.353598 -1.033114 45 1 0 5.093731 -0.861426 2.290927 46 1 0 3.092484 -0.211869 -1.435488 47 1 0 7.227132 -0.212469 1.271169 48 1 0 5.247040 0.436347 -2.475362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423794 0.000000 3 F 8.710918 4.673638 0.000000 4 O 4.534380 4.239801 6.277420 0.000000 5 N 4.946631 3.356960 6.048020 2.974992 0.000000 6 N 2.557928 5.325645 8.661512 3.073115 4.828726 7 N 5.862493 4.479447 6.298303 2.843793 1.349808 8 N 7.011576 4.491314 5.888901 4.798320 2.184344 9 N 9.333277 12.789759 15.664038 9.440779 11.138214 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550789 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172329 6.371279 2.792279 4.991860 15 C 1.745330 4.152656 7.798572 2.983036 4.281205 16 C 5.202569 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235064 9.913312 4.311663 5.633631 19 C 6.509648 2.335064 2.339067 4.848678 4.315568 20 C 7.344469 4.101569 2.349372 4.125495 4.596530 21 C 5.788285 3.378345 5.783902 4.210957 1.340288 22 C 1.712068 5.980088 10.094278 5.038306 5.775308 23 C 7.453288 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603860 11.055693 5.099751 6.617428 25 C 6.978957 4.982158 6.172245 4.057860 2.082776 26 C 4.700953 8.689029 12.358838 6.455207 7.721160 27 C 4.959418 8.021454 10.977120 4.825126 6.741566 28 C 6.071266 9.956265 13.448883 7.373211 8.757728 29 C 6.274979 9.377439 12.186076 5.991787 7.904567 30 C 6.752637 10.270810 13.375274 7.178704 8.844300 31 C 8.176438 11.657221 14.625899 8.403751 10.092638 32 H 2.792563 2.406218 6.044666 3.293906 4.038598 33 H 3.253361 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433110 3.337616 2.055085 35 H 4.377383 4.998424 6.936525 2.492930 5.170397 36 H 4.823346 4.006360 5.443770 3.066992 5.113609 37 H 3.908462 4.700929 7.049419 3.819855 5.900684 38 H 5.137430 4.527601 6.320609 0.971575 2.519912 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925837 2.574770 2.601553 5.816207 4.980012 41 H 8.292876 5.180893 2.586985 4.748930 5.424791 42 H 5.645763 2.961080 5.841416 4.859877 2.124632 43 H 2.445002 6.781902 11.049836 6.068066 6.570666 44 H 7.934117 5.977127 6.585540 4.657651 3.120195 45 H 4.433386 8.663236 12.603465 6.945418 7.930998 46 H 4.880081 7.400444 10.050731 3.911991 6.109823 47 H 6.772712 10.812561 14.442367 8.405228 9.648381 48 H 7.094058 9.852404 12.296680 6.158008 8.238372 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584627 10.834680 12.915989 0.000000 10 C 3.194208 2.957284 4.400519 10.307644 0.000000 11 C 2.476815 4.454008 5.823766 9.998490 1.554026 12 C 3.547397 2.418461 3.593634 10.365608 1.543370 13 C 4.628595 3.288604 4.147160 11.729981 1.526363 14 C 2.979506 5.373904 6.881711 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074239 4.236196 12.846160 2.558862 17 C 5.429855 3.619113 4.531087 12.087807 2.539147 18 C 1.374995 6.038764 7.785609 6.845785 4.380054 19 C 6.819449 4.964589 4.700316 14.132034 3.846636 20 C 6.765008 4.586849 4.969389 13.434570 3.828263 21 C 6.053838 2.197193 1.319030 12.396234 3.519278 22 C 2.308005 6.442330 7.885293 7.758006 4.737198 23 C 7.341410 5.155265 5.028917 14.374553 4.311337 24 C 2.445362 6.791876 8.700606 5.379526 5.486824 25 C 6.483727 1.320611 1.351415 11.976923 4.057462 26 C 3.731035 7.945942 9.762457 4.820352 6.766363 27 C 2.813729 6.650199 8.743841 4.823101 5.550230 28 C 4.860384 8.826915 10.732067 3.501497 7.862260 29 C 4.194768 7.676691 9.811353 3.503989 6.839512 30 C 5.050895 8.710815 10.759162 2.586587 7.899095 31 C 6.443941 9.855421 11.928192 1.159075 9.216239 32 H 3.318408 4.922222 5.907715 10.900658 2.133958 33 H 2.977116 2.711327 4.198532 9.386393 2.147920 34 H 3.942461 3.294437 3.912067 10.968084 2.193712 35 H 2.716933 5.306390 7.078379 9.185672 2.804510 36 H 4.009534 5.447976 6.769334 10.941965 2.747255 37 H 3.226818 6.382291 7.832659 10.061114 3.485010 38 H 3.768410 2.024625 4.126311 9.647542 1.926691 39 H 5.185102 3.571822 4.909212 11.367044 2.702149 40 H 7.561202 5.763772 5.176218 14.983000 4.705574 41 H 7.497361 5.199548 5.614904 13.827620 4.698394 42 H 6.355819 3.221359 2.146397 12.959726 3.911460 43 H 3.346880 7.271247 8.608506 7.731108 5.745605 44 H 7.216740 2.096394 2.142592 12.218575 4.891956 45 H 4.091830 8.317125 9.969833 5.620910 7.052488 46 H 2.428332 5.933420 8.088022 5.642345 4.775013 47 H 5.825007 9.759112 11.597057 3.479687 8.836922 48 H 4.821951 7.846584 10.046407 3.484270 7.171946 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861834 4.479008 17 C 3.530651 3.653556 1.392063 3.568377 4.867126 18 C 3.658291 4.371311 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442786 4.872753 5.810379 20 C 4.704768 4.808445 2.431123 4.633138 6.120545 21 C 4.792446 2.524494 3.429981 5.995707 5.366315 22 C 3.902430 4.459458 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169986 6.492466 24 C 4.914443 5.501127 6.979107 5.285149 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144777 6.621369 8.269684 6.568716 4.715926 27 C 5.179959 5.774597 6.983531 5.293236 4.100222 28 C 7.328224 7.754250 9.364834 7.626035 5.958056 29 C 6.537152 7.042533 8.246550 6.554570 5.481920 30 C 7.501973 7.943343 9.359973 7.624941 6.283418 31 C 8.873260 9.269061 10.655296 8.922745 7.692211 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997300 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222946 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728849 38 H 3.215284 2.419913 2.688819 3.745826 3.730917 39 H 3.703446 3.899321 2.122760 3.538919 4.878438 40 H 5.158419 5.039432 3.415549 5.669555 6.460478 41 H 5.578552 5.723181 3.413903 5.318315 6.969986 42 H 4.941077 2.860607 3.749430 6.231318 5.502951 43 H 4.934725 5.316918 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779727 8.538660 6.892033 4.845437 46 H 4.519082 5.192170 6.137583 4.513475 3.686331 47 H 8.268458 8.647547 10.346985 8.606376 6.854278 48 H 6.995147 7.489907 8.494181 6.867067 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739341 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400175 4.190243 6.804897 4.131268 4.812844 22 C 6.620173 7.215326 1.368360 7.972822 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870657 7.705523 1.466535 9.215921 9.074610 25 C 4.521424 4.155543 7.319566 5.120151 4.788864 26 C 9.080983 9.059640 2.503940 10.442274 10.426598 27 C 8.057459 7.472850 2.471646 9.349183 8.840937 28 C 10.267248 10.042523 3.769098 11.619238 11.420360 29 C 9.370697 8.632018 3.747967 10.643841 9.987401 30 C 10.402824 9.856777 4.259227 11.716538 11.226898 31 C 11.743522 11.068671 5.686718 13.041325 12.426948 32 H 2.760637 3.813393 4.307388 3.973679 4.777570 33 H 4.116421 4.455208 3.594582 5.440141 5.706281 34 H 2.947668 4.204134 4.614087 4.235903 5.206716 35 H 4.580979 3.791795 4.031490 5.600573 4.956737 36 H 3.415818 2.923453 5.315203 4.191102 3.782418 37 H 4.580932 4.559248 4.307639 5.533362 5.510791 38 H 3.956535 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334762 4.694777 7.032580 4.001141 5.209399 43 H 7.531519 8.246992 2.209022 8.875331 9.505987 44 H 5.390809 4.671949 8.060205 5.861200 5.188252 45 H 9.207626 9.455106 2.734137 10.574115 10.798562 46 H 7.291312 6.512895 2.653293 8.536367 7.867826 47 H 11.198408 11.070649 4.643283 12.560328 12.448113 48 H 9.705408 8.710572 4.612886 10.921143 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764667 8.792496 0.000000 24 C 7.847637 2.534264 9.728020 0.000000 25 C 2.083976 7.644011 5.216024 8.073945 0.000000 26 C 8.889392 3.026678 11.028798 1.398222 9.189517 27 C 8.047302 3.762480 9.668261 1.398191 7.930152 28 C 9.956566 4.405712 12.120123 2.416766 10.050979 29 C 9.210107 4.942932 10.891589 2.416757 8.909748 30 C 10.106837 5.207367 12.063348 2.792942 9.928056 31 C 11.354413 6.611674 13.326129 4.220453 11.030669 32 H 4.771388 4.225301 4.816036 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607968 3.877968 34 H 2.645235 4.380463 5.192243 5.889954 4.125361 35 H 6.308975 4.833281 5.727508 4.808719 6.486182 36 H 5.978652 5.788415 4.315970 6.336011 6.422927 37 H 6.866793 4.696292 5.918207 5.337375 7.509300 38 H 3.743991 5.581996 5.059070 5.562384 3.225336 39 H 4.678741 7.179798 3.365265 7.308241 4.239183 40 H 4.578300 8.487899 2.155553 9.943321 5.812652 41 H 5.648279 9.350621 2.135559 9.735990 5.304316 42 H 1.077201 6.800814 4.889295 8.190606 3.140515 43 H 7.491634 1.076197 9.758712 2.940266 8.427009 44 H 3.124390 8.493817 5.744408 8.685438 1.076893 45 H 9.011150 2.731423 11.279797 2.155349 9.531892 46 H 7.442376 4.017647 8.758575 2.137561 7.220004 47 H 10.805569 5.067549 13.111049 3.397110 10.958401 48 H 9.558824 5.880370 11.036015 3.397147 9.038838 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110296 8.060308 7.484089 8.363948 33 H 5.678128 4.916007 6.773034 6.146134 6.979688 34 H 6.899040 6.377843 8.126431 7.687761 8.479577 35 H 6.150591 4.565760 7.074612 5.743896 6.905399 36 H 7.639326 6.260898 8.677021 7.486571 8.615084 37 H 6.509513 5.482734 7.585342 6.720901 7.682285 38 H 6.873407 5.226616 7.725614 6.299120 7.480103 39 H 8.690668 6.897228 9.565424 7.963969 9.247131 40 H 11.112736 10.182990 12.338471 11.505081 12.523705 41 H 11.112528 9.370716 12.031887 10.437436 11.729580 42 H 9.166576 8.548569 10.314465 9.767867 10.593138 43 H 2.920528 4.305737 4.253357 5.305675 5.289062 44 H 9.803730 8.399778 10.562386 9.268817 10.321077 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294430 3.328529 0.000000 34 H 9.846627 2.571643 1.773962 0.000000 35 H 8.141015 3.051660 4.215743 4.674943 0.000000 36 H 9.883098 2.508917 4.709120 4.522773 1.771593 37 H 8.980795 2.482550 4.885741 4.825137 1.768737 38 H 8.647580 4.021465 2.527252 3.475706 3.438397 39 H 10.390679 4.256080 4.486579 4.652263 3.442169 40 H 13.875080 4.513950 6.118342 4.702633 6.487328 41 H 12.865174 5.744473 6.555640 6.209522 5.500875 42 H 11.887795 4.687313 3.638431 2.544113 6.700404 43 H 6.623419 5.160311 4.587259 5.141610 5.891202 44 H 11.334363 6.845358 4.764003 5.173198 7.096413 45 H 4.572043 6.840008 5.867565 6.891158 6.631548 46 H 4.589354 5.530703 4.446588 5.899195 3.688226 47 H 2.664816 8.941155 7.651580 8.952863 8.098485 48 H 2.666825 8.004645 6.646370 8.236618 5.947174 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023007 4.583690 2.405782 0.000000 40 H 5.021540 6.209502 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283761 42 H 6.214804 6.991696 4.554506 5.339776 4.212596 43 H 6.831468 5.670337 6.556957 8.231808 9.323951 44 H 7.098662 8.263757 3.744280 4.600380 6.581951 45 H 7.972311 6.748452 7.384620 9.197659 11.157175 46 H 5.406844 4.840999 4.341387 5.882834 9.420585 47 H 9.670494 8.509725 8.744782 10.619196 13.242978 48 H 7.709265 7.107724 6.403257 7.938105 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.389270 7.447205 0.000000 44 H 5.505684 4.152652 9.280202 0.000000 45 H 11.556811 9.167418 2.264009 10.224153 0.000000 46 H 8.351954 8.005030 4.767167 7.662297 4.279379 47 H 13.080877 11.118309 4.706557 11.477664 2.452030 48 H 10.373808 10.204407 6.322577 9.286141 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338810441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940450891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2285 1664. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003423 -0.000002014 2 9 0.000000095 -0.000003716 -0.000001562 3 9 0.000000444 -0.000000404 -0.000001895 4 8 -0.000000004 0.000001497 0.000000437 5 7 -0.000000884 -0.000001782 0.000002808 6 7 0.000000352 0.000000226 -0.000001204 7 7 -0.000000926 -0.000000384 0.000003829 8 7 -0.000001363 -0.000002449 0.000004717 9 7 -0.000000229 0.000005494 0.000002252 10 6 -0.000000001 -0.000000359 -0.000000177 11 6 0.000000478 -0.000000733 -0.000002119 12 6 -0.000000459 -0.000001850 0.000001179 13 6 0.000000141 -0.000000415 -0.000000685 14 6 0.000000943 0.000001031 -0.000003417 15 6 0.000000380 -0.000001027 -0.000001685 16 6 0.000000096 -0.000002065 -0.000001286 17 6 0.000000301 0.000001318 -0.000000486 18 6 0.000000123 -0.000000633 -0.000000935 19 6 0.000000352 -0.000002100 -0.000001720 20 6 0.000000246 0.000001303 -0.000000949 21 6 -0.000001013 -0.000003377 0.000003123 22 6 0.000000117 -0.000002445 -0.000001229 23 6 0.000000389 -0.000000422 -0.000001389 24 6 0.000000103 0.000000713 -0.000000257 25 6 -0.000001322 -0.000000591 0.000004860 26 6 0.000000081 0.000000089 -0.000000091 27 6 0.000000100 0.000002637 0.000000247 28 6 -0.000000036 0.000001283 0.000000556 29 6 0.000000017 0.000003889 0.000000885 30 6 -0.000000093 0.000003194 0.000001088 31 6 0.000000098 0.000004560 0.000001538 32 1 0.000000589 -0.000001997 -0.000002809 33 1 -0.000000534 -0.000001698 0.000001666 34 1 -0.000000381 -0.000003370 0.000000492 35 1 0.000000873 0.000002310 -0.000002757 36 1 0.000001032 0.000001339 -0.000003699 37 1 0.000001265 0.000000743 -0.000004748 38 1 -0.000000345 0.000001509 0.000001748 39 1 0.000000235 0.000002639 -0.000000118 40 1 0.000000324 -0.000003437 -0.000002183 41 1 0.000000384 0.000002635 -0.000000811 42 1 -0.000001003 -0.000004552 0.000002529 43 1 0.000000053 -0.000003437 -0.000001191 44 1 -0.000001489 0.000000390 0.000005931 45 1 0.000000035 -0.000001406 -0.000000528 46 1 0.000000175 0.000003129 0.000000178 47 1 -0.000000079 0.000000792 0.000000593 48 1 0.000000063 0.000005358 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005931 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000042 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 6.82D-12 DEPred=-4.34D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00189 0.00376 0.00445 0.00587 Eigenvalues --- 0.00802 0.00916 0.01097 0.01453 0.01596 Eigenvalues --- 0.01832 0.01867 0.01932 0.02108 0.02120 Eigenvalues --- 0.02180 0.02185 0.02204 0.02218 0.02233 Eigenvalues --- 0.02239 0.02244 0.02255 0.02271 0.02280 Eigenvalues --- 0.02290 0.02314 0.02320 0.02330 0.02399 Eigenvalues --- 0.02539 0.02632 0.02976 0.03362 0.04050 Eigenvalues --- 0.04838 0.04994 0.05162 0.05501 0.05668 Eigenvalues --- 0.05768 0.05942 0.06088 0.06526 0.06997 Eigenvalues --- 0.07460 0.07842 0.08212 0.09296 0.12734 Eigenvalues --- 0.14964 0.15505 0.15747 0.15976 0.15984 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16016 Eigenvalues --- 0.16051 0.16091 0.16183 0.16870 0.17502 Eigenvalues --- 0.18407 0.18778 0.20457 0.21885 0.22243 Eigenvalues --- 0.22446 0.23058 0.23349 0.23819 0.23997 Eigenvalues --- 0.24664 0.24705 0.24852 0.25010 0.25181 Eigenvalues --- 0.25225 0.25732 0.26340 0.26626 0.27288 Eigenvalues --- 0.28253 0.29117 0.29826 0.30563 0.31685 Eigenvalues --- 0.32722 0.33138 0.33384 0.34580 0.34952 Eigenvalues --- 0.34992 0.35014 0.35272 0.35380 0.35884 Eigenvalues --- 0.35931 0.35957 0.36015 0.36055 0.36082 Eigenvalues --- 0.36168 0.36224 0.36429 0.36534 0.36627 Eigenvalues --- 0.37687 0.40040 0.41257 0.42337 0.42919 Eigenvalues --- 0.43440 0.44188 0.45133 0.46039 0.46674 Eigenvalues --- 0.46929 0.47302 0.47833 0.48041 0.48280 Eigenvalues --- 0.48719 0.49413 0.49782 0.52503 0.53556 Eigenvalues --- 0.53788 0.54780 0.56046 0.58691 0.61376 Eigenvalues --- 0.65452 0.68643 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.36280578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46348239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 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-0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.767481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733191 -1.597262 2.605492 2 9 0 -3.552208 -0.914124 1.745973 3 9 0 -6.931252 -0.946200 -1.482638 4 8 0 -0.781809 0.289208 -1.229392 5 7 0 -2.155368 1.985562 0.792059 6 7 0 1.555556 -1.055249 0.244785 7 7 0 -1.943829 2.720342 -0.320296 8 7 0 -3.759673 3.467955 0.783472 9 7 0 8.629824 0.828476 -1.738362 10 6 0 -1.498924 -0.196704 -0.124149 11 6 0 -0.868836 -1.561510 0.269922 12 6 0 -1.356896 0.807944 1.038820 13 6 0 -2.968060 -0.400393 -0.484616 14 6 0 -0.773294 -2.487922 -0.938970 15 6 0 0.484348 -1.383541 0.891263 16 6 0 -3.928511 -0.752174 0.455794 17 6 0 -3.410398 -0.241527 -1.794936 18 6 0 2.646550 -0.947010 1.074620 19 6 0 -5.262374 -0.941294 0.156282 20 6 0 -4.740080 -0.422353 -2.148895 21 6 0 -3.248003 2.435144 1.424826 22 6 0 2.385741 -1.203313 2.393216 23 6 0 -5.644058 -0.769110 -1.162337 24 6 0 3.940044 -0.573319 0.493283 25 6 0 -2.930809 3.596660 -0.276123 26 6 0 5.115901 -0.571085 1.249842 27 6 0 4.003007 -0.208014 -0.854874 28 6 0 6.321971 -0.210281 0.681407 29 6 0 5.204985 0.153617 -1.433425 30 6 0 6.373626 0.155391 -0.667401 31 6 0 7.618544 0.526964 -1.258929 32 1 0 -1.530324 -1.997867 1.019793 33 1 0 -0.309823 1.097474 1.110641 34 1 0 -1.677546 0.381429 1.984459 35 1 0 -0.088049 -2.064602 -1.668704 36 1 0 -1.750465 -2.615705 -1.401874 37 1 0 -0.401987 -3.464925 -0.634795 38 1 0 -1.000094 1.231902 -1.316794 39 1 0 -2.680033 0.024216 -2.544437 40 1 0 -5.973703 -1.208819 0.921986 41 1 0 -5.077555 -0.298322 -3.166843 42 1 0 -3.619708 1.987700 2.331462 43 1 0 3.059530 -1.180643 3.232081 44 1 0 -3.048013 4.353620 -1.033073 45 1 0 5.093753 -0.861422 2.290916 46 1 0 3.092495 -0.211876 -1.435495 47 1 0 7.227159 -0.212516 1.271137 48 1 0 5.247056 0.436289 -2.475390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423810 0.000000 3 F 8.710934 4.673638 0.000000 4 O 4.534350 4.239801 6.277421 0.000000 5 N 4.946609 3.356977 6.048019 2.974986 0.000000 6 N 2.557928 5.325667 8.661511 3.073115 4.828767 7 N 5.862455 4.479474 6.298329 2.843793 1.349808 8 N 7.011563 4.491332 5.888882 4.798305 2.184344 9 N 9.333278 12.789806 15.664034 9.440799 11.138323 10 C 3.794053 2.868453 5.649550 1.404253 2.456144 11 C 2.832430 3.130226 6.340580 2.383417 3.809135 12 C 3.550766 2.878363 6.364606 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410381 2.825447 14 C 3.952971 4.172303 6.371257 2.792288 4.991858 15 C 1.745331 4.152669 7.798576 2.983022 4.281214 16 C 5.202580 1.353659 3.579332 3.718342 3.279071 17 C 6.194442 3.607011 3.604234 2.740621 3.636972 18 C 2.535220 6.235094 9.913317 4.311653 5.633669 19 C 6.509664 2.335064 2.339067 4.848680 4.315575 20 C 7.344474 4.101569 2.349372 4.125496 4.596520 21 C 5.788279 3.378353 5.783870 4.210942 1.340287 22 C 1.712068 5.980117 10.094291 5.038282 5.775318 23 C 7.453300 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603895 11.055694 5.099751 6.617491 25 C 6.978927 4.982186 6.172259 4.057852 2.082777 26 C 4.700954 8.689070 12.358845 6.455206 7.721228 27 C 4.959418 8.021487 10.977113 4.825137 6.741642 28 C 6.071266 9.956310 13.448887 7.373217 8.757810 29 C 6.274979 9.377476 12.186068 5.991804 7.904656 30 C 6.752638 10.270853 13.375271 7.178718 8.844393 31 C 8.176439 11.657266 14.625895 8.403768 10.092740 32 H 2.792566 2.406211 6.044682 3.293907 4.038595 33 H 3.253315 3.868233 7.398987 2.520282 2.072735 34 H 3.180024 2.291220 6.433101 3.337617 2.055085 35 H 4.377395 4.998401 6.936488 2.492934 5.170395 36 H 4.823355 4.006319 5.443741 3.067013 5.113604 37 H 3.908485 4.700908 7.049405 3.819859 5.900683 38 H 5.137389 4.527609 6.320621 0.971575 2.519904 39 H 6.387570 4.477586 4.487982 2.324396 3.905682 40 H 6.925858 2.574769 2.601554 5.816208 4.980023 41 H 8.292881 5.180893 2.586983 4.748931 5.424777 42 H 5.645775 2.961070 5.841356 4.859859 2.124632 43 H 2.445003 6.781934 11.049853 6.068039 6.570671 44 H 7.934082 5.977159 6.585571 4.657646 3.120196 45 H 4.433387 8.663278 12.603477 6.945412 7.931056 46 H 4.880081 7.400471 10.050719 3.912007 6.109893 47 H 6.772713 10.812607 14.442374 8.405233 9.648465 48 H 7.094058 9.852439 12.296666 6.158031 8.238467 6 7 8 9 10 6 N 0.000000 7 N 5.178812 0.000000 8 N 7.000087 2.252669 0.000000 9 N 7.584627 10.834769 12.916120 0.000000 10 C 3.194222 2.957292 4.400511 10.307677 0.000000 11 C 2.476814 4.454012 5.823761 9.998490 1.554026 12 C 3.547444 2.418461 3.593633 10.365701 1.543369 13 C 4.628602 3.288622 4.147146 11.730000 1.526363 14 C 2.979491 5.373912 6.881696 10.002808 2.537745 15 C 1.293521 4.919936 6.446732 8.840630 2.524482 16 C 5.496487 4.074266 4.236197 12.846188 2.558862 17 C 5.429853 3.619123 4.531053 12.087806 2.539147 18 C 1.374995 6.038778 7.785652 6.845786 4.380064 19 C 6.819456 4.964619 4.700314 14.132053 3.846636 20 C 6.765004 4.586864 4.969353 13.434561 3.828263 21 C 6.053884 2.197193 1.319030 12.396367 3.519265 22 C 2.308005 6.442313 7.885312 7.758007 4.737195 23 C 7.341411 5.155289 5.028897 14.374554 4.311336 24 C 2.445362 6.791913 8.700676 5.379526 5.486842 25 C 6.483754 1.320611 1.351415 11.977029 4.057462 26 C 3.731034 7.945981 9.762539 4.820352 6.766382 27 C 2.813729 6.650256 8.743919 4.823101 5.550255 28 C 4.860383 8.826971 10.732166 3.501497 7.862283 29 C 4.194768 7.676762 9.811451 3.503990 6.839541 30 C 5.050894 8.710885 10.759269 2.586587 7.899122 31 C 6.443941 9.855502 11.928313 1.159075 9.216270 32 H 3.318406 4.922228 5.907712 10.900653 2.133958 33 H 2.977173 2.711320 4.198534 9.386505 2.147921 34 H 3.942519 3.294437 3.912067 10.968187 2.193712 35 H 2.716923 5.306394 7.078360 9.185644 2.804507 36 H 4.009524 5.447991 6.769312 10.941938 2.747257 37 H 3.226790 6.382297 7.832647 10.061052 3.485010 38 H 3.768413 2.024623 4.126297 9.647580 1.926693 39 H 5.185095 3.571820 4.909169 11.367033 2.702150 40 H 7.561211 5.763805 5.176227 14.983024 4.705573 41 H 7.497353 5.199558 5.614859 13.827599 4.698395 42 H 6.355872 3.221359 2.146397 12.959873 3.911442 43 H 3.346879 7.271222 8.608524 7.731109 5.745600 44 H 7.216760 2.096394 2.142592 12.218672 4.891960 45 H 4.091829 8.317153 9.969908 5.620911 7.052502 46 H 2.428334 5.933476 8.088089 5.642346 4.775038 47 H 5.825005 9.759167 11.597162 3.479687 8.836945 48 H 4.821951 7.846665 10.046509 3.484271 7.171977 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062876 0.000000 15 C 1.499615 2.866105 3.844313 2.480135 0.000000 16 C 3.170360 3.063836 1.389456 3.861810 4.479015 17 C 3.530656 3.653551 1.392063 3.568373 4.867125 18 C 3.658291 4.371353 5.852679 4.257263 2.213436 19 C 4.438553 4.369378 2.442786 4.872727 5.810386 20 C 4.704772 4.808439 2.431123 4.633129 6.120546 21 C 4.792440 2.524493 3.429957 5.995689 5.366329 22 C 3.902430 4.459471 6.131051 4.767933 2.429741 23 C 5.047971 5.070696 2.785000 5.169966 6.492470 24 C 4.914443 5.501189 6.979118 5.285131 3.571650 25 C 5.581811 3.461678 4.002660 6.489713 6.150487 26 C 6.144776 6.621431 8.269698 6.568697 4.715925 27 C 5.179959 5.774669 6.983542 5.293213 4.100222 28 C 7.328223 7.754323 9.364850 7.626012 5.958055 29 C 6.537152 7.042615 8.246564 6.554543 5.481920 30 C 7.501972 7.943424 9.359989 7.624914 6.283418 31 C 8.873259 9.269149 10.655314 8.922716 7.692211 32 H 1.090999 2.811230 2.623405 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155812 2.614244 34 H 2.714528 1.085801 2.893615 4.194911 2.997329 35 H 2.149651 4.146345 3.530739 1.086864 2.710150 36 H 2.164139 4.222944 2.689146 1.088794 3.430903 37 H 2.158576 4.687243 3.999830 1.088543 2.728846 38 H 3.215283 2.419910 2.688827 3.745835 3.730901 39 H 3.703454 3.899314 2.122760 3.538928 4.878433 40 H 5.158414 5.039433 3.415549 5.669524 6.460486 41 H 5.578558 5.723175 3.413903 5.318311 6.969985 42 H 4.941066 2.860606 3.749391 6.231291 5.502973 43 H 4.934725 5.316925 7.124217 5.813535 3.485995 44 H 6.437031 4.441220 4.786213 7.210402 7.006829 45 H 6.334589 6.779779 8.538674 6.892017 4.845436 46 H 4.519083 5.192240 6.137592 4.513453 3.686331 47 H 8.268456 8.647619 10.347002 8.606352 6.854277 48 H 6.995147 7.489992 8.494194 6.867038 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606991 6.739338 0.000000 19 C 1.380096 2.779702 7.962064 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400163 4.190203 6.804951 4.131250 4.812802 22 C 6.620190 7.215323 1.368360 7.972841 8.486342 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870677 7.705520 1.466535 9.215936 9.074605 25 C 4.521445 4.155535 7.319588 5.120175 4.788862 26 C 9.081007 9.059639 2.503940 10.442295 10.426595 27 C 8.057477 7.472844 2.471646 9.349193 8.840927 28 C 10.267274 10.042522 3.769098 11.619259 11.420356 29 C 9.370718 8.632013 3.747967 10.643853 9.987389 30 C 10.402849 9.856774 4.259227 11.716555 11.226890 31 C 11.743549 11.068669 5.686719 13.041344 12.426939 32 H 2.760643 3.813412 4.307387 3.973688 4.777589 33 H 4.116421 4.455206 3.594629 5.440141 5.706279 34 H 2.947663 4.204126 4.614148 4.235897 5.206707 35 H 4.580950 3.791773 4.031484 5.600539 4.956708 36 H 3.415781 2.923457 5.315196 4.191063 3.782411 37 H 4.580914 4.559250 4.307618 5.533342 5.510788 38 H 3.956545 2.865166 4.874888 5.005972 4.173301 39 H 3.341087 1.079724 6.512552 3.859349 2.144684 40 H 2.146781 3.858478 8.625578 1.078824 3.401568 41 H 3.827503 2.159808 8.835870 3.389798 1.079580 42 H 3.334726 4.694723 7.032650 4.001095 5.209336 43 H 7.531539 8.246988 2.209022 8.875354 9.505988 44 H 5.390838 4.671952 8.060216 5.861235 5.188263 45 H 9.207652 9.455106 2.734137 10.574139 10.798563 46 H 7.291326 6.512887 2.653294 8.536372 7.867812 47 H 11.198437 11.070649 4.643283 12.560353 12.448111 48 H 9.705427 8.710566 4.612886 10.921151 10.029294 21 22 23 24 25 21 C 0.000000 22 C 6.776077 0.000000 23 C 4.764634 8.792507 0.000000 24 C 7.847716 2.534265 9.728023 0.000000 25 C 2.083977 7.644006 5.216037 8.073991 0.000000 26 C 8.889484 3.026679 11.028805 1.398222 9.189571 27 C 8.047388 3.762480 9.668259 1.398191 7.930214 28 C 9.956673 4.405713 12.120129 2.416766 10.051050 29 C 9.210210 4.942932 10.891586 2.416757 8.909828 30 C 10.106950 5.207368 12.063349 2.792942 9.928139 31 C 11.354538 6.611675 13.326131 4.220453 11.030765 32 H 4.771379 4.225302 4.816051 5.677278 5.910963 33 H 3.243605 3.768911 6.091357 4.608042 3.877965 34 H 2.645235 4.380501 5.192234 5.890031 4.125362 35 H 6.308958 4.833286 5.727473 4.808705 6.486173 36 H 5.978623 5.788416 4.315943 6.335997 6.422928 37 H 6.866779 4.696293 5.918195 5.337338 7.509298 38 H 3.743977 5.581965 5.059082 5.562389 3.225327 39 H 4.678698 7.179785 3.365266 7.308229 4.239162 40 H 4.578291 8.487924 2.155554 9.943341 5.812683 41 H 5.648231 9.350618 2.135559 9.735977 5.304306 42 H 1.077201 6.800868 4.889236 8.190701 3.140515 43 H 7.491666 1.076197 9.758726 2.940266 8.426997 44 H 3.124390 8.493801 5.744435 8.685472 1.076893 45 H 9.011235 2.731425 11.279808 2.155349 9.531935 46 H 7.442451 4.017646 8.758567 2.137561 7.220061 47 H 10.805681 5.067551 13.111058 3.397111 10.958474 48 H 9.558929 5.880369 11.036008 3.397147 9.038926 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801539 6.110294 8.060304 7.484086 8.363945 33 H 5.678200 4.916101 6.773120 6.146238 6.979789 34 H 6.899120 6.377925 8.126520 7.687851 8.479671 35 H 6.150577 4.565739 7.074594 5.743871 6.905376 36 H 7.639310 6.260880 8.677001 7.486550 8.615061 37 H 6.509474 5.482688 7.585295 6.720847 7.682231 38 H 6.873411 5.226638 7.725628 6.299151 7.480130 39 H 8.690657 6.897214 9.565413 7.963956 9.247119 40 H 11.112763 10.183004 12.338498 11.505096 12.523727 41 H 11.112518 9.370697 12.031873 10.437414 11.729562 42 H 9.166687 8.548665 10.314591 9.767981 10.593265 43 H 2.920530 4.305735 4.253359 5.305674 5.289062 44 H 9.803770 8.399829 10.562444 9.268887 10.321149 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294537 3.328515 0.000000 34 H 9.846727 2.571635 1.773962 0.000000 35 H 8.140989 3.051660 4.215764 4.674951 0.000000 36 H 9.883073 2.508915 4.709127 4.522763 1.771593 37 H 8.980737 2.482552 4.885747 4.825141 1.768737 38 H 8.647613 4.021466 2.527248 3.475703 3.438401 39 H 10.390667 4.256099 4.486576 4.652255 3.442157 40 H 13.875103 4.513954 6.118342 4.702627 6.487292 41 H 12.865153 5.744495 6.555637 6.209512 5.500849 42 H 11.887934 4.687296 3.638440 2.544113 6.700380 43 H 6.623421 5.160314 4.587251 5.141645 5.891208 44 H 11.334449 6.845366 4.763998 5.173198 7.096406 45 H 4.572044 6.840004 5.867620 6.891232 6.631538 46 H 4.589354 5.530702 4.446682 5.899270 3.688203 47 H 2.664816 8.941150 7.651663 8.952953 8.098466 48 H 2.666825 8.004642 6.646479 8.236709 5.947145 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921017 4.783622 0.000000 39 H 3.023033 4.583702 2.405786 0.000000 40 H 5.021493 6.209476 5.975452 4.938089 0.000000 41 H 4.422094 6.188665 4.731802 2.497906 4.283761 42 H 6.214757 6.991676 4.554490 5.339724 4.212558 43 H 6.831471 5.670342 6.556919 8.231793 9.323981 44 H 7.098672 8.263760 3.744274 4.600367 6.581994 45 H 7.972297 6.748420 7.384616 9.197648 11.157205 46 H 5.406829 4.840956 4.341414 5.882820 9.420592 47 H 9.670473 8.509678 8.744795 10.619185 13.243009 48 H 7.709242 7.107668 6.403298 7.938092 11.838664 41 42 43 44 45 41 H 0.000000 42 H 6.130463 0.000000 43 H 10.389268 7.447264 0.000000 44 H 5.505686 4.152652 9.280177 0.000000 45 H 11.556804 9.167527 2.264014 10.224183 0.000000 46 H 8.351932 8.005110 4.767166 7.662345 4.279379 47 H 13.080865 11.118443 4.706560 11.477724 2.452030 48 H 10.373782 10.204519 6.322576 9.286222 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7323740918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6925381320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000001 -0.000002 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2793 2592. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000003467 -0.000002127 2 9 0.000000087 -0.000003737 -0.000001480 3 9 0.000000620 -0.000000388 -0.000001759 4 8 -0.000000015 0.000001289 0.000000632 5 7 -0.000000701 -0.000001828 0.000002365 6 7 0.000000484 0.000000214 -0.000001346 7 7 -0.000001004 -0.000000261 0.000003793 8 7 -0.000001492 -0.000002562 0.000004532 9 7 0.000000009 0.000005697 0.000002101 10 6 0.000000063 -0.000000343 -0.000000607 11 6 0.000000434 -0.000000568 -0.000002128 12 6 -0.000000336 -0.000001960 0.000001100 13 6 0.000000295 -0.000000275 -0.000000751 14 6 0.000000987 0.000001007 -0.000003438 15 6 0.000000099 -0.000001211 -0.000001452 16 6 0.000000039 -0.000002128 -0.000001203 17 6 0.000000172 0.000001234 -0.000000567 18 6 0.000000187 -0.000000559 -0.000000849 19 6 0.000000556 -0.000002087 -0.000001470 20 6 0.000000390 0.000001346 -0.000000836 21 6 -0.000001203 -0.000002799 0.000003633 22 6 0.000000274 -0.000002449 -0.000001394 23 6 0.000000034 -0.000000374 -0.000001934 24 6 0.000000207 0.000000725 -0.000000130 25 6 -0.000001221 -0.000000721 0.000005033 26 6 -0.000000185 -0.000000006 -0.000000108 27 6 0.000000172 0.000002632 0.000000317 28 6 0.000000141 0.000001351 0.000000550 29 6 -0.000000086 0.000003882 0.000000775 30 6 -0.000000030 0.000003290 0.000000984 31 6 -0.000000303 0.000004251 0.000001865 32 1 0.000000551 -0.000001942 -0.000002872 33 1 -0.000000606 -0.000001618 0.000001683 34 1 -0.000000381 -0.000003475 0.000000524 35 1 0.000000887 0.000002296 -0.000002752 36 1 0.000001065 0.000001332 -0.000003673 37 1 0.000001286 0.000000757 -0.000004739 38 1 -0.000000443 0.000001467 0.000001796 39 1 0.000000182 0.000002584 -0.000000056 40 1 0.000000170 -0.000003429 -0.000002178 41 1 0.000000440 0.000002604 -0.000000769 42 1 -0.000000948 -0.000004543 0.000002651 43 1 0.000000006 -0.000003443 -0.000001181 44 1 -0.000001446 0.000000268 0.000005959 45 1 0.000000035 -0.000001353 -0.000000592 46 1 0.000000211 0.000003113 0.000000183 47 1 -0.000000099 0.000000833 0.000000585 48 1 0.000000082 0.000005357 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000001944 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 0.000000087 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 7.28D-12 DEPred=-1.77D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00139 0.00272 0.00375 0.00418 0.00590 Eigenvalues --- 0.00781 0.00913 0.01106 0.01453 0.01593 Eigenvalues --- 0.01821 0.01862 0.01944 0.02110 0.02121 Eigenvalues --- 0.02180 0.02185 0.02203 0.02216 0.02233 Eigenvalues --- 0.02240 0.02244 0.02255 0.02271 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02436 Eigenvalues --- 0.02543 0.02613 0.02981 0.03337 0.04044 Eigenvalues --- 0.04809 0.04993 0.05163 0.05497 0.05665 Eigenvalues --- 0.05769 0.05906 0.06097 0.06546 0.07005 Eigenvalues --- 0.07449 0.07842 0.08199 0.09267 0.12703 Eigenvalues --- 0.14785 0.15496 0.15758 0.15977 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16048 0.16088 0.16170 0.16875 0.17478 Eigenvalues --- 0.18381 0.18784 0.20470 0.21886 0.22273 Eigenvalues --- 0.22419 0.23083 0.23290 0.23818 0.23969 Eigenvalues --- 0.24636 0.24712 0.24833 0.25002 0.25202 Eigenvalues --- 0.25240 0.25735 0.26330 0.26620 0.27264 Eigenvalues --- 0.28248 0.29072 0.29831 0.30540 0.31733 Eigenvalues --- 0.32677 0.33079 0.33358 0.34640 0.34952 Eigenvalues --- 0.34992 0.35014 0.35276 0.35375 0.35884 Eigenvalues --- 0.35931 0.35957 0.36006 0.36055 0.36079 Eigenvalues --- 0.36170 0.36212 0.36419 0.36533 0.36619 Eigenvalues --- 0.37687 0.39990 0.41267 0.42338 0.42917 Eigenvalues --- 0.43403 0.44084 0.45125 0.46074 0.46753 Eigenvalues --- 0.46912 0.47298 0.47794 0.48044 0.48280 Eigenvalues --- 0.48688 0.49406 0.49812 0.52498 0.53546 Eigenvalues --- 0.53812 0.54681 0.56063 0.58590 0.61408 Eigenvalues --- 0.65478 0.68556 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.14619223D-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= 1.39058330D-03 Quartic linear search produced a step of -0.52800. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 -0.00000 0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 -0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 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-0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 0.00000 2.08988 A78 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 -0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86810 0.00000 -0.00001 -0.00000 -0.00001 -2.86811 D6 -0.79134 -0.00000 -0.00001 -0.00000 -0.00001 -0.79135 D7 1.33326 -0.00000 -0.00001 -0.00000 -0.00001 1.33325 D8 3.02526 -0.00000 0.00000 -0.00000 0.00000 3.02526 D9 0.01591 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.687222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597299 2.605483 2 9 0 -3.552199 -0.914102 1.745980 3 9 0 -6.931264 -0.946177 -1.482608 4 8 0 -0.781810 0.289184 -1.229414 5 7 0 -2.155342 1.985560 0.792042 6 7 0 1.555550 -1.055261 0.244781 7 7 0 -1.943818 2.720326 -0.320325 8 7 0 -3.759633 3.467969 0.783471 9 7 0 8.629807 0.828539 -1.738334 10 6 0 -1.498921 -0.196716 -0.124162 11 6 0 -0.868842 -1.561525 0.269913 12 6 0 -1.356876 0.807937 1.038801 13 6 0 -2.968061 -0.400396 -0.484618 14 6 0 -0.773303 -2.487941 -0.938975 15 6 0 0.484342 -1.383562 0.891256 16 6 0 -3.928509 -0.752160 0.455802 17 6 0 -3.410406 -0.241539 -1.794936 18 6 0 2.646543 -0.947026 1.074618 19 6 0 -5.262376 -0.941270 0.156301 20 6 0 -4.740092 -0.422357 -2.148885 21 6 0 -3.247959 2.435161 1.424827 22 6 0 2.385735 -1.203343 2.393212 23 6 0 -5.644068 -0.769096 -1.162318 24 6 0 3.940036 -0.573321 0.493287 25 6 0 -2.930789 3.596653 -0.276142 26 6 0 5.115892 -0.571091 1.249847 27 6 0 4.002997 -0.207998 -0.854865 28 6 0 6.321960 -0.210271 0.681417 29 6 0 5.204973 0.153649 -1.433410 30 6 0 6.373614 0.155420 -0.667385 31 6 0 7.618529 0.527010 -1.258906 32 1 0 -1.530333 -1.997876 1.019784 33 1 0 -0.309800 1.097460 1.110609 34 1 0 -1.677518 0.381429 1.984445 35 1 0 -0.088052 -2.064628 -1.668709 36 1 0 -1.750473 -2.615719 -1.401882 37 1 0 -0.402003 -3.464946 -0.634796 38 1 0 -1.000095 1.231877 -1.316822 39 1 0 -2.680044 0.024189 -2.544444 40 1 0 -5.973703 -1.208781 0.922011 41 1 0 -5.077572 -0.298334 -3.166832 42 1 0 -3.619650 1.987731 2.331477 43 1 0 3.059523 -1.180678 3.232078 44 1 0 -3.048000 4.353605 -1.033099 45 1 0 5.093745 -0.861443 2.290916 46 1 0 3.092486 -0.211857 -1.435487 47 1 0 7.227148 -0.212508 1.271148 48 1 0 5.247043 0.436336 -2.475371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710926 4.673638 0.000000 4 O 4.534364 4.239801 6.277420 0.000000 5 N 4.946618 3.356970 6.048020 2.974989 0.000000 6 N 2.557928 5.325657 8.661512 3.073115 4.828747 7 N 5.862472 4.479460 6.298314 2.843793 1.349808 8 N 7.011568 4.491324 5.888891 4.798313 2.184344 9 N 9.333277 12.789782 15.664034 9.440787 11.138265 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550776 2.878362 6.364607 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952965 4.172315 6.371269 2.792284 4.991860 15 C 1.745330 4.152663 7.798574 2.983029 4.281209 16 C 5.202575 1.353659 3.579331 3.718341 3.279068 17 C 6.194443 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235080 9.913315 4.311657 5.633650 19 C 6.509656 2.335064 2.339067 4.848679 4.315572 20 C 7.344472 4.101569 2.349372 4.125495 4.596526 21 C 5.788280 3.378352 5.783888 4.210950 1.340288 22 C 1.712068 5.980103 10.094285 5.038293 5.775311 23 C 7.453295 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603878 11.055693 5.099750 6.617459 25 C 6.978940 4.982172 6.172250 4.057855 2.082776 26 C 4.700953 8.689051 12.358842 6.455207 7.721197 27 C 4.959418 8.021469 10.977114 4.825128 6.741597 28 C 6.071266 9.956289 13.448885 7.373214 8.757771 29 C 6.274979 9.377456 12.186070 5.991791 7.904604 30 C 6.752637 10.270831 13.375271 7.178709 8.844344 31 C 8.176438 11.657243 14.625896 8.403757 10.092686 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253336 3.868233 7.398987 2.520279 2.072735 34 H 3.180023 2.291221 6.433105 3.337617 2.055085 35 H 4.377390 4.998412 6.936506 2.492932 5.170396 36 H 4.823351 4.006339 5.443757 3.067004 5.113608 37 H 3.908474 4.700918 7.049413 3.819857 5.900684 38 H 5.137409 4.527605 6.320615 0.971575 2.519908 39 H 6.387574 4.477586 4.487982 2.324396 3.905691 40 H 6.925849 2.574770 2.601553 5.816208 4.980019 41 H 8.292879 5.180893 2.586984 4.748930 5.424784 42 H 5.645768 2.961080 5.841391 4.859870 2.124633 43 H 2.445002 6.781918 11.049845 6.068050 6.570666 44 H 7.934097 5.977143 6.585552 4.657647 3.120195 45 H 4.433386 8.663260 12.603472 6.945417 7.931034 46 H 4.880080 7.400454 10.050722 3.911992 6.109846 47 H 6.772713 10.812586 14.442371 8.405232 9.648428 48 H 7.094058 9.852419 12.296670 6.158014 8.238409 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000069 2.252669 0.000000 9 N 7.584627 10.834720 12.916049 0.000000 10 C 3.194215 2.957287 4.400515 10.307659 0.000000 11 C 2.476814 4.454009 5.823763 9.998490 1.554026 12 C 3.547421 2.418461 3.593634 10.365652 1.543370 13 C 4.628599 3.288612 4.147153 11.729989 1.526363 14 C 2.979498 5.373907 6.881704 10.002824 2.537746 15 C 1.293521 4.919937 6.446727 8.840630 2.524482 16 C 5.496481 4.074251 4.236197 12.846173 2.558862 17 C 5.429854 3.619116 4.531069 12.087805 2.539147 18 C 1.374995 6.038771 7.785630 6.845786 4.380059 19 C 6.819453 4.964603 4.700316 14.132042 3.846636 20 C 6.765006 4.586854 4.969371 13.434564 3.828263 21 C 6.053862 2.197193 1.319030 12.396296 3.519272 22 C 2.308005 6.442320 7.885301 7.758006 4.737196 23 C 7.341411 5.155275 5.028907 14.374552 4.311337 24 C 2.445362 6.791893 8.700640 5.379526 5.486833 25 C 6.483741 1.320611 1.351415 11.976971 4.057461 26 C 3.731034 7.945966 9.762502 4.820352 6.766374 27 C 2.813730 6.650220 8.743872 4.823101 5.550239 28 C 4.860383 8.826946 10.732119 3.501497 7.862272 29 C 4.194769 7.676718 9.811393 3.503990 6.839524 30 C 5.050894 8.710848 10.759212 2.586587 7.899107 31 C 6.443941 9.855458 11.928249 1.159075 9.216254 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977145 2.711324 4.198533 9.386446 2.147920 34 H 3.942491 3.294437 3.912067 10.968133 2.193712 35 H 2.716927 5.306391 7.078370 9.185659 2.804509 36 H 4.009528 5.447983 6.769324 10.941953 2.747257 37 H 3.226802 6.382293 7.832653 10.061084 3.485010 38 H 3.768412 2.024623 4.126304 9.647558 1.926692 39 H 5.185098 3.571818 4.909190 11.367037 2.702149 40 H 7.561207 5.763787 5.176223 14.983011 4.705574 41 H 7.497357 5.199550 5.614881 13.827607 4.698394 42 H 6.355847 3.221359 2.146397 12.959795 3.911453 43 H 3.346880 7.271232 8.608512 7.731107 5.745602 44 H 7.216750 2.096394 2.142592 12.218618 4.891956 45 H 4.091828 8.317147 9.969880 5.620911 7.052497 46 H 2.428334 5.933434 8.088042 5.642346 4.775021 47 H 5.825006 9.759146 11.597116 3.479686 8.836935 48 H 4.821952 7.846612 10.046445 3.484270 7.171958 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861822 4.479012 17 C 3.530653 3.653553 1.392063 3.568376 4.867125 18 C 3.658291 4.371332 5.852675 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429971 5.995700 5.366322 22 C 3.902430 4.459463 6.131048 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169977 6.492468 24 C 4.914443 5.501158 6.979112 5.285140 3.571651 25 C 5.581810 3.461678 4.002656 6.489713 6.150486 26 C 6.144776 6.621403 8.269692 6.568704 4.715925 27 C 5.179959 5.774628 6.983534 5.293227 4.100222 28 C 7.328223 7.754288 9.364842 7.626022 5.958055 29 C 6.537153 7.042569 8.246555 6.554559 5.481920 30 C 7.501972 7.943382 9.359980 7.624928 6.283418 31 C 8.873260 9.269103 10.655304 8.922731 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155807 2.614239 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745831 3.730909 39 H 3.703451 3.899317 2.122760 3.538925 4.878436 40 H 5.158417 5.039433 3.415549 5.669540 6.460483 41 H 5.578556 5.723178 3.413903 5.318314 6.969985 42 H 4.941074 2.860607 3.749415 6.231307 5.502963 43 H 4.934725 5.316919 7.124214 5.813533 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006830 45 H 6.334588 6.779759 8.538669 6.892020 4.845436 46 H 4.519083 5.192196 6.137583 4.513470 3.686332 47 H 8.268457 8.647587 10.346995 8.606361 6.854277 48 H 6.995148 7.489942 8.494184 6.867057 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739339 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190225 6.804924 4.131261 4.812825 22 C 6.620182 7.215324 1.368360 7.972832 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705521 1.466535 9.215928 9.074607 25 C 4.521433 4.155537 7.319577 5.120161 4.788861 26 C 9.080996 9.059640 2.503940 10.442285 10.426597 27 C 8.057466 7.472845 2.471646 9.349186 8.840930 28 C 10.267262 10.042522 3.769098 11.619249 11.420358 29 C 9.370705 8.632012 3.747967 10.643845 9.987392 30 C 10.402836 9.856774 4.259227 11.716546 11.226893 31 C 11.743535 11.068668 5.686718 13.041333 12.426942 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455207 3.594605 5.440141 5.706280 34 H 2.947666 4.204130 4.614118 4.235900 5.206711 35 H 4.580964 3.791783 4.031487 5.600555 4.956722 36 H 3.415799 2.923457 5.315199 4.191082 3.782416 37 H 4.580923 4.559250 4.307627 5.533353 5.510791 38 H 3.956539 2.865161 4.874892 5.005966 4.173295 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835874 3.389798 1.079580 42 H 3.334749 4.694754 7.032615 4.001124 5.209372 43 H 7.531529 8.246989 2.209022 8.875343 9.505987 44 H 5.390822 4.671947 8.060210 5.861215 5.188253 45 H 9.207642 9.455108 2.734136 10.574129 10.798564 46 H 7.291315 6.512887 2.653293 8.536366 7.867816 47 H 11.198424 11.070650 4.643283 12.560342 12.448112 48 H 9.705414 8.710565 4.612886 10.921144 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776060 0.000000 23 C 4.764653 8.792502 0.000000 24 C 7.847675 2.534264 9.728021 0.000000 25 C 2.083976 7.644007 5.216029 8.073967 0.000000 26 C 8.889442 3.026679 11.028802 1.398222 9.189549 27 C 8.047338 3.762480 9.668258 1.398191 7.930175 28 C 9.956622 4.405712 12.120126 2.416766 10.051017 29 C 9.210151 4.942931 10.891586 2.416757 8.909779 30 C 10.106891 5.207367 12.063347 2.792942 9.928095 31 C 11.354472 6.611674 13.326128 4.220453 11.030714 32 H 4.771385 4.225302 4.816044 5.677279 5.910961 33 H 3.243602 3.768909 6.091358 4.608004 3.877967 34 H 2.645235 4.380481 5.192238 5.889993 4.125361 35 H 6.308968 4.833284 5.727490 4.808712 6.486177 36 H 5.978640 5.788416 4.315957 6.336004 6.422928 37 H 6.866787 4.696293 5.918203 5.337356 7.509298 38 H 3.743985 5.581979 5.059075 5.562386 3.225331 39 H 4.678720 7.179790 3.365266 7.308234 4.239170 40 H 4.578298 8.487913 2.155553 9.943331 5.812667 41 H 5.648257 9.350620 2.135559 9.735982 5.304309 42 H 1.077201 6.800839 4.889271 8.190652 3.140515 43 H 7.491647 1.076197 9.758719 2.940266 8.427000 44 H 3.124390 8.493807 5.744418 8.685454 1.076893 45 H 9.011201 2.731424 11.279804 2.155349 9.531923 46 H 7.442402 4.017646 8.758568 2.137561 7.220019 47 H 10.805630 5.067550 13.111054 3.397111 10.958444 48 H 9.558866 5.880369 11.036008 3.397147 9.038869 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110296 8.060306 7.484088 8.363946 33 H 5.678167 4.916048 6.773080 6.146180 6.979736 34 H 6.899083 6.377880 8.126478 7.687802 8.479623 35 H 6.150582 4.565753 7.074602 5.743887 6.905388 36 H 7.639315 6.260892 8.677009 7.486563 8.615073 37 H 6.509489 5.482715 7.585315 6.720878 7.682258 38 H 6.873411 5.226622 7.725623 6.299130 7.480115 39 H 8.690662 6.897218 9.565418 7.963959 9.247123 40 H 11.112751 10.182995 12.338486 11.505087 12.523716 41 H 11.112523 9.370704 12.031879 10.437422 11.729569 42 H 9.166634 8.548611 10.314529 9.767917 10.593198 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803755 8.399795 10.562418 9.268843 10.321110 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294481 3.328522 0.000000 34 H 9.846675 2.571639 1.773962 0.000000 35 H 8.141003 3.051660 4.215753 4.674947 0.000000 36 H 9.883087 2.508916 4.709124 4.522768 1.771593 37 H 8.980767 2.482551 4.885743 4.825138 1.768737 38 H 8.647594 4.021465 2.527250 3.475705 3.438399 39 H 10.390671 4.256090 4.486577 4.652259 3.442163 40 H 13.875091 4.513952 6.118342 4.702631 6.487310 41 H 12.865161 5.744485 6.555638 6.209517 5.500862 42 H 11.887860 4.687307 3.638435 2.544114 6.700394 43 H 6.623419 5.160313 4.587252 5.141626 5.891206 44 H 11.334402 6.845360 4.764001 5.173198 7.096408 45 H 4.572043 6.840005 5.867600 6.891201 6.631539 46 H 4.589354 5.530703 4.446624 5.899225 3.688221 47 H 2.664816 8.941152 7.651626 8.952912 8.098473 48 H 2.666825 8.004645 6.646416 8.236657 5.947165 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921007 4.783619 0.000000 39 H 3.023022 4.583697 2.405783 0.000000 40 H 5.021516 6.209490 5.975446 4.938088 0.000000 41 H 4.422094 6.188666 4.731797 2.497906 4.283761 42 H 6.214784 6.991689 4.554499 5.339753 4.212583 43 H 6.831470 5.670340 6.556936 8.231800 9.323967 44 H 7.098666 8.263757 3.744276 4.600370 6.581970 45 H 7.972300 6.748427 7.384623 9.197654 11.157193 46 H 5.406842 4.840986 4.341391 5.882823 9.420586 47 H 9.670481 8.509696 8.744791 10.619191 13.242995 48 H 7.709258 7.107703 6.403270 7.938094 11.838655 41 42 43 44 45 41 H 0.000000 42 H 6.130501 0.000000 43 H 10.389268 7.447230 0.000000 44 H 5.505681 4.152652 9.280186 0.000000 45 H 11.556808 9.167480 2.264013 10.224178 0.000000 46 H 8.351939 8.005059 4.767165 7.662306 4.279379 47 H 13.080871 11.118380 4.706559 11.477701 2.452030 48 H 10.373791 10.204453 6.322575 9.286166 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332031192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933671611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000003441 -0.000002006 2 9 0.000000114 -0.000003731 -0.000001414 3 9 0.000000482 -0.000000399 -0.000001855 4 8 -0.000000003 0.000001423 0.000000488 5 7 -0.000000813 -0.000001918 0.000002655 6 7 0.000000366 0.000000285 -0.000001160 7 7 -0.000001028 -0.000000153 0.000003652 8 7 -0.000001301 -0.000002458 0.000004591 9 7 -0.000000111 0.000005544 0.000002178 10 6 0.000000094 -0.000000368 -0.000000329 11 6 0.000000502 -0.000000678 -0.000002146 12 6 -0.000000338 -0.000002021 0.000001188 13 6 0.000000236 -0.000000323 -0.000000774 14 6 0.000000961 0.000001060 -0.000003410 15 6 0.000000338 -0.000001096 -0.000001705 16 6 0.000000165 -0.000002041 -0.000001247 17 6 0.000000170 0.000001272 -0.000000597 18 6 0.000000176 -0.000000571 -0.000000919 19 6 0.000000212 -0.000002119 -0.000001701 20 6 0.000000359 0.000001317 -0.000000881 21 6 -0.000001200 -0.000003025 0.000003344 22 6 0.000000178 -0.000002490 -0.000001337 23 6 0.000000343 -0.000000377 -0.000001612 24 6 0.000000113 0.000000714 -0.000000237 25 6 -0.000001283 -0.000000730 0.000004970 26 6 -0.000000021 0.000000084 -0.000000138 27 6 0.000000135 0.000002601 0.000000335 28 6 -0.000000014 0.000001327 0.000000499 29 6 0.000000051 0.000003876 0.000000883 30 6 -0.000000022 0.000003225 0.000001027 31 6 -0.000000178 0.000004471 0.000001720 32 1 0.000000531 -0.000001990 -0.000002802 33 1 -0.000000547 -0.000001651 0.000001684 34 1 -0.000000393 -0.000003404 0.000000521 35 1 0.000000871 0.000002304 -0.000002747 36 1 0.000001028 0.000001339 -0.000003702 37 1 0.000001271 0.000000736 -0.000004743 38 1 -0.000000385 0.000001479 0.000001776 39 1 0.000000205 0.000002601 -0.000000069 40 1 0.000000281 -0.000003437 -0.000002140 41 1 0.000000410 0.000002616 -0.000000756 42 1 -0.000000985 -0.000004615 0.000002595 43 1 0.000000038 -0.000003457 -0.000001188 44 1 -0.000001482 0.000000326 0.000005976 45 1 0.000000040 -0.000001376 -0.000000540 46 1 0.000000193 0.000003111 0.000000167 47 1 -0.000000098 0.000000816 0.000000597 48 1 0.000000063 0.000005341 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005976 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 3.18D-12 DEPred=-2.69D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00249 0.00371 0.00445 0.00594 Eigenvalues --- 0.00779 0.00913 0.01115 0.01453 0.01592 Eigenvalues --- 0.01830 0.01862 0.01940 0.02109 0.02120 Eigenvalues --- 0.02180 0.02186 0.02204 0.02219 0.02232 Eigenvalues --- 0.02241 0.02243 0.02255 0.02273 0.02282 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02425 Eigenvalues --- 0.02540 0.02602 0.03008 0.03349 0.04049 Eigenvalues --- 0.04828 0.05017 0.05174 0.05498 0.05665 Eigenvalues --- 0.05769 0.05918 0.06098 0.06555 0.07040 Eigenvalues --- 0.07457 0.07850 0.08213 0.09301 0.12732 Eigenvalues --- 0.14844 0.15519 0.15767 0.15977 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16051 0.16089 0.16190 0.16884 0.17487 Eigenvalues --- 0.18370 0.18809 0.20501 0.21898 0.22265 Eigenvalues --- 0.22437 0.23076 0.23315 0.23817 0.23981 Eigenvalues --- 0.24652 0.24713 0.24834 0.25001 0.25207 Eigenvalues --- 0.25241 0.25737 0.26356 0.26651 0.27270 Eigenvalues --- 0.28242 0.29107 0.29846 0.30594 0.31753 Eigenvalues --- 0.32729 0.33158 0.33390 0.34643 0.34953 Eigenvalues --- 0.34991 0.35016 0.35279 0.35393 0.35883 Eigenvalues --- 0.35931 0.35957 0.36011 0.36056 0.36089 Eigenvalues --- 0.36177 0.36219 0.36416 0.36537 0.36634 Eigenvalues --- 0.37694 0.40047 0.41309 0.42345 0.42919 Eigenvalues --- 0.43461 0.44132 0.45093 0.46079 0.46841 Eigenvalues --- 0.46934 0.47294 0.47809 0.48049 0.48284 Eigenvalues --- 0.48663 0.49436 0.49835 0.52522 0.53621 Eigenvalues --- 0.53850 0.54786 0.56084 0.58744 0.61390 Eigenvalues --- 0.65524 0.68887 1.29030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.27858246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27747961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.481595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597328 2.605470 2 9 0 -3.552193 -0.914092 1.745982 3 9 0 -6.931273 -0.946162 -1.482590 4 8 0 -0.781813 0.289177 -1.229426 5 7 0 -2.155330 1.985556 0.792040 6 7 0 1.555547 -1.055264 0.244775 7 7 0 -1.943815 2.720321 -0.320328 8 7 0 -3.759614 3.467973 0.783487 9 7 0 8.629805 0.828559 -1.738318 10 6 0 -1.498920 -0.196721 -0.124171 11 6 0 -0.868844 -1.561532 0.269901 12 6 0 -1.356864 0.807932 1.038792 13 6 0 -2.968063 -0.400395 -0.484619 14 6 0 -0.773307 -2.487945 -0.938990 15 6 0 0.484340 -1.383574 0.891246 16 6 0 -3.928509 -0.752151 0.455806 17 6 0 -3.410413 -0.241541 -1.794936 18 6 0 2.646540 -0.947034 1.074614 19 6 0 -5.262377 -0.941257 0.156311 20 6 0 -4.740101 -0.422354 -2.148878 21 6 0 -3.247938 2.435162 1.424838 22 6 0 2.385730 -1.203367 2.393205 23 6 0 -5.644074 -0.769085 -1.162307 24 6 0 3.940032 -0.573322 0.493288 25 6 0 -2.930781 3.596653 -0.276135 26 6 0 5.115880 -0.571051 1.249861 27 6 0 4.003002 -0.208031 -0.854873 28 6 0 6.321948 -0.210226 0.681435 29 6 0 5.204979 0.153621 -1.433414 30 6 0 6.373611 0.155430 -0.667377 31 6 0 7.618527 0.527027 -1.258893 32 1 0 -1.530338 -1.997883 1.019770 33 1 0 -0.309787 1.097452 1.110593 34 1 0 -1.677501 0.381423 1.984438 35 1 0 -0.088054 -2.064632 -1.668722 36 1 0 -1.750477 -2.615717 -1.401899 37 1 0 -0.402012 -3.464951 -0.634814 38 1 0 -1.000098 1.231871 -1.316833 39 1 0 -2.680052 0.024181 -2.544448 40 1 0 -5.973702 -1.208761 0.922025 41 1 0 -5.077585 -0.298333 -3.166825 42 1 0 -3.619620 1.987734 2.331492 43 1 0 3.059518 -1.180713 3.232071 44 1 0 -3.047997 4.353606 -1.033090 45 1 0 5.093726 -0.861373 2.290938 46 1 0 3.092498 -0.211920 -1.435505 47 1 0 7.227129 -0.212431 1.271177 48 1 0 5.247055 0.436281 -2.475382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946624 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661513 3.073116 4.828736 7 N 5.862483 4.479450 6.298308 2.843794 1.349808 8 N 7.011570 4.491315 5.888897 4.798318 2.184344 9 N 9.333278 12.789772 15.664041 9.440787 11.138244 10 C 3.794064 2.868454 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383417 3.809134 12 C 3.550781 2.878359 6.364609 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172326 6.371275 2.792281 4.991859 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202571 1.353659 3.579331 3.718341 3.279063 17 C 6.194442 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235071 9.913313 4.311661 5.633638 19 C 6.509650 2.335064 2.339067 4.848679 4.315568 20 C 7.344469 4.101569 2.349372 4.125495 4.596529 21 C 5.788280 3.378344 5.783895 4.210954 1.340288 22 C 1.712068 5.980093 10.094280 5.038301 5.775308 23 C 7.453289 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055694 5.099752 6.617442 25 C 6.978948 4.982161 6.172247 4.057859 2.082776 26 C 4.700953 8.689033 12.358838 6.455202 7.721161 27 C 4.959419 8.021468 10.977123 4.825139 6.741602 28 C 6.071266 9.956272 13.448883 7.373210 8.757735 29 C 6.274980 9.377453 12.186080 5.991800 7.904604 30 C 6.752638 10.270821 13.375276 7.178710 8.844325 31 C 8.176439 11.657233 14.625901 8.403758 10.092666 32 H 2.792563 2.406219 6.044669 3.293906 4.038597 33 H 3.253350 3.868233 7.398988 2.520278 2.072735 34 H 3.180020 2.291221 6.433109 3.337617 2.055085 35 H 4.377387 4.998421 6.936517 2.492930 5.170396 36 H 4.823348 4.006354 5.443764 3.066997 5.113608 37 H 3.908468 4.700928 7.049417 3.819856 5.900684 38 H 5.137421 4.527602 6.320612 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905698 40 H 6.925841 2.574770 2.601553 5.816208 4.980013 41 H 8.292876 5.180893 2.586984 4.748930 5.424789 42 H 5.645762 2.961074 5.841405 4.859874 2.124632 43 H 2.445002 6.781907 11.049839 6.068060 6.570665 44 H 7.934107 5.977131 6.585546 4.657651 3.120195 45 H 4.433385 8.663237 12.603464 6.945408 7.930984 46 H 4.880082 7.400461 10.050736 3.912014 6.109873 47 H 6.772712 10.812565 14.442366 8.405224 9.648381 48 H 7.094059 9.852421 12.296685 6.158028 8.238422 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584628 10.834708 12.916025 0.000000 10 C 3.194212 2.957286 4.400518 10.307655 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547407 2.418461 3.593634 10.365632 1.543369 13 C 4.628597 3.288608 4.147157 11.729988 1.526363 14 C 2.979502 5.373906 6.881708 10.002831 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496478 4.074243 4.236195 12.846169 2.558862 17 C 5.429855 3.619116 4.531081 12.087811 2.539147 18 C 1.374995 6.038767 7.785618 6.845786 4.380056 19 C 6.819451 4.964594 4.700314 14.132041 3.846637 20 C 6.765008 4.586853 4.969383 13.434572 3.828263 21 C 6.053849 2.197193 1.319030 12.396270 3.519275 22 C 2.308005 6.442325 7.885294 7.758007 4.737196 23 C 7.341411 5.155269 5.028913 14.374557 4.311337 24 C 2.445362 6.791886 8.700622 5.379526 5.486829 25 C 6.483734 1.320611 1.351415 11.976956 4.057462 26 C 3.731036 7.945937 9.762459 4.820352 6.766363 27 C 2.813728 6.650234 8.743880 4.823101 5.550243 28 C 4.860385 8.826917 10.732076 3.501497 7.862262 29 C 4.194767 7.676728 9.811396 3.503990 6.839526 30 C 5.050895 8.710837 10.759190 2.586587 7.899103 31 C 6.443942 9.855446 11.928225 1.159075 9.216249 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977129 2.711325 4.198532 9.386421 2.147920 34 H 3.942473 3.294437 3.912067 10.968108 2.193712 35 H 2.716931 5.306391 7.078375 9.185666 2.804509 36 H 4.009532 5.447979 6.769330 10.941959 2.747256 37 H 3.226811 6.382292 7.832656 10.061097 3.485010 38 H 3.768412 2.024625 4.126309 9.647556 1.926691 39 H 5.185101 3.571823 4.909206 11.367046 2.702149 40 H 7.561205 5.763777 5.176217 14.983008 4.705574 41 H 7.497359 5.199551 5.614897 13.827619 4.698394 42 H 6.355830 3.221359 2.146397 12.959763 3.911456 43 H 3.346879 7.271241 8.608507 7.731109 5.745603 44 H 7.216746 2.096394 2.142592 12.218607 4.891957 45 H 4.091832 8.317104 9.969818 5.620910 7.052482 46 H 2.428330 5.933473 8.088075 5.642346 4.775034 47 H 5.825008 9.759105 11.597057 3.479686 8.836921 48 H 4.821950 7.846637 10.046466 3.484271 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852673 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429976 5.995704 5.366317 22 C 3.902430 4.459458 6.131046 4.767932 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501141 6.979110 5.285146 3.571651 25 C 5.581810 3.461678 4.002655 6.489715 6.150487 26 C 6.144778 6.621371 8.269683 6.568719 4.715926 27 C 5.179958 5.774627 6.983540 5.293223 4.100221 28 C 7.328225 7.754257 9.364835 7.626036 5.958056 29 C 6.537152 7.042564 8.246560 6.554557 5.481920 30 C 7.501973 7.943363 9.359979 7.624935 6.283419 31 C 8.873261 9.269083 10.655303 8.922738 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146339 3.530756 1.086864 2.710149 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703447 3.899320 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669550 6.460481 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941074 2.860607 3.749422 6.231312 5.502955 43 H 4.934724 5.316917 7.124212 5.813532 3.485994 44 H 6.437029 4.441220 4.786202 7.210401 7.006833 45 H 6.334593 6.779717 8.538657 6.892043 4.845439 46 H 4.519081 5.192212 6.137597 4.513453 3.686330 47 H 8.268459 8.647548 10.346984 8.606380 6.854279 48 H 6.995146 7.489946 8.494194 6.867049 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400171 4.190236 6.804908 4.131263 4.812837 22 C 6.620175 7.215324 1.368360 7.972825 8.486340 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705523 1.466535 9.215925 9.074610 25 C 4.521426 4.155543 7.319571 5.120154 4.788865 26 C 9.080984 9.059637 2.503940 10.442276 10.426595 27 C 8.057469 7.472855 2.471646 9.349190 8.840940 28 C 10.267251 10.042522 3.769098 11.619241 11.420359 29 C 9.370708 8.632023 3.747967 10.643849 9.987404 30 C 10.402831 9.856779 4.259227 11.716544 11.226899 31 C 11.743531 11.068674 5.686718 13.041332 12.426949 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947667 4.204133 4.614098 4.235903 5.206715 35 H 4.580973 3.791789 4.031490 5.600566 4.956729 36 H 3.415812 2.923453 5.315202 4.191095 3.782416 37 H 4.580930 4.559247 4.307634 5.533359 5.510790 38 H 3.956537 2.865160 4.874896 5.005962 4.173294 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694767 7.032593 4.001131 5.209387 43 H 7.531522 8.246990 2.209022 8.875335 9.505986 44 H 5.390813 4.671951 8.060208 5.861205 5.188255 45 H 9.207625 9.455101 2.734137 10.574114 10.798558 46 H 7.291326 6.512904 2.653294 8.536378 7.867832 47 H 11.198410 11.070646 4.643283 12.560330 12.448110 48 H 9.705422 8.710580 4.612886 10.921153 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764660 8.792498 0.000000 24 C 7.847654 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216026 8.073956 0.000000 26 C 8.889397 3.026677 11.028797 1.398222 9.189514 27 C 8.047340 3.762482 9.668266 1.398191 7.930189 28 C 9.956578 4.405711 12.120123 2.416767 10.050983 29 C 9.210148 4.942933 10.891594 2.416757 8.909789 30 C 10.106865 5.207367 12.063350 2.792942 9.928080 31 C 11.354446 6.611674 13.326132 4.220453 11.030698 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768909 6.091358 4.607984 3.877967 34 H 2.645235 4.380467 5.192242 5.889970 4.125361 35 H 6.308971 4.833283 5.727500 4.808717 6.486181 36 H 5.978646 5.788416 4.315965 6.336009 6.422928 37 H 6.866790 4.696293 5.918206 5.337366 7.509300 38 H 3.743989 5.581988 5.059073 5.562387 3.225335 39 H 4.678734 7.179794 3.365266 7.308239 4.239182 40 H 4.578296 8.487904 2.155553 9.943326 5.812656 41 H 5.648272 9.350620 2.135559 9.735988 5.304316 42 H 1.077201 6.800821 4.889283 8.190626 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427005 44 H 3.124390 8.493812 5.744413 8.685448 1.076893 45 H 9.011139 2.731421 11.279795 2.155349 9.531871 46 H 7.442427 4.017649 8.758582 2.137561 7.220059 47 H 10.805572 5.067548 13.111048 3.397111 10.958395 48 H 9.558878 5.880371 11.036021 3.397147 9.038896 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110295 8.060309 7.484088 8.363948 33 H 5.678130 4.916044 6.773043 6.146172 6.979712 34 H 6.899045 6.377872 8.126441 7.687791 8.479598 35 H 6.150596 4.565747 7.074615 5.743884 6.905394 36 H 7.639329 6.260887 8.677022 7.486561 8.615079 37 H 6.509515 5.482709 7.585340 6.720876 7.682271 38 H 6.873400 5.226637 7.725612 6.299142 7.480113 39 H 8.690664 6.897231 9.565421 7.963973 9.247131 40 H 11.112739 10.182998 12.338475 11.505090 12.523712 41 H 11.112525 9.370717 12.031883 10.437437 11.729579 42 H 9.166584 8.548607 10.314480 9.767908 10.593168 43 H 2.920526 4.305738 4.253357 5.305677 5.289063 44 H 9.803723 8.399814 10.562387 9.268858 10.321100 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294457 3.328527 0.000000 34 H 9.846650 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709122 4.522771 1.771593 37 H 8.980779 2.482551 4.885742 4.825137 1.768737 38 H 8.647592 4.021465 2.527250 3.475705 3.438397 39 H 10.390680 4.256083 4.486579 4.652262 3.442164 40 H 13.875087 4.513951 6.118342 4.702633 6.487322 41 H 12.865172 5.744477 6.555640 6.209521 5.500868 42 H 11.887829 4.687308 3.638433 2.544113 6.700398 43 H 6.623421 5.160311 4.587256 5.141614 5.891204 44 H 11.334391 6.845359 4.764001 5.173198 7.096412 45 H 4.572043 6.840011 5.867552 6.891153 6.631559 46 H 4.589354 5.530700 4.446640 5.899233 3.688203 47 H 2.664816 8.941156 7.651581 8.952867 8.098491 48 H 2.666825 8.004642 6.646417 8.236655 5.947155 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783617 0.000000 39 H 3.023011 4.583691 2.405784 0.000000 40 H 5.021532 6.209499 5.975442 4.938088 0.000000 41 H 4.422090 6.188662 4.731796 2.497905 4.283761 42 H 6.214794 6.991692 4.554503 5.339767 4.212586 43 H 6.831469 5.670338 6.556948 8.231804 9.323956 44 H 7.098665 8.263758 3.744280 4.600381 6.581957 45 H 7.972320 6.748465 7.384604 9.197652 11.157176 46 H 5.406827 4.840962 4.341423 5.882842 9.420596 47 H 9.670498 8.509729 8.744774 10.619191 13.242980 48 H 7.709249 7.107691 6.403290 7.938112 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389269 7.447213 0.000000 44 H 5.505687 4.152652 9.280195 0.000000 45 H 11.556806 9.167413 2.264004 10.224129 0.000000 46 H 8.351957 8.005078 4.767170 7.662352 4.279379 47 H 13.080872 11.118317 4.706555 11.477655 2.452029 48 H 10.373810 10.204459 6.322580 9.286201 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334473776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936114226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2276 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003381 -0.000002072 2 9 0.000000102 -0.000003706 -0.000001603 3 9 0.000000440 -0.000000402 -0.000001885 4 8 0.000000021 0.000001443 0.000000451 5 7 -0.000000863 -0.000001818 0.000002789 6 7 0.000000333 0.000000183 -0.000001228 7 7 -0.000000924 -0.000000425 0.000003883 8 7 -0.000001382 -0.000002446 0.000004649 9 7 -0.000000180 0.000005532 0.000002207 10 6 -0.000000026 -0.000000391 -0.000000156 11 6 0.000000481 -0.000000723 -0.000002127 12 6 -0.000000476 -0.000001835 0.000001166 13 6 0.000000115 -0.000000419 -0.000000679 14 6 0.000000946 0.000001024 -0.000003413 15 6 0.000000286 -0.000001081 -0.000001636 16 6 0.000000072 -0.000002087 -0.000001325 17 6 0.000000324 0.000001302 -0.000000431 18 6 0.000000143 -0.000000564 -0.000000916 19 6 0.000000434 -0.000002082 -0.000001689 20 6 0.000000228 0.000001301 -0.000000935 21 6 -0.000000932 -0.000003295 0.000003145 22 6 0.000000154 -0.000002492 -0.000001212 23 6 0.000000376 -0.000000415 -0.000001398 24 6 0.000000135 0.000000721 -0.000000259 25 6 -0.000001397 -0.000000571 0.000004925 26 6 0.000000084 0.000000080 -0.000000094 27 6 0.000000119 0.000002647 0.000000235 28 6 0.000000009 0.000001297 0.000000504 29 6 0.000000037 0.000003894 0.000000893 30 6 -0.000000029 0.000003218 0.000001048 31 6 -0.000000072 0.000004484 0.000001669 32 1 0.000000610 -0.000001974 -0.000002840 33 1 -0.000000561 -0.000001689 0.000001669 34 1 -0.000000377 -0.000003361 0.000000457 35 1 0.000000873 0.000002299 -0.000002757 36 1 0.000001046 0.000001338 -0.000003695 37 1 0.000001263 0.000000741 -0.000004751 38 1 -0.000000366 0.000001538 0.000001732 39 1 0.000000236 0.000002633 -0.000000124 40 1 0.000000312 -0.000003429 -0.000002196 41 1 0.000000383 0.000002631 -0.000000835 42 1 -0.000000986 -0.000004524 0.000002549 43 1 0.000000059 -0.000003440 -0.000001186 44 1 -0.000001482 0.000000371 0.000005922 45 1 0.000000030 -0.000001416 -0.000000526 46 1 0.000000173 0.000003134 0.000000180 47 1 -0.000000106 0.000000793 0.000000587 48 1 0.000000056 0.000005362 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -7.28D-12 DEPred=-8.48D-12 R= 8.58D-01 Trust test= 8.58D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00221 0.00377 0.00440 0.00587 Eigenvalues --- 0.00792 0.00917 0.01107 0.01461 0.01593 Eigenvalues --- 0.01831 0.01863 0.01938 0.02109 0.02120 Eigenvalues --- 0.02180 0.02185 0.02205 0.02220 0.02234 Eigenvalues --- 0.02241 0.02243 0.02255 0.02272 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02429 Eigenvalues --- 0.02542 0.02617 0.02993 0.03334 0.04055 Eigenvalues --- 0.04821 0.04983 0.05166 0.05502 0.05664 Eigenvalues --- 0.05768 0.05905 0.06087 0.06532 0.07040 Eigenvalues --- 0.07442 0.07846 0.08226 0.09297 0.12733 Eigenvalues --- 0.14879 0.15518 0.15757 0.15976 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16056 0.16092 0.16191 0.16875 0.17512 Eigenvalues --- 0.18380 0.18803 0.20469 0.21904 0.22269 Eigenvalues --- 0.22444 0.23062 0.23320 0.23833 0.23976 Eigenvalues --- 0.24650 0.24710 0.24853 0.25006 0.25195 Eigenvalues --- 0.25244 0.25736 0.26368 0.26654 0.27286 Eigenvalues --- 0.28266 0.29163 0.29852 0.30594 0.31773 Eigenvalues --- 0.32721 0.33168 0.33381 0.34612 0.34952 Eigenvalues --- 0.34993 0.35018 0.35282 0.35383 0.35883 Eigenvalues --- 0.35932 0.35958 0.36012 0.36057 0.36087 Eigenvalues --- 0.36171 0.36233 0.36432 0.36539 0.36634 Eigenvalues --- 0.37743 0.40086 0.41277 0.42348 0.42920 Eigenvalues --- 0.43435 0.44187 0.45164 0.46053 0.46713 Eigenvalues --- 0.46936 0.47293 0.47773 0.48053 0.48281 Eigenvalues --- 0.48732 0.49445 0.49826 0.52520 0.53556 Eigenvalues --- 0.53850 0.54757 0.56130 0.58686 0.61391 Eigenvalues --- 0.65519 0.68838 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.41581729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46202207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 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-3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.111151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597315 2.605480 2 9 0 -3.552196 -0.914087 1.745984 3 9 0 -6.931268 -0.946172 -1.482596 4 8 0 -0.781811 0.289175 -1.229422 5 7 0 -2.155333 1.985560 0.792033 6 7 0 1.555547 -1.055262 0.244782 7 7 0 -1.943814 2.720321 -0.320337 8 7 0 -3.759620 3.467974 0.783467 9 7 0 8.629801 0.828561 -1.738325 10 6 0 -1.498920 -0.196720 -0.124167 11 6 0 -0.868844 -1.561529 0.269912 12 6 0 -1.356868 0.807937 1.038793 13 6 0 -2.968061 -0.400397 -0.484618 14 6 0 -0.773306 -2.487948 -0.938974 15 6 0 0.484340 -1.383567 0.891256 16 6 0 -3.928509 -0.752152 0.455806 17 6 0 -3.410409 -0.241548 -1.794936 18 6 0 2.646541 -0.947031 1.074619 19 6 0 -5.262376 -0.941260 0.156309 20 6 0 -4.740096 -0.422364 -2.148881 21 6 0 -3.247945 2.435166 1.424823 22 6 0 2.385734 -1.203357 2.393211 23 6 0 -5.644070 -0.769093 -1.162310 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930782 3.596652 -0.276152 26 6 0 5.115891 -0.571103 1.249847 27 6 0 4.002991 -0.207981 -0.854858 28 6 0 6.321958 -0.210277 0.681419 29 6 0 5.204967 0.153672 -1.433402 30 6 0 6.373609 0.155431 -0.667379 31 6 0 7.618524 0.527028 -1.258899 32 1 0 -1.530337 -1.997877 1.019784 33 1 0 -0.309791 1.097458 1.110595 34 1 0 -1.677507 0.381433 1.984439 35 1 0 -0.088053 -2.064639 -1.668708 36 1 0 -1.750476 -2.615724 -1.401882 37 1 0 -0.402010 -3.464953 -0.634793 38 1 0 -1.000097 1.231867 -1.316835 39 1 0 -2.680047 0.024174 -2.544447 40 1 0 -5.973703 -1.208763 0.922022 41 1 0 -5.077577 -0.298346 -3.166829 42 1 0 -3.619632 1.987741 2.331477 43 1 0 3.059522 -1.180697 3.232077 44 1 0 -3.047995 4.353602 -1.033111 45 1 0 5.093746 -0.861469 2.290912 46 1 0 3.092479 -0.211831 -1.435478 47 1 0 7.227148 -0.212523 1.271147 48 1 0 5.247035 0.436372 -2.475359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534372 4.239801 6.277420 0.000000 5 N 4.946627 3.356963 6.048020 2.974990 0.000000 6 N 2.557928 5.325653 8.661511 3.073114 4.828738 7 N 5.862484 4.479453 6.298311 2.843793 1.349808 8 N 7.011575 4.491316 5.888895 4.798315 2.184344 9 N 9.333277 12.789773 15.664034 9.440782 11.138244 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550784 2.878359 6.364608 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172322 6.371271 2.792283 4.991860 15 C 1.745330 4.152662 7.798573 2.983032 4.281208 16 C 5.202575 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913313 4.311660 5.633644 19 C 6.509655 2.335064 2.339067 4.848679 4.315569 20 C 7.344472 4.101569 2.349372 4.125495 4.596528 21 C 5.788286 3.378344 5.783892 4.210952 1.340288 22 C 1.712068 5.980100 10.094283 5.038300 5.775314 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603872 11.055693 5.099750 6.617448 25 C 6.978951 4.982164 6.172248 4.057857 2.082776 26 C 4.700954 8.689046 12.358842 6.455210 7.721193 27 C 4.959418 8.021460 10.977113 4.825121 6.741575 28 C 6.071266 9.956283 13.448885 7.373215 8.757762 29 C 6.274978 9.377447 12.186069 5.991784 7.904580 30 C 6.752637 10.270823 13.375271 7.178706 8.844327 31 C 8.176438 11.657234 14.625895 8.403753 10.092666 32 H 2.792564 2.406218 6.044671 3.293906 4.038596 33 H 3.253350 3.868232 7.398988 2.520279 2.072735 34 H 3.180027 2.291220 6.433108 3.337617 2.055085 35 H 4.377386 4.998418 6.936512 2.492932 5.170397 36 H 4.823348 4.006348 5.443760 3.067000 5.113608 37 H 3.908467 4.700924 7.049414 3.819857 5.900684 38 H 5.137421 4.527603 6.320611 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905696 40 H 6.925846 2.574770 2.601553 5.816207 4.980015 41 H 8.292879 5.180893 2.586984 4.748930 5.424788 42 H 5.645770 2.961073 5.841398 4.859872 2.124632 43 H 2.445003 6.781915 11.049843 6.068058 6.570671 44 H 7.934109 5.977134 6.585549 4.657649 3.120195 45 H 4.433386 8.663258 12.603472 6.945423 7.931038 46 H 4.880080 7.400444 10.050721 3.911981 6.109818 47 H 6.772713 10.812581 14.442371 8.405235 9.648423 48 H 7.094058 9.852408 12.296669 6.158004 8.238379 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000060 2.252669 0.000000 9 N 7.584627 10.834703 12.916025 0.000000 10 C 3.194212 2.957286 4.400516 10.307652 0.000000 11 C 2.476814 4.454009 5.823764 9.998490 1.554026 12 C 3.547411 2.418461 3.593634 10.365634 1.543370 13 C 4.628596 3.288609 4.147155 11.729984 1.526363 14 C 2.979501 5.373906 6.881706 10.002831 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496479 4.074246 4.236194 12.846167 2.558862 17 C 5.429853 3.619117 4.531077 12.087803 2.539147 18 C 1.374995 6.038770 7.785624 6.845785 4.380057 19 C 6.819451 4.964597 4.700314 14.132038 3.846636 20 C 6.765006 4.586854 4.969379 13.434564 3.828263 21 C 6.053852 2.197193 1.319030 12.396272 3.519273 22 C 2.308005 6.442327 7.885302 7.758006 4.737198 23 C 7.341410 5.155272 5.028910 14.374550 4.311337 24 C 2.445362 6.791887 8.700628 5.379526 5.486829 25 C 6.483735 1.320611 1.351415 11.976951 4.057462 26 C 3.731034 7.945967 9.762497 4.820352 6.766373 27 C 2.813730 6.650200 8.743849 4.823101 5.550231 28 C 4.860383 8.826943 10.732109 3.501497 7.862270 29 C 4.194769 7.676697 9.811367 3.503990 6.839515 30 C 5.050894 8.710834 10.759192 2.586587 7.899101 31 C 6.443941 9.855442 11.928226 1.159075 9.216247 32 H 3.318408 4.922223 5.907713 10.900656 2.133958 33 H 2.977133 2.711325 4.198532 9.386425 2.147920 34 H 3.942479 3.294437 3.912067 10.968113 2.193712 35 H 2.716930 5.306392 7.078373 9.185664 2.804509 36 H 4.009531 5.447981 6.769327 10.941958 2.747256 37 H 3.226809 6.382293 7.832655 10.061097 3.485011 38 H 3.768411 2.024624 4.126306 9.647552 1.926692 39 H 5.185098 3.571822 4.909201 11.367037 2.702149 40 H 7.561205 5.763780 5.176218 14.983006 4.705574 41 H 7.497356 5.199552 5.614892 13.827609 4.698394 42 H 6.355835 3.221359 2.146397 12.959768 3.911454 43 H 3.346880 7.271242 8.608515 7.731107 5.745605 44 H 7.216746 2.096394 2.142592 12.218599 4.891957 45 H 4.091828 8.317157 9.969882 5.620911 7.052499 46 H 2.428335 5.933406 8.088013 5.642346 4.775009 47 H 5.825005 9.759147 11.597110 3.479686 8.836934 48 H 4.821952 7.846582 10.046412 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530651 3.653555 1.392063 3.568374 4.867125 18 C 3.658291 4.371325 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704768 4.808444 2.431123 4.633134 6.120545 21 C 4.792444 2.524494 3.429974 5.995701 5.366319 22 C 3.902430 4.459464 6.131049 4.767931 2.429741 23 C 5.047970 5.070698 2.785001 5.169979 6.492467 24 C 4.914443 5.501147 6.979110 5.285144 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144775 6.621397 8.269691 6.568704 4.715925 27 C 5.179959 5.774608 6.983529 5.293236 4.100222 28 C 7.328223 7.754279 9.364841 7.626023 5.958055 29 C 6.537153 7.042548 8.246549 6.554568 5.481920 30 C 7.501972 7.943366 9.359976 7.624934 6.283418 31 C 8.873260 9.269086 10.655300 8.922737 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155806 2.614239 34 H 2.714524 1.085801 2.893619 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688820 3.745829 3.730913 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578553 5.723180 3.413903 5.318312 6.969985 42 H 4.941073 2.860607 3.749418 6.231309 5.502958 43 H 4.934725 5.316922 7.124215 5.813531 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334588 6.779760 8.538670 6.892017 4.845436 46 H 4.519084 5.192170 6.137576 4.513482 3.686332 47 H 8.268456 8.647581 10.346994 8.606362 6.854277 48 H 6.995148 7.489917 8.494177 6.867069 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739339 0.000000 19 C 1.380095 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190232 6.804916 4.131261 4.812832 22 C 6.620180 7.215326 1.368360 7.972830 8.486342 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705521 1.466535 9.215925 9.074607 25 C 4.521428 4.155541 7.319574 5.120156 4.788864 26 C 9.080994 9.059641 2.503940 10.442283 10.426598 27 C 8.057460 7.472842 2.471646 9.349182 8.840929 28 C 10.267259 10.042523 3.769098 11.619246 11.420359 29 C 9.370699 8.632010 3.747967 10.643840 9.987392 30 C 10.402831 9.856773 4.259227 11.716542 11.226893 31 C 11.743529 11.068667 5.686718 13.041329 12.426942 32 H 2.760640 3.813399 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594598 5.440141 5.706281 34 H 2.947667 4.204132 4.614107 4.235902 5.206714 35 H 4.580970 3.791786 4.031488 5.600561 4.956726 36 H 3.415807 2.923453 5.315200 4.191089 3.782414 37 H 4.580927 4.559247 4.307631 5.533356 5.510789 38 H 3.956536 2.865159 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334750 4.694762 7.032603 4.001126 5.209381 43 H 7.531527 8.246991 2.209022 8.875341 9.505988 44 H 5.390816 4.671950 8.060210 5.861208 5.188256 45 H 9.207641 9.455110 2.734136 10.574127 10.798565 46 H 7.291308 6.512883 2.653293 8.536361 7.867814 47 H 11.198422 11.070651 4.643283 12.560340 12.448114 48 H 9.705407 8.710561 4.612886 10.921139 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764657 8.792501 0.000000 24 C 7.847662 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216027 8.073959 0.000000 26 C 8.889434 3.026679 11.028802 1.398222 9.189548 27 C 8.047314 3.762479 9.668256 1.398191 7.930154 28 C 9.956610 4.405713 12.120126 2.416766 10.051012 29 C 9.210124 4.942931 10.891584 2.416757 8.909755 30 C 10.106870 5.207367 12.063346 2.792942 9.928079 31 C 11.354449 6.611673 13.326127 4.220453 11.030695 32 H 4.771384 4.225301 4.816040 5.677279 5.910960 33 H 3.243602 3.768914 6.091358 4.607991 3.877967 34 H 2.645235 4.380477 5.192241 5.889978 4.125361 35 H 6.308970 4.833282 5.727495 4.808715 6.486180 36 H 5.978643 5.788415 4.315960 6.336007 6.422928 37 H 6.866788 4.696290 5.918203 5.337363 7.509299 38 H 3.743987 5.581990 5.059072 5.562387 3.225333 39 H 4.678729 7.179793 3.365266 7.308235 4.239178 40 H 4.578295 8.487909 2.155553 9.943327 5.812659 41 H 5.648267 9.350621 2.135559 9.735984 5.304315 42 H 1.077201 6.800834 4.889277 8.190636 3.140515 43 H 7.491647 1.076197 9.758718 2.940266 8.427009 44 H 3.124390 8.493815 5.744415 8.685449 1.076893 45 H 9.011200 2.731425 11.279804 2.155349 9.531931 46 H 7.442372 4.017645 8.758565 2.137561 7.219990 47 H 10.805621 5.067550 13.111054 3.397111 10.958443 48 H 9.558833 5.880368 11.036006 3.397147 9.038836 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060306 7.484089 8.363947 33 H 5.678161 4.916022 6.773069 6.146154 6.979717 34 H 6.899073 6.377859 8.126465 7.687780 8.479604 35 H 6.150581 4.565761 7.074602 5.743895 6.905393 36 H 7.639315 6.260899 8.677011 7.486570 8.615077 37 H 6.509491 5.482731 7.585320 6.720894 7.682269 38 H 6.873417 5.226613 7.725626 6.299120 7.480110 39 H 8.690665 6.897217 9.565421 7.963958 9.247124 40 H 11.112748 10.182991 12.338482 11.505082 12.523711 41 H 11.112525 9.370705 12.031882 10.437423 11.729571 42 H 9.166622 8.548586 10.314514 9.767889 10.593175 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803757 8.399775 10.562416 9.268820 10.321096 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294460 3.328525 0.000000 34 H 9.846656 2.571640 1.773962 0.000000 35 H 8.141008 3.051660 4.215750 4.674945 0.000000 36 H 9.883091 2.508916 4.709123 4.522770 1.771593 37 H 8.980779 2.482551 4.885743 4.825138 1.768737 38 H 8.647588 4.021465 2.527252 3.475706 3.438399 39 H 10.390671 4.256085 4.486579 4.652261 3.442163 40 H 13.875086 4.513952 6.118342 4.702632 6.487317 41 H 12.865163 5.744479 6.555640 6.209520 5.500864 42 H 11.887835 4.687306 3.638434 2.544113 6.700396 43 H 6.623419 5.160313 4.587259 5.141624 5.891203 44 H 11.334385 6.845359 4.764001 5.173198 7.096411 45 H 4.572043 6.840005 5.867602 6.891197 6.631535 46 H 4.589354 5.530705 4.446591 5.899201 3.688235 47 H 2.664816 8.941152 7.651619 8.952902 8.098472 48 H 2.666825 8.004646 6.646384 8.236632 5.947176 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783619 0.000000 39 H 3.023014 4.583692 2.405782 0.000000 40 H 5.021525 6.209495 5.975442 4.938088 0.000000 41 H 4.422090 6.188662 4.731794 2.497906 4.283761 42 H 6.214789 6.991689 4.554502 5.339762 4.212582 43 H 6.831468 5.670336 6.556948 8.231804 9.323963 44 H 7.098665 8.263758 3.744277 4.600377 6.581961 45 H 7.972297 6.748424 7.384634 9.197658 11.157190 46 H 5.406852 4.841008 4.341374 5.882820 9.420581 47 H 9.670481 8.509698 8.744797 10.619194 13.242992 48 H 7.709268 7.107724 6.403253 7.938092 11.838650 41 42 43 44 45 41 H 0.000000 42 H 6.130511 0.000000 43 H 10.389270 7.447226 0.000000 44 H 5.505686 4.152652 9.280197 0.000000 45 H 11.556810 9.167475 2.264015 10.224189 0.000000 46 H 8.351939 8.005030 4.767164 7.662278 4.279379 47 H 13.080874 11.118367 4.706560 11.477703 2.452030 48 H 10.373792 10.204421 6.322575 9.286134 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334602085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936242515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003432 -0.000002017 2 9 0.000000106 -0.000003742 -0.000001451 3 9 0.000000458 -0.000000411 -0.000001868 4 8 -0.000000023 0.000001415 0.000000543 5 7 -0.000000827 -0.000001827 0.000002635 6 7 0.000000294 0.000000226 -0.000001173 7 7 -0.000000981 -0.000000162 0.000003684 8 7 -0.000001428 -0.000002505 0.000004678 9 7 -0.000000142 0.000005548 0.000002198 10 6 0.000000061 -0.000000366 -0.000000407 11 6 0.000000488 -0.000000629 -0.000002122 12 6 -0.000000405 -0.000002014 0.000001109 13 6 0.000000174 -0.000000344 -0.000000784 14 6 0.000000975 0.000001052 -0.000003432 15 6 0.000000391 -0.000001100 -0.000001744 16 6 0.000000260 -0.000002041 -0.000001247 17 6 0.000000198 0.000001293 -0.000000545 18 6 0.000000203 -0.000000585 -0.000000927 19 6 0.000000246 -0.000002127 -0.000001645 20 6 0.000000402 0.000001335 -0.000000912 21 6 -0.000001140 -0.000003076 0.000003339 22 6 0.000000146 -0.000002490 -0.000001290 23 6 0.000000299 -0.000000366 -0.000001662 24 6 0.000000142 0.000000727 -0.000000214 25 6 -0.000001189 -0.000000753 0.000004917 26 6 -0.000000011 0.000000068 -0.000000122 27 6 0.000000121 0.000002619 0.000000284 28 6 -0.000000050 0.000001329 0.000000507 29 6 0.000000083 0.000003857 0.000000901 30 6 -0.000000016 0.000003240 0.000000992 31 6 -0.000000142 0.000004457 0.000001697 32 1 0.000000562 -0.000001978 -0.000002803 33 1 -0.000000542 -0.000001654 0.000001665 34 1 -0.000000392 -0.000003426 0.000000564 35 1 0.000000863 0.000002302 -0.000002738 36 1 0.000001048 0.000001345 -0.000003684 37 1 0.000001267 0.000000753 -0.000004745 38 1 -0.000000348 0.000001445 0.000001831 39 1 0.000000181 0.000002586 -0.000000052 40 1 0.000000261 -0.000003447 -0.000002128 41 1 0.000000400 0.000002618 -0.000000745 42 1 -0.000000987 -0.000004554 0.000002589 43 1 0.000000042 -0.000003433 -0.000001185 44 1 -0.000001494 0.000000347 0.000005965 45 1 0.000000032 -0.000001361 -0.000000548 46 1 0.000000178 0.000003102 0.000000173 47 1 -0.000000087 0.000000820 0.000000604 48 1 0.000000059 0.000005339 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005965 RMS 0.000001941 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 0.000000034 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 1.55D-11 DEPred=-8.11D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00234 0.00380 0.00451 0.00586 Eigenvalues --- 0.00784 0.00919 0.01123 0.01456 0.01591 Eigenvalues --- 0.01828 0.01864 0.01941 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02203 0.02219 0.02233 Eigenvalues --- 0.02240 0.02244 0.02255 0.02275 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02434 Eigenvalues --- 0.02542 0.02604 0.03012 0.03363 0.04050 Eigenvalues --- 0.04839 0.05065 0.05164 0.05499 0.05664 Eigenvalues --- 0.05768 0.05906 0.06122 0.06546 0.07035 Eigenvalues --- 0.07473 0.07851 0.08231 0.09295 0.12731 Eigenvalues --- 0.14854 0.15524 0.15760 0.15977 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16049 0.16092 0.16186 0.16900 0.17492 Eigenvalues --- 0.18364 0.18839 0.20555 0.21907 0.22265 Eigenvalues --- 0.22437 0.23085 0.23298 0.23821 0.23975 Eigenvalues --- 0.24672 0.24721 0.24837 0.25004 0.25198 Eigenvalues --- 0.25242 0.25737 0.26398 0.26674 0.27312 Eigenvalues --- 0.28290 0.29127 0.29859 0.30625 0.31805 Eigenvalues --- 0.32703 0.33182 0.33394 0.34653 0.34952 Eigenvalues --- 0.34993 0.35017 0.35285 0.35394 0.35884 Eigenvalues --- 0.35931 0.35956 0.36014 0.36057 0.36086 Eigenvalues --- 0.36175 0.36227 0.36429 0.36539 0.36630 Eigenvalues --- 0.37717 0.40037 0.41320 0.42347 0.42919 Eigenvalues --- 0.43469 0.44109 0.45141 0.46082 0.46756 Eigenvalues --- 0.46932 0.47295 0.47775 0.48050 0.48283 Eigenvalues --- 0.48696 0.49452 0.49836 0.52518 0.53557 Eigenvalues --- 0.53858 0.54788 0.56168 0.58665 0.61365 Eigenvalues --- 0.65611 0.68770 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.97320407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25829460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12628 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33325 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 -0.00000 -0.00000 -1.01679 D11 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0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.502483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597296 2.605474 2 9 0 -3.552198 -0.914119 1.745974 3 9 0 -6.931265 -0.946173 -1.482613 4 8 0 -0.781813 0.289198 -1.229410 5 7 0 -2.155350 1.985555 0.792058 6 7 0 1.555552 -1.055259 0.244774 7 7 0 -1.943827 2.720332 -0.320302 8 7 0 -3.759643 3.467962 0.783500 9 7 0 8.629821 0.828506 -1.738337 10 6 0 -1.498923 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269902 12 6 0 -1.356880 0.807933 1.038808 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487928 -0.938993 15 6 0 0.484344 -1.383560 0.891246 16 6 0 -3.928509 -0.752166 0.455798 17 6 0 -3.410409 -0.241524 -1.794936 18 6 0 2.646544 -0.947022 1.074613 19 6 0 -5.262376 -0.941277 0.156295 20 6 0 -4.740094 -0.422342 -2.148885 21 6 0 -3.247968 2.435148 1.424847 22 6 0 2.385733 -1.203339 2.393206 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573320 0.493283 25 6 0 -2.930799 3.596657 -0.276112 26 6 0 5.115882 -0.571023 1.249863 27 6 0 4.003015 -0.208069 -0.854887 28 6 0 6.321952 -0.210211 0.681434 29 6 0 5.204994 0.153570 -1.433432 30 6 0 6.373622 0.155405 -0.667388 31 6 0 7.618541 0.526987 -1.258909 32 1 0 -1.530330 -1.997880 1.019770 33 1 0 -0.309805 1.097459 1.110618 34 1 0 -1.677521 0.381417 1.984449 35 1 0 -0.088050 -2.064607 -1.668724 36 1 0 -1.750470 -2.615705 -1.401901 37 1 0 -0.401997 -3.464934 -0.634823 38 1 0 -1.000097 1.231892 -1.316809 39 1 0 -2.680047 0.024212 -2.544442 40 1 0 -5.973701 -1.208797 0.922004 41 1 0 -5.077576 -0.298310 -3.166831 42 1 0 -3.619658 1.987709 2.331492 43 1 0 3.059519 -1.180679 3.232073 44 1 0 -3.048012 4.353617 -1.033061 45 1 0 5.093723 -0.861312 2.290950 46 1 0 3.092515 -0.211976 -1.435524 47 1 0 7.227130 -0.212396 1.271181 48 1 0 5.247076 0.436199 -2.475408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534359 4.239801 6.277421 0.000000 5 N 4.946607 3.356970 6.048018 2.974989 0.000000 6 N 2.557928 5.325658 8.661514 3.073119 4.828753 7 N 5.862462 4.479463 6.298314 2.843794 1.349808 8 N 7.011556 4.491327 5.888891 4.798314 2.184344 9 N 9.333279 12.789791 15.664044 9.440801 11.138293 10 C 3.794055 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550766 2.878362 6.364606 2.396789 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172314 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798575 2.983028 4.281210 16 C 5.202570 1.353659 3.579332 3.718341 3.279067 17 C 6.194439 3.607011 3.604234 2.740621 3.636976 18 C 2.535220 6.235079 9.913316 4.311658 5.633651 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344468 4.101569 2.349372 4.125496 4.596522 21 C 5.788269 3.378353 5.783885 4.210950 1.340288 22 C 1.712068 5.980098 10.094283 5.038289 5.775305 23 C 7.453291 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603880 11.055696 5.099754 6.617467 25 C 6.978929 4.982175 6.172251 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455198 7.721171 27 C 4.959420 8.021486 10.977127 4.825155 6.741652 28 C 6.071266 9.956283 13.448885 7.373209 8.757755 29 C 6.274981 9.377473 12.186084 5.991818 7.904660 30 C 6.752639 10.270837 13.375279 7.178720 8.844365 31 C 8.176440 11.657251 14.625904 8.403770 10.092711 32 H 2.792564 2.406213 6.044676 3.293906 4.038596 33 H 3.253325 3.868234 7.398987 2.520279 2.072735 34 H 3.180012 2.291222 6.433104 3.337617 2.055085 35 H 4.377393 4.998410 6.936506 2.492931 5.170395 36 H 4.823353 4.006336 5.443757 3.067003 5.113606 37 H 3.908482 4.700916 7.049414 3.819857 5.900684 38 H 5.137399 4.527607 6.320618 0.971575 2.519907 39 H 6.387571 4.477586 4.487982 2.324396 3.905688 40 H 6.925843 2.574769 2.601554 5.816208 4.980018 41 H 8.292876 5.180893 2.586984 4.748931 5.424781 42 H 5.645756 2.961079 5.841386 4.859869 2.124632 43 H 2.445002 6.781913 11.049842 6.068048 6.570660 44 H 7.934087 5.977146 6.585554 4.657650 3.120195 45 H 4.433385 8.663241 12.603464 6.945397 7.930977 46 H 4.880084 7.400482 10.050742 3.912042 6.109938 47 H 6.772712 10.812574 14.442367 8.405220 9.648392 48 H 7.094060 9.852444 12.296690 6.158054 8.238492 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834753 12.916084 0.000000 10 C 3.194219 2.957289 4.400516 10.307671 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547427 2.418461 3.593634 10.365672 1.543369 13 C 4.628601 3.288613 4.147154 11.730000 1.526363 14 C 2.979496 5.373908 6.881705 10.002818 2.537745 15 C 1.293521 4.919938 6.446728 8.840631 2.524482 16 C 5.496483 4.074253 4.236199 12.846183 2.558862 17 C 5.429857 3.619116 4.531069 12.087816 2.539147 18 C 1.374995 6.038773 7.785632 6.845786 4.380060 19 C 6.819454 4.964604 4.700317 14.132052 3.846636 20 C 6.765009 4.586854 4.969369 13.434575 3.828263 21 C 6.053868 2.197193 1.319030 12.396326 3.519272 22 C 2.308005 6.442314 7.885293 7.758008 4.737192 23 C 7.341413 5.155275 5.028906 14.374562 4.311337 24 C 2.445362 6.791903 8.700649 5.379527 5.486837 25 C 6.483748 1.320611 1.351415 11.977007 4.057463 26 C 3.731037 7.945938 9.762471 4.820352 6.766365 27 C 2.813727 6.650282 8.743934 4.823101 5.550262 28 C 4.860385 8.826928 10.732099 3.501497 7.862268 29 C 4.194767 7.676782 9.811458 3.503990 6.839546 30 C 5.050895 8.710871 10.759237 2.586587 7.899116 31 C 6.443942 9.855487 11.928279 1.159075 9.216264 32 H 3.318407 4.922225 5.907714 10.900655 2.133958 33 H 2.977153 2.711324 4.198532 9.386469 2.147921 34 H 3.942495 3.294437 3.912067 10.968151 2.193712 35 H 2.716927 5.306392 7.078370 9.185654 2.804508 36 H 4.009528 5.447984 6.769324 10.941948 2.747256 37 H 3.226799 6.382294 7.832654 10.061070 3.485010 38 H 3.768414 2.024625 4.126306 9.647577 1.926692 39 H 5.185102 3.571818 4.909189 11.367049 2.702149 40 H 7.561208 5.763789 5.176225 14.983020 4.705573 41 H 7.497360 5.199549 5.614879 13.827619 4.698394 42 H 6.355852 3.221359 2.146397 12.959823 3.911452 43 H 3.346879 7.271226 8.608504 7.731110 5.745599 44 H 7.216758 2.096394 2.142592 12.218658 4.891959 45 H 4.091834 8.317086 9.969810 5.620910 7.052478 46 H 2.428329 5.933540 8.088145 5.642346 4.775060 47 H 5.825008 9.759107 11.597071 3.479687 8.836924 48 H 4.821949 7.846709 10.046545 3.484271 7.171990 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861821 4.479012 17 C 3.530654 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371333 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792444 2.524494 3.429970 5.995699 5.366322 22 C 3.902430 4.459457 6.131046 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979116 5.285139 3.571651 25 C 5.581811 3.461678 4.002658 6.489715 6.150487 26 C 6.144779 6.621383 8.269685 6.568719 4.715927 27 C 5.179958 5.774671 6.983553 5.293205 4.100221 28 C 7.328226 7.754276 9.364839 7.626033 5.958057 29 C 6.537152 7.042610 8.246573 6.554539 5.481920 30 C 7.501974 7.943397 9.359988 7.624924 6.283419 31 C 8.873261 9.269121 10.655314 8.922726 7.692212 32 H 1.090999 2.811234 2.623400 2.156386 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997315 35 H 2.149651 4.146342 3.530748 1.086864 2.710150 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419910 2.688825 3.745831 3.730907 39 H 3.703452 3.899316 2.122760 3.538926 4.878437 40 H 5.158416 5.039432 3.415549 5.669538 6.460482 41 H 5.578557 5.723177 3.413902 5.318316 6.969986 42 H 4.941072 2.860606 3.749411 6.231305 5.502963 43 H 4.934724 5.316914 7.124211 5.813535 3.485995 44 H 6.437031 4.441220 4.786207 7.210402 7.006832 45 H 6.334594 6.779714 8.538654 6.892051 4.845440 46 H 4.519080 5.192268 6.137615 4.513426 3.686330 47 H 8.268460 8.647560 10.346986 8.606381 6.854279 48 H 6.995145 7.490003 8.494211 6.867024 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190222 6.804925 4.131260 4.812822 22 C 6.620178 7.215322 1.368360 7.972829 8.486339 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705525 1.466535 9.215931 9.074610 25 C 4.521436 4.155537 7.319579 5.120164 4.788861 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057482 7.472862 2.471646 9.349201 8.840945 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370722 8.632031 3.747967 10.643860 9.987409 30 C 10.402843 9.856783 4.259228 11.716553 11.226901 31 C 11.743543 11.068679 5.686719 13.041342 12.426952 32 H 2.760640 3.813404 4.307388 3.973684 4.777581 33 H 4.116421 4.455206 3.594607 5.440141 5.706279 34 H 2.947665 4.204129 4.614119 4.235900 5.206710 35 H 4.580963 3.791784 4.031489 5.600554 4.956723 36 H 3.415798 2.923458 5.315200 4.191081 3.782417 37 H 4.580922 4.559251 4.307628 5.533352 5.510792 38 H 3.956541 2.865164 4.874890 5.005969 4.173298 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401568 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334746 4.694750 7.032616 4.001120 5.209367 43 H 7.531525 8.246987 2.209022 8.875340 9.505985 44 H 5.390825 4.671949 8.060212 5.861218 5.188255 45 H 9.207626 9.455097 2.734137 10.574116 10.798555 46 H 7.291343 6.512915 2.653294 8.536390 7.867839 47 H 11.198414 11.070644 4.643283 12.560334 12.448107 48 H 9.705439 8.710591 4.612886 10.921167 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764650 8.792499 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083977 7.644000 5.216029 8.073976 0.000000 26 C 8.889413 3.026677 11.028798 1.398222 9.189518 27 C 8.047393 3.762483 9.668272 1.398191 7.930240 28 C 9.956604 4.405711 12.120125 2.416767 10.050998 29 C 9.210208 4.942934 10.891601 2.416757 8.909847 30 C 10.106912 5.207368 12.063355 2.792942 9.928120 31 C 11.354498 6.611675 13.326138 4.220454 11.030745 32 H 4.771384 4.225301 4.816045 5.677279 5.910962 33 H 3.243602 3.768903 6.091357 4.608013 3.877966 34 H 2.645235 4.380476 5.192237 5.889998 4.125362 35 H 6.308967 4.833287 5.727490 4.808713 6.486178 36 H 5.978638 5.788418 4.315957 6.336004 6.422929 37 H 6.866787 4.696298 5.918203 5.337353 7.509300 38 H 3.743985 5.581972 5.059078 5.562389 3.225333 39 H 4.678718 7.179789 3.365266 7.308239 4.239170 40 H 4.578297 8.487908 2.155554 9.943333 5.812669 41 H 5.648253 9.350618 2.135559 9.735987 5.304308 42 H 1.077201 6.800832 4.889265 8.190659 3.140515 43 H 7.491640 1.076197 9.758716 2.940267 8.426993 44 H 3.124390 8.493800 5.744420 8.685464 1.076893 45 H 9.011138 2.731419 11.279794 2.155350 9.531855 46 H 7.442494 4.017651 8.758590 2.137561 7.220127 47 H 10.805590 5.067547 13.111048 3.397111 10.958400 48 H 9.558952 5.880373 11.036030 3.397147 9.038974 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427513 32 H 6.801543 6.110293 8.060308 7.484085 8.363946 33 H 5.678143 4.916100 6.773065 6.146229 6.979755 34 H 6.899064 6.377916 8.126466 7.687838 8.479636 35 H 6.150598 4.565729 7.074614 5.743866 6.905385 36 H 7.639330 6.260873 8.677020 7.486545 8.615070 37 H 6.509513 5.482676 7.585331 6.720841 7.682248 38 H 6.873391 5.226662 7.725610 6.299170 7.480128 39 H 8.690659 6.897236 9.565418 7.963978 9.247133 40 H 11.112744 10.183009 12.338482 11.505101 12.523721 41 H 11.112522 9.370718 12.031880 10.437438 11.729578 42 H 9.166608 8.548661 10.314513 9.767969 10.593218 43 H 2.920524 4.305740 4.253356 5.305679 5.289064 44 H 9.803723 8.399863 10.562398 9.268916 10.321138 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294502 3.328522 0.000000 34 H 9.846691 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215754 4.674947 0.000000 36 H 9.883082 2.508916 4.709124 4.522767 1.771593 37 H 8.980754 2.482551 4.885744 4.825139 1.768737 38 H 8.647610 4.021465 2.527247 3.475703 3.438399 39 H 10.390682 4.256091 4.486576 4.652258 3.442164 40 H 13.875098 4.513951 6.118342 4.702630 6.487308 41 H 12.865172 5.744486 6.555637 6.209516 5.500863 42 H 11.887885 4.687305 3.638434 2.544113 6.700392 43 H 6.623422 5.160312 4.587246 5.141620 5.891209 44 H 11.334436 6.845362 4.764000 5.173198 7.096410 45 H 4.572043 6.840012 5.867545 6.891159 6.631570 46 H 4.589354 5.530698 4.446712 5.899286 3.688173 47 H 2.664816 8.941156 7.651594 8.952886 8.098494 48 H 2.666825 8.004639 6.646487 8.236709 5.947130 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921008 4.783619 0.000000 39 H 3.023024 4.583699 2.405786 0.000000 40 H 5.021514 6.209488 5.975448 4.938089 0.000000 41 H 4.422096 6.188668 4.731800 2.497906 4.283761 42 H 6.214781 6.991687 4.554499 5.339749 4.212579 43 H 6.831472 5.670344 6.556928 8.231798 9.323962 44 H 7.098669 8.263760 3.744280 4.600371 6.581974 45 H 7.972328 6.748477 7.384584 9.197645 11.157178 46 H 5.406805 4.840916 4.341465 5.882852 9.420608 47 H 9.670499 8.509726 8.744766 10.619186 13.242986 48 H 7.709228 7.107646 6.403332 7.938122 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130495 0.000000 43 H 10.389267 7.447224 0.000000 44 H 5.505681 4.152651 9.280179 0.000000 45 H 11.556802 9.167420 2.264000 10.224108 0.000000 46 H 8.351961 8.005142 4.767173 7.662420 4.279379 47 H 13.080868 11.118342 4.706554 11.477654 2.452029 48 H 10.373813 10.204531 6.322582 9.286281 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328250570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929891007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2423 922. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 753. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003441 -0.000002154 2 9 0.000000080 -0.000003707 -0.000001607 3 9 0.000000561 -0.000000389 -0.000001804 4 8 0.000000038 0.000001392 0.000000470 5 7 -0.000000663 -0.000001696 0.000002577 6 7 0.000000535 0.000000236 -0.000001349 7 7 -0.000000977 -0.000000530 0.000003916 8 7 -0.000001398 -0.000002382 0.000004557 9 7 -0.000000046 0.000005642 0.000002142 10 6 -0.000000033 -0.000000363 -0.000000279 11 6 0.000000465 -0.000000735 -0.000002101 12 6 -0.000000423 -0.000001735 0.000001185 13 6 0.000000255 -0.000000367 -0.000000726 14 6 0.000000937 0.000000998 -0.000003410 15 6 0.000000062 -0.000001119 -0.000001394 16 6 -0.000000127 -0.000002150 -0.000001219 17 6 0.000000305 0.000001270 -0.000000479 18 6 0.000000128 -0.000000602 -0.000000844 19 6 0.000000617 -0.000002060 -0.000001568 20 6 0.000000211 0.000001304 -0.000000877 21 6 -0.000001103 -0.000003245 0.000003288 22 6 0.000000252 -0.000002402 -0.000001331 23 6 0.000000216 -0.000000421 -0.000001614 24 6 0.000000118 0.000000700 -0.000000217 25 6 -0.000001380 -0.000000609 0.000005028 26 6 -0.000000007 0.000000039 -0.000000070 27 6 0.000000157 0.000002654 0.000000260 28 6 0.000000153 0.000001319 0.000000509 29 6 -0.000000064 0.000003925 0.000000826 30 6 -0.000000034 0.000003249 0.000001066 31 6 -0.000000234 0.000004322 0.000001769 32 1 0.000000597 -0.000001973 -0.000002890 33 1 -0.000000587 -0.000001683 0.000001690 34 1 -0.000000391 -0.000003394 0.000000460 35 1 0.000000897 0.000002306 -0.000002781 36 1 0.000001041 0.000001334 -0.000003698 37 1 0.000001273 0.000000746 -0.000004741 38 1 -0.000000439 0.000001540 0.000001692 39 1 0.000000236 0.000002634 -0.000000122 40 1 0.000000248 -0.000003419 -0.000002229 41 1 0.000000415 0.000002618 -0.000000832 42 1 -0.000000990 -0.000004543 0.000002631 43 1 0.000000027 -0.000003456 -0.000001194 44 1 -0.000001435 0.000000307 0.000005936 45 1 0.000000028 -0.000001418 -0.000000557 46 1 0.000000199 0.000003141 0.000000192 47 1 -0.000000126 0.000000793 0.000000569 48 1 0.000000066 0.000005367 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001943 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 0.000000060 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 2.14D-11 DEPred=-1.50D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00245 0.00371 0.00432 0.00583 Eigenvalues --- 0.00785 0.00911 0.01098 0.01474 0.01592 Eigenvalues --- 0.01832 0.01861 0.01941 0.02110 0.02120 Eigenvalues --- 0.02180 0.02185 0.02204 0.02218 0.02234 Eigenvalues --- 0.02239 0.02243 0.02255 0.02274 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02433 Eigenvalues --- 0.02542 0.02614 0.02996 0.03334 0.04053 Eigenvalues --- 0.04814 0.04968 0.05165 0.05505 0.05662 Eigenvalues --- 0.05769 0.05896 0.06109 0.06537 0.07055 Eigenvalues --- 0.07438 0.07842 0.08242 0.09279 0.12727 Eigenvalues --- 0.14810 0.15506 0.15760 0.15975 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16054 0.16093 0.16184 0.16881 0.17518 Eigenvalues --- 0.18358 0.18810 0.20484 0.21913 0.22274 Eigenvalues --- 0.22441 0.23060 0.23301 0.23833 0.23972 Eigenvalues --- 0.24638 0.24716 0.24852 0.25006 0.25186 Eigenvalues --- 0.25250 0.25736 0.26384 0.26652 0.27339 Eigenvalues --- 0.28270 0.29201 0.29865 0.30593 0.31819 Eigenvalues --- 0.32738 0.33144 0.33374 0.34645 0.34951 Eigenvalues --- 0.34993 0.35019 0.35285 0.35379 0.35881 Eigenvalues --- 0.35932 0.35958 0.36009 0.36058 0.36086 Eigenvalues --- 0.36175 0.36234 0.36423 0.36542 0.36628 Eigenvalues --- 0.37758 0.40053 0.41285 0.42348 0.42919 Eigenvalues --- 0.43446 0.44208 0.45145 0.46057 0.46706 Eigenvalues --- 0.46932 0.47286 0.47750 0.48053 0.48285 Eigenvalues --- 0.48716 0.49463 0.49857 0.52515 0.53565 Eigenvalues --- 0.53874 0.54722 0.56167 0.58646 0.61326 Eigenvalues --- 0.65390 0.68799 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.07273123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40580 0.59420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.376233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597325 2.605473 2 9 0 -3.552193 -0.914092 1.745983 3 9 0 -6.931272 -0.946164 -1.482591 4 8 0 -0.781813 0.289175 -1.229425 5 7 0 -2.155330 1.985557 0.792037 6 7 0 1.555547 -1.055264 0.244777 7 7 0 -1.943816 2.720319 -0.320334 8 7 0 -3.759614 3.467975 0.783481 9 7 0 8.629803 0.828562 -1.738319 10 6 0 -1.498920 -0.196721 -0.124171 11 6 0 -0.868844 -1.561531 0.269904 12 6 0 -1.356865 0.807933 1.038791 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773306 -2.487947 -0.938985 15 6 0 0.484340 -1.383572 0.891249 16 6 0 -3.928508 -0.752152 0.455806 17 6 0 -3.410412 -0.241542 -1.794936 18 6 0 2.646540 -0.947034 1.074615 19 6 0 -5.262377 -0.941258 0.156311 20 6 0 -4.740100 -0.422356 -2.148879 21 6 0 -3.247937 2.435166 1.424834 22 6 0 2.385731 -1.203364 2.393207 23 6 0 -5.644073 -0.769087 -1.162307 24 6 0 3.940032 -0.573322 0.493288 25 6 0 -2.930781 3.596652 -0.276142 26 6 0 5.115883 -0.571068 1.249856 27 6 0 4.002998 -0.208014 -0.854868 28 6 0 6.321951 -0.210242 0.681430 29 6 0 5.204974 0.153639 -1.433410 30 6 0 6.373610 0.155431 -0.667377 31 6 0 7.618525 0.527028 -1.258894 32 1 0 -1.530338 -1.997882 1.019774 33 1 0 -0.309788 1.097453 1.110592 34 1 0 -1.677502 0.381426 1.984437 35 1 0 -0.088052 -2.064635 -1.668717 36 1 0 -1.750476 -2.615720 -1.401895 37 1 0 -0.402012 -3.464953 -0.634807 38 1 0 -1.000099 1.231868 -1.316835 39 1 0 -2.680051 0.024180 -2.544448 40 1 0 -5.973702 -1.208763 0.922025 41 1 0 -5.077584 -0.298335 -3.166826 42 1 0 -3.619619 1.987741 2.331490 43 1 0 3.059518 -1.180707 3.232073 44 1 0 -3.047998 4.353602 -1.033100 45 1 0 5.093732 -0.861405 2.290930 46 1 0 3.092491 -0.211890 -1.435495 47 1 0 7.227135 -0.212461 1.271168 48 1 0 5.247048 0.436312 -2.475374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946625 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073116 4.828736 7 N 5.862483 4.479451 6.298306 2.843793 1.349808 8 N 7.011571 4.491318 5.888898 4.798318 2.184344 9 N 9.333278 12.789771 15.664039 9.440785 11.138242 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550782 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202571 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235071 9.913313 4.311661 5.633639 19 C 6.509651 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788281 3.378348 5.783897 4.210955 1.340288 22 C 1.712068 5.980094 10.094281 5.038300 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055694 5.099752 6.617443 25 C 6.978949 4.982163 6.172246 4.057858 2.082776 26 C 4.700953 8.689036 12.358839 6.455205 7.721170 27 C 4.959419 8.021464 10.977120 4.825133 6.741591 28 C 6.071266 9.956274 13.448884 7.373211 8.757743 29 C 6.274979 9.377450 12.186077 5.991794 7.904595 30 C 6.752638 10.270820 13.375274 7.178709 8.844324 31 C 8.176439 11.657232 14.625900 8.403756 10.092664 32 H 2.792564 2.406217 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520278 2.072735 34 H 3.180022 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998419 6.936518 2.492931 5.170397 36 H 4.823348 4.006351 5.443765 3.066997 5.113608 37 H 3.908468 4.700925 7.049417 3.819856 5.900684 38 H 5.137421 4.527603 6.320610 0.971575 2.519911 39 H 6.387576 4.477586 4.487982 2.324396 3.905697 40 H 6.925841 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424788 42 H 5.645763 2.961081 5.841409 4.859875 2.124633 43 H 2.445002 6.781908 11.049840 6.068060 6.570666 44 H 7.934108 5.977133 6.585543 4.657650 3.120195 45 H 4.433386 8.663242 12.603467 6.945413 7.931001 46 H 4.880081 7.400454 10.050732 3.912003 6.109853 47 H 6.772712 10.812569 14.442368 8.405227 9.648393 48 H 7.094059 9.852416 12.296680 6.158020 8.238406 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834706 12.916022 0.000000 10 C 3.194211 2.957285 4.400518 10.307653 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365631 1.543370 13 C 4.628597 3.288606 4.147158 11.729987 1.526363 14 C 2.979502 5.373905 6.881709 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074242 4.236197 12.846168 2.558862 17 C 5.429855 3.619113 4.531081 12.087809 2.539147 18 C 1.374995 6.038768 7.785618 6.845786 4.380056 19 C 6.819451 4.964593 4.700316 14.132040 3.846636 20 C 6.765008 4.586849 4.969382 13.434570 3.828263 21 C 6.053849 2.197193 1.319030 12.396267 3.519276 22 C 2.308005 6.442326 7.885295 7.758007 4.737197 23 C 7.341411 5.155267 5.028914 14.374555 4.311337 24 C 2.445362 6.791886 8.700623 5.379526 5.486829 25 C 6.483735 1.320611 1.351415 11.976953 4.057462 26 C 3.731035 7.945947 9.762470 4.820352 6.766366 27 C 2.813729 6.650223 8.743868 4.823101 5.550239 28 C 4.860384 8.826926 10.732084 3.501497 7.862264 29 C 4.194768 7.676717 9.811385 3.503990 6.839522 30 C 5.050895 8.710836 10.759189 2.586587 7.899102 31 C 6.443942 9.855445 11.928223 1.159075 9.216248 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977129 2.711326 4.198532 9.386421 2.147920 34 H 3.942474 3.294437 3.912067 10.968108 2.193712 35 H 2.716930 5.306391 7.078376 9.185665 2.804510 36 H 4.009531 5.447978 6.769330 10.941959 2.747256 37 H 3.226811 6.382291 7.832657 10.061098 3.485010 38 H 3.768412 2.024624 4.126309 9.647555 1.926691 39 H 5.185101 3.571819 4.909204 11.367044 2.702149 40 H 7.561205 5.763776 5.176220 14.983007 4.705574 41 H 7.497359 5.199547 5.614896 13.827617 4.698394 42 H 6.355831 3.221359 2.146397 12.959760 3.911458 43 H 3.346880 7.271242 8.608508 7.731108 5.745604 44 H 7.216746 2.096394 2.142592 12.218604 4.891956 45 H 4.091831 8.317122 9.969837 5.620910 7.052488 46 H 2.428332 5.933450 8.088053 5.642346 4.775025 47 H 5.825007 9.759119 11.597072 3.479686 8.836926 48 H 4.821950 7.846618 10.046446 3.484270 7.171958 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371320 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431123 4.633137 6.120546 21 C 4.792446 2.524494 3.429978 5.995705 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501142 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621379 8.269686 6.568714 4.715926 27 C 5.179958 5.774619 6.983536 5.293227 4.100222 28 C 7.328224 7.754263 9.364837 7.626032 5.958056 29 C 6.537152 7.042557 8.246556 6.554561 5.481920 30 C 7.501973 7.943362 9.359977 7.624934 6.283419 31 C 8.873260 9.269083 10.655302 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669549 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969985 42 H 4.941076 2.860607 3.749426 6.231315 5.502956 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779730 8.538661 6.892034 4.845438 46 H 4.519082 5.192197 6.137590 4.513463 3.686331 47 H 8.268458 8.647558 10.346987 8.606374 6.854278 48 H 6.995146 7.489935 8.494188 6.867055 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190237 6.804909 4.131266 4.812838 22 C 6.620176 7.215325 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705523 1.466535 9.215924 9.074609 25 C 4.521427 4.155540 7.319572 5.120154 4.788862 26 C 9.080987 9.059639 2.503940 10.442277 10.426597 27 C 8.057465 7.472851 2.471646 9.349187 8.840937 28 C 10.267253 10.042523 3.769098 11.619242 11.420359 29 C 9.370704 8.632019 3.747967 10.643846 9.987401 30 C 10.402831 9.856778 4.259227 11.716543 11.226898 31 C 11.743530 11.068672 5.686718 13.041331 12.426947 32 H 2.760638 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594592 5.440141 5.706280 34 H 2.947667 4.204132 4.614100 4.235902 5.206714 35 H 4.580973 3.791790 4.031489 5.600566 4.956731 36 H 3.415810 2.923454 5.315201 4.191094 3.782417 37 H 4.580928 4.559248 4.307634 5.533358 5.510791 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334759 4.694770 7.032594 4.001137 5.209391 43 H 7.531523 8.246990 2.209022 8.875336 9.505987 44 H 5.390813 4.671947 8.060208 5.861204 5.188251 45 H 9.207629 9.455105 2.734137 10.574118 10.798561 46 H 7.291320 6.512897 2.653293 8.536372 7.867827 47 H 11.198413 11.070648 4.643284 12.560332 12.448112 48 H 9.705416 8.710574 4.612886 10.921148 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847654 2.534264 9.728021 0.000000 25 C 2.083976 7.644009 5.216025 8.073957 0.000000 26 C 8.889407 3.026678 11.028799 1.398222 9.189525 27 C 8.047329 3.762481 9.668263 1.398191 7.930177 28 C 9.956585 4.405712 12.120124 2.416767 10.050992 29 C 9.210138 4.942933 10.891591 2.416757 8.909777 30 C 10.106864 5.207367 12.063349 2.792942 9.928079 31 C 11.354444 6.611674 13.326131 4.220453 11.030696 32 H 4.771387 4.225301 4.816039 5.677280 5.910959 33 H 3.243601 3.768910 6.091358 4.607985 3.877968 34 H 2.645235 4.380470 5.192241 5.889971 4.125361 35 H 6.308973 4.833282 5.727501 4.808716 6.486181 36 H 5.978648 5.788416 4.315965 6.336008 6.422927 37 H 6.866791 4.696293 5.918205 5.337366 7.509299 38 H 3.743989 5.581990 5.059071 5.562387 3.225334 39 H 4.678734 7.179794 3.365265 7.308239 4.239178 40 H 4.578300 8.487905 2.155553 9.943326 5.812657 41 H 5.648272 9.350620 2.135559 9.735987 5.304313 42 H 1.077201 6.800822 4.889288 8.190626 3.140515 43 H 7.491638 1.076197 9.758715 2.940266 8.427006 44 H 3.124390 8.493813 5.744410 8.685448 1.076893 45 H 9.011157 2.731422 11.279798 2.155349 9.531891 46 H 7.442407 4.017647 8.758576 2.137561 7.220035 47 H 10.805585 5.067549 13.111050 3.397111 10.958411 48 H 9.558861 5.880370 11.036017 3.397147 9.038875 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678139 4.916035 6.773050 6.146164 6.979712 34 H 6.899053 6.377866 8.126448 7.687786 8.479599 35 H 6.150590 4.565751 7.074610 5.743887 6.905393 36 H 7.639324 6.260891 8.677018 7.486563 8.615078 37 H 6.509508 5.482717 7.585334 6.720883 7.682271 38 H 6.873407 5.226629 7.725617 6.299135 7.480113 39 H 8.690665 6.897228 9.565422 7.963969 9.247129 40 H 11.112741 10.182995 12.338477 11.505087 12.523711 41 H 11.112526 9.370714 12.031884 10.437433 11.729577 42 H 9.166593 8.548597 10.314487 9.767899 10.593167 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803735 8.399801 10.562397 9.268845 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294456 3.328526 0.000000 34 H 9.846651 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674944 0.000000 36 H 9.883092 2.508917 4.709121 4.522770 1.771593 37 H 8.980780 2.482550 4.885742 4.825137 1.768737 38 H 8.647591 4.021465 2.527252 3.475706 3.438398 39 H 10.390678 4.256084 4.486578 4.652261 3.442167 40 H 13.875086 4.513951 6.118342 4.702633 6.487321 41 H 12.865170 5.744478 6.555639 6.209520 5.500870 42 H 11.887827 4.687311 3.638432 2.544113 6.700401 43 H 6.623420 5.160312 4.587256 5.141616 5.891203 44 H 11.334389 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840009 5.867568 6.891167 6.631550 46 H 4.589354 5.530702 4.446622 5.899221 3.688213 47 H 2.664816 8.941155 7.651592 8.952878 8.098484 48 H 2.666825 8.004644 6.646404 8.236646 5.947162 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405782 0.000000 40 H 5.021530 6.209497 5.975442 4.938088 0.000000 41 H 4.422092 6.188664 4.731794 2.497905 4.283761 42 H 6.214797 6.991694 4.554504 5.339769 4.212592 43 H 6.831469 5.670338 6.556949 8.231805 9.323957 44 H 7.098663 8.263757 3.744278 4.600376 6.581957 45 H 7.972312 6.748452 7.384615 9.197655 11.157180 46 H 5.406835 4.840978 4.341407 5.882836 9.420590 47 H 9.670492 8.509719 8.744782 10.619193 13.242984 48 H 7.709255 7.107703 6.403278 7.938107 11.838658 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389269 7.447213 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556808 9.167430 2.264008 10.224150 0.000000 46 H 8.351952 8.005060 4.767168 7.662327 4.279379 47 H 13.080874 11.118329 4.706557 11.477671 2.452030 48 H 10.373805 10.204443 6.322578 9.286178 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334765727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936406180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2765 2524. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000003384 -0.000002009 2 9 0.000000102 -0.000003714 -0.000001509 3 9 0.000000423 -0.000000406 -0.000001891 4 8 -0.000000010 0.000001450 0.000000467 5 7 -0.000000950 -0.000001844 0.000002825 6 7 0.000000262 0.000000189 -0.000001195 7 7 -0.000000932 -0.000000233 0.000003734 8 7 -0.000001371 -0.000002517 0.000004733 9 7 -0.000000186 0.000005503 0.000002216 10 6 0.000000033 -0.000000381 -0.000000215 11 6 0.000000484 -0.000000703 -0.000002140 12 6 -0.000000420 -0.000001985 0.000001176 13 6 0.000000142 -0.000000389 -0.000000728 14 6 0.000000953 0.000001062 -0.000003422 15 6 0.000000400 -0.000001054 -0.000001742 16 6 0.000000206 -0.000002049 -0.000001299 17 6 0.000000246 0.000001302 -0.000000504 18 6 0.000000160 -0.000000558 -0.000000943 19 6 0.000000259 -0.000002114 -0.000001711 20 6 0.000000323 0.000001314 -0.000000931 21 6 -0.000001042 -0.000003206 0.000003218 22 6 0.000000119 -0.000002520 -0.000001201 23 6 0.000000394 -0.000000396 -0.000001469 24 6 0.000000167 0.000000726 -0.000000241 25 6 -0.000001277 -0.000000648 0.000004850 26 6 0.000000054 0.000000089 -0.000000100 27 6 0.000000106 0.000002624 0.000000254 28 6 -0.000000051 0.000001312 0.000000510 29 6 0.000000094 0.000003875 0.000000896 30 6 -0.000000019 0.000003222 0.000001012 31 6 -0.000000087 0.000004517 0.000001665 32 1 0.000000581 -0.000001993 -0.000002803 33 1 -0.000000551 -0.000001670 0.000001667 34 1 -0.000000372 -0.000003361 0.000000484 35 1 0.000000858 0.000002297 -0.000002741 36 1 0.000001041 0.000001337 -0.000003696 37 1 0.000001266 0.000000739 -0.000004749 38 1 -0.000000344 0.000001500 0.000001766 39 1 0.000000213 0.000002616 -0.000000093 40 1 0.000000308 -0.000003440 -0.000002155 41 1 0.000000386 0.000002628 -0.000000791 42 1 -0.000000972 -0.000004553 0.000002513 43 1 0.000000061 -0.000003442 -0.000001186 44 1 -0.000001499 0.000000378 0.000005937 45 1 0.000000031 -0.000001383 -0.000000536 46 1 0.000000175 0.000003113 0.000000169 47 1 -0.000000092 0.000000811 0.000000604 48 1 0.000000053 0.000005340 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005937 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000022 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -6.41D-11 DEPred=-2.38D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00221 0.00379 0.00457 0.00589 Eigenvalues --- 0.00788 0.00923 0.01142 0.01460 0.01592 Eigenvalues --- 0.01835 0.01868 0.01941 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02204 0.02219 0.02234 Eigenvalues --- 0.02242 0.02244 0.02255 0.02277 0.02281 Eigenvalues --- 0.02292 0.02314 0.02320 0.02332 0.02429 Eigenvalues --- 0.02542 0.02616 0.03025 0.03371 0.04056 Eigenvalues --- 0.04850 0.05099 0.05166 0.05501 0.05668 Eigenvalues --- 0.05770 0.05925 0.06138 0.06557 0.07060 Eigenvalues --- 0.07486 0.07855 0.08253 0.09304 0.12735 Eigenvalues --- 0.14916 0.15545 0.15759 0.15977 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16056 0.16095 0.16191 0.16914 0.17518 Eigenvalues --- 0.18359 0.18857 0.20670 0.21918 0.22274 Eigenvalues --- 0.22446 0.23117 0.23341 0.23828 0.24001 Eigenvalues --- 0.24706 0.24761 0.24854 0.25010 0.25196 Eigenvalues --- 0.25248 0.25739 0.26427 0.26691 0.27360 Eigenvalues --- 0.28294 0.29202 0.29876 0.30714 0.31867 Eigenvalues --- 0.32720 0.33212 0.33405 0.34661 0.34951 Eigenvalues --- 0.34996 0.35019 0.35287 0.35411 0.35886 Eigenvalues --- 0.35932 0.35958 0.36019 0.36058 0.36089 Eigenvalues --- 0.36175 0.36236 0.36447 0.36543 0.36638 Eigenvalues --- 0.37803 0.40037 0.41350 0.42351 0.42920 Eigenvalues --- 0.43465 0.44158 0.45158 0.46067 0.46718 Eigenvalues --- 0.46948 0.47306 0.47800 0.48057 0.48288 Eigenvalues --- 0.48726 0.49475 0.49832 0.52528 0.53542 Eigenvalues --- 0.53881 0.54959 0.56244 0.58706 0.61285 Eigenvalues --- 0.65677 0.68899 1.29013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.04547671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67038 0.32962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 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-0.00363 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.123527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597308 2.605475 2 9 0 -3.552196 -0.914104 1.745978 3 9 0 -6.931267 -0.946171 -1.482603 4 8 0 -0.781813 0.289187 -1.229417 5 7 0 -2.155341 1.985557 0.792046 6 7 0 1.555550 -1.055260 0.244777 7 7 0 -1.943823 2.720325 -0.320320 8 7 0 -3.759631 3.467968 0.783487 9 7 0 8.629812 0.828533 -1.738329 10 6 0 -1.498921 -0.196716 -0.124166 11 6 0 -0.868842 -1.561525 0.269905 12 6 0 -1.356873 0.807935 1.038800 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773302 -2.487938 -0.938986 15 6 0 0.484342 -1.383564 0.891250 16 6 0 -3.928509 -0.752159 0.455802 17 6 0 -3.410409 -0.241535 -1.794936 18 6 0 2.646543 -0.947027 1.074615 19 6 0 -5.262376 -0.941268 0.156302 20 6 0 -4.740096 -0.422351 -2.148883 21 6 0 -3.247955 2.435158 1.424838 22 6 0 2.385733 -1.203350 2.393208 23 6 0 -5.644070 -0.769092 -1.162315 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930792 3.596654 -0.276130 26 6 0 5.115885 -0.571056 1.249857 27 6 0 4.003005 -0.208032 -0.854875 28 6 0 6.321954 -0.210238 0.681429 29 6 0 5.204983 0.153614 -1.433419 30 6 0 6.373616 0.155418 -0.667383 31 6 0 7.618533 0.527007 -1.258902 32 1 0 -1.530334 -1.997879 1.019775 33 1 0 -0.309798 1.097458 1.110606 34 1 0 -1.677513 0.381424 1.984443 35 1 0 -0.088051 -2.064622 -1.668718 36 1 0 -1.750472 -2.615713 -1.401894 37 1 0 -0.402004 -3.464943 -0.634810 38 1 0 -1.000099 1.231880 -1.316824 39 1 0 -2.680048 0.024195 -2.544445 40 1 0 -5.973702 -1.208780 0.922014 41 1 0 -5.077578 -0.298326 -3.166830 42 1 0 -3.619641 1.987727 2.331489 43 1 0 3.059520 -1.180691 3.232074 44 1 0 -3.048007 4.353608 -1.033085 45 1 0 5.093732 -0.861378 2.290935 46 1 0 3.092500 -0.211916 -1.435505 47 1 0 7.227137 -0.212447 1.271169 48 1 0 5.247059 0.436274 -2.475387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534366 4.239801 6.277420 0.000000 5 N 4.946618 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325655 8.661513 3.073117 4.828745 7 N 5.862474 4.479456 6.298309 2.843793 1.349808 8 N 7.011566 4.491322 5.888893 4.798316 2.184344 9 N 9.333278 12.789781 15.664040 9.440793 11.138269 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550776 2.878361 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952965 4.172318 6.371271 2.792283 4.991860 15 C 1.745330 4.152661 7.798574 2.983031 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235076 9.913315 4.311659 5.633647 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788278 3.378350 5.783891 4.210952 1.340288 22 C 1.712068 5.980098 10.094283 5.038295 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603875 11.055695 5.099753 6.617457 25 C 6.978941 4.982168 6.172247 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455204 7.721178 27 C 4.959419 8.021474 10.977122 4.825141 6.741618 28 C 6.071266 9.956281 13.448885 7.373212 8.757756 29 C 6.274980 9.377461 12.186078 5.991804 7.904624 30 C 6.752638 10.270829 13.375276 7.178714 8.844346 31 C 8.176439 11.657242 14.625901 8.403763 10.092689 32 H 2.792564 2.406214 6.044673 3.293906 4.038596 33 H 3.253339 3.868233 7.398987 2.520279 2.072735 34 H 3.180020 2.291221 6.433106 3.337617 2.055085 35 H 4.377389 4.998414 6.936511 2.492932 5.170397 36 H 4.823350 4.006343 5.443760 3.067001 5.113608 37 H 3.908474 4.700920 7.049414 3.819857 5.900684 38 H 5.137412 4.527604 6.320613 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905693 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645763 2.961081 5.841398 4.859873 2.124632 43 H 2.445002 6.781913 11.049842 6.068054 6.570665 44 H 7.934099 5.977139 6.585547 4.657649 3.120195 45 H 4.433385 8.663246 12.603467 6.945409 7.931000 46 H 4.880082 7.400465 10.050734 3.912016 6.109886 47 H 6.772712 10.812575 14.442369 8.405226 9.648402 48 H 7.094059 9.852428 12.296683 6.158032 8.238442 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000067 2.252669 0.000000 9 N 7.584628 10.834730 12.916055 0.000000 10 C 3.194215 2.957286 4.400517 10.307662 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547418 2.418461 3.593634 10.365653 1.543370 13 C 4.628599 3.288609 4.147155 11.729993 1.526363 14 C 2.979499 5.373906 6.881706 10.002824 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496481 4.074247 4.236197 12.846176 2.558862 17 C 5.429855 3.619114 4.531074 12.087811 2.539147 18 C 1.374995 6.038772 7.785627 6.845786 4.380059 19 C 6.819452 4.964598 4.700316 14.132046 3.846636 20 C 6.765008 4.586851 4.969375 13.434571 3.828263 21 C 6.053860 2.197193 1.319030 12.396298 3.519274 22 C 2.308005 6.442322 7.885297 7.758007 4.737196 23 C 7.341412 5.155270 5.028909 14.374558 4.311337 24 C 2.445362 6.791896 8.700638 5.379526 5.486833 25 C 6.483742 1.320611 1.351415 11.976982 4.057462 26 C 3.731036 7.945950 9.762479 4.820352 6.766368 27 C 2.813728 6.650247 8.743896 4.823101 5.550249 28 C 4.860385 8.826934 10.732100 3.501497 7.862268 29 C 4.194768 7.676745 9.811417 3.503990 6.839532 30 C 5.050895 8.710855 10.759215 2.586587 7.899109 31 C 6.443942 9.855467 11.928253 1.159075 9.216256 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977142 2.711325 4.198532 9.386446 2.147921 34 H 3.942486 3.294437 3.912067 10.968131 2.193712 35 H 2.716928 5.306392 7.078373 9.185659 2.804509 36 H 4.009529 5.447980 6.769326 10.941953 2.747256 37 H 3.226804 6.382292 7.832655 10.061084 3.485010 38 H 3.768414 2.024624 4.126307 9.647567 1.926692 39 H 5.185101 3.571817 4.909196 11.367045 2.702149 40 H 7.561207 5.763782 5.176222 14.983013 4.705574 41 H 7.497359 5.199547 5.614887 13.827616 4.698394 42 H 6.355842 3.221359 2.146397 12.959793 3.911455 43 H 3.346880 7.271236 8.608509 7.731109 5.745602 44 H 7.216752 2.096394 2.142592 12.218632 4.891957 45 H 4.091831 8.317116 9.969838 5.620910 7.052487 46 H 2.428331 5.933483 8.088088 5.642346 4.775038 47 H 5.825007 9.759123 11.597084 3.479686 8.836928 48 H 4.821950 7.846654 10.046486 3.484271 7.171971 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861825 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371329 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872743 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366320 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169979 6.492468 24 C 4.914443 5.501155 6.979113 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621387 8.269687 6.568713 4.715926 27 C 5.179958 5.774642 6.983543 5.293218 4.100222 28 C 7.328225 7.754275 9.364840 7.626029 5.958056 29 C 6.537152 7.042581 8.246563 6.554552 5.481920 30 C 7.501973 7.943381 9.359983 7.624929 6.283419 31 C 8.873260 9.269103 10.655307 8.922731 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997311 35 H 2.149651 4.146341 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745830 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669543 6.460482 41 H 5.578555 5.723179 3.413903 5.318315 6.969986 42 H 4.941074 2.860607 3.749419 6.231310 5.502960 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779731 8.538660 6.892037 4.845438 46 H 4.519081 5.192225 6.137598 4.513450 3.686331 47 H 8.268459 8.647566 10.346989 8.606373 6.854278 48 H 6.995146 7.489964 8.494197 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190229 6.804919 4.131263 4.812830 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705524 1.466535 9.215928 9.074610 25 C 4.521431 4.155538 7.319577 5.120158 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057472 7.472854 2.471646 9.349192 8.840939 28 C 10.267258 10.042523 3.769099 11.619245 11.420359 29 C 9.370712 8.632023 3.747967 10.643851 9.987402 30 C 10.402837 9.856780 4.259227 11.716548 11.226898 31 C 11.743537 11.068675 5.686718 13.041336 12.426948 32 H 2.760639 3.813401 4.307388 3.973682 4.777578 33 H 4.116421 4.455207 3.594602 5.440141 5.706280 34 H 2.947666 4.204131 4.614112 4.235901 5.206712 35 H 4.580968 3.791787 4.031488 5.600559 4.956726 36 H 3.415803 2.923456 5.315200 4.191087 3.782416 37 H 4.580924 4.559249 4.307630 5.533354 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694760 7.032607 4.001129 5.209379 43 H 7.531526 8.246990 2.209022 8.875339 9.505987 44 H 5.390818 4.671947 8.060212 5.861210 5.188252 45 H 9.207631 9.455103 2.734137 10.574120 10.798560 46 H 7.291328 6.512902 2.653294 8.536378 7.867830 47 H 11.198417 11.070647 4.643284 12.560336 12.448111 48 H 9.705425 8.710579 4.612886 10.921155 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847671 2.534264 9.728023 0.000000 25 C 2.083977 7.644007 5.216026 8.073969 0.000000 26 C 8.889418 3.026677 11.028800 1.398222 9.189530 27 C 8.047357 3.762481 9.668266 1.398191 7.930203 28 C 9.956602 4.405712 12.120125 2.416767 10.051003 29 C 9.210169 4.942933 10.891594 2.416757 8.909807 30 C 10.106890 5.207367 12.063352 2.792942 9.928101 31 C 11.354473 6.611674 13.326134 4.220453 11.030722 32 H 4.771385 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.608001 3.877967 34 H 2.645235 4.380476 5.192239 5.889987 4.125361 35 H 6.308970 4.833284 5.727495 4.808713 6.486180 36 H 5.978643 5.788416 4.315960 6.336005 6.422927 37 H 6.866788 4.696294 5.918203 5.337359 7.509299 38 H 3.743987 5.581983 5.059073 5.562390 3.225333 39 H 4.678725 7.179792 3.365266 7.308238 4.239173 40 H 4.578298 8.487908 2.155553 9.943330 5.812662 41 H 5.648263 9.350620 2.135559 9.735986 5.304309 42 H 1.077201 6.800831 4.889278 8.190645 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493809 5.744414 8.685458 1.076893 45 H 9.011160 2.731421 11.279798 2.155349 9.531886 46 H 7.442441 4.017648 8.758580 2.137561 7.220069 47 H 10.805599 5.067549 13.111051 3.397111 10.958417 48 H 9.558899 5.880371 11.036020 3.397147 9.038915 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678148 4.916064 6.773064 6.146194 6.979735 34 H 6.899065 6.377889 8.126462 7.687810 8.479619 35 H 6.150590 4.565743 7.074609 5.743878 6.905388 36 H 7.639324 6.260883 8.677016 7.486556 8.615073 37 H 6.509505 5.482701 7.585329 6.720866 7.682259 38 H 6.873405 5.226643 7.725618 6.299150 7.480122 39 H 8.690663 6.897229 9.565420 7.963971 9.247130 40 H 11.112745 10.183001 12.338481 11.505093 12.523716 41 H 11.112524 9.370714 12.031882 10.437433 11.729576 42 H 9.166608 8.548626 10.314507 9.767931 10.593195 43 H 2.920526 4.305738 4.253357 5.305676 5.289062 44 H 9.803738 8.399826 10.562406 9.268875 10.321120 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294481 3.328524 0.000000 34 H 9.846672 2.571639 1.773962 0.000000 35 H 8.141002 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980767 2.482551 4.885743 4.825138 1.768737 38 H 8.647602 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256088 4.486577 4.652259 3.442166 40 H 13.875093 4.513951 6.118342 4.702631 6.487314 41 H 12.865170 5.744482 6.555638 6.209518 5.500866 42 H 11.887858 4.687308 3.638433 2.544113 6.700397 43 H 6.623420 5.160312 4.587254 5.141622 5.891205 44 H 11.334414 6.845359 4.764001 5.173198 7.096411 45 H 4.572043 6.840009 5.867567 6.891172 6.631554 46 H 4.589354 5.530701 4.446658 5.899247 3.688199 47 H 2.664816 8.941155 7.651602 8.952890 8.098484 48 H 2.666825 8.004642 6.646440 8.236673 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783619 0.000000 39 H 3.023019 4.583696 2.405782 0.000000 40 H 5.021521 6.209492 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731795 2.497905 4.283761 42 H 6.214789 6.991691 4.554502 5.339759 4.212587 43 H 6.831470 5.670340 6.556941 8.231802 9.323962 44 H 7.098665 8.263758 3.744278 4.600372 6.581965 45 H 7.972315 6.748456 7.384607 9.197651 11.157182 46 H 5.406824 4.840957 4.341428 5.882840 9.420597 47 H 9.670492 8.509717 8.744781 10.619191 13.242988 48 H 7.709244 7.107681 6.403299 7.938111 11.838665 41 42 43 44 45 41 H 0.000000 42 H 6.130508 0.000000 43 H 10.389269 7.447222 0.000000 44 H 5.505680 4.152652 9.280190 0.000000 45 H 11.556806 9.167437 2.264005 10.224143 0.000000 46 H 8.351953 8.005092 4.767169 7.662360 4.279379 47 H 13.080872 11.118346 4.706556 11.477675 2.452030 48 H 10.373806 10.204481 6.322579 9.286218 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330825720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932466173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003388 -0.000002041 2 9 0.000000103 -0.000003716 -0.000001480 3 9 0.000000459 -0.000000402 -0.000001871 4 8 -0.000000002 0.000001432 0.000000491 5 7 -0.000000822 -0.000001869 0.000002653 6 7 0.000000351 0.000000233 -0.000001208 7 7 -0.000001012 -0.000000260 0.000003785 8 7 -0.000001379 -0.000002418 0.000004611 9 7 -0.000000104 0.000005564 0.000002173 10 6 0.000000037 -0.000000377 -0.000000270 11 6 0.000000493 -0.000000668 -0.000002149 12 6 -0.000000431 -0.000001947 0.000001149 13 6 0.000000183 -0.000000367 -0.000000733 14 6 0.000000957 0.000001053 -0.000003414 15 6 0.000000310 -0.000001129 -0.000001673 16 6 0.000000152 -0.000002059 -0.000001281 17 6 0.000000231 0.000001287 -0.000000530 18 6 0.000000196 -0.000000563 -0.000000875 19 6 0.000000288 -0.000002100 -0.000001700 20 6 0.000000317 0.000001313 -0.000000914 21 6 -0.000001030 -0.000003134 0.000003294 22 6 0.000000155 -0.000002515 -0.000001303 23 6 0.000000355 -0.000000387 -0.000001524 24 6 0.000000108 0.000000721 -0.000000254 25 6 -0.000001288 -0.000000688 0.000004908 26 6 0.000000058 0.000000066 -0.000000122 27 6 0.000000154 0.000002646 0.000000271 28 6 0.000000010 0.000001343 0.000000372 29 6 0.000000153 0.000003894 0.000000951 30 6 0.000000030 0.000003244 0.000001006 31 6 -0.000000341 0.000004402 0.000001802 32 1 0.000000571 -0.000001986 -0.000002810 33 1 -0.000000556 -0.000001667 0.000001669 34 1 -0.000000375 -0.000003399 0.000000516 35 1 0.000000871 0.000002304 -0.000002749 36 1 0.000001037 0.000001338 -0.000003694 37 1 0.000001272 0.000000741 -0.000004745 38 1 -0.000000368 0.000001482 0.000001783 39 1 0.000000211 0.000002598 -0.000000092 40 1 0.000000290 -0.000003430 -0.000002157 41 1 0.000000403 0.000002617 -0.000000780 42 1 -0.000000992 -0.000004584 0.000002599 43 1 0.000000043 -0.000003441 -0.000001193 44 1 -0.000001493 0.000000344 0.000005956 45 1 0.000000029 -0.000001406 -0.000000535 46 1 0.000000172 0.000003131 0.000000178 47 1 -0.000000128 0.000000791 0.000000588 48 1 0.000000041 0.000005358 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 6.59D-11 DEPred=-5.12D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00265 0.00371 0.00429 0.00583 Eigenvalues --- 0.00770 0.00912 0.01109 0.01467 0.01590 Eigenvalues --- 0.01829 0.01862 0.01941 0.02110 0.02120 Eigenvalues --- 0.02180 0.02185 0.02204 0.02217 0.02234 Eigenvalues --- 0.02240 0.02243 0.02255 0.02275 0.02281 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02441 Eigenvalues --- 0.02544 0.02604 0.03007 0.03329 0.04054 Eigenvalues --- 0.04816 0.04983 0.05163 0.05503 0.05660 Eigenvalues --- 0.05768 0.05880 0.06090 0.06541 0.07063 Eigenvalues --- 0.07435 0.07840 0.08249 0.09272 0.12730 Eigenvalues --- 0.14781 0.15502 0.15764 0.15974 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16046 0.16096 0.16184 0.16895 0.17518 Eigenvalues --- 0.18344 0.18837 0.20453 0.21910 0.22267 Eigenvalues --- 0.22439 0.23044 0.23290 0.23833 0.23970 Eigenvalues --- 0.24648 0.24718 0.24837 0.25007 0.25194 Eigenvalues --- 0.25253 0.25738 0.26394 0.26618 0.27328 Eigenvalues --- 0.28304 0.29215 0.29879 0.30591 0.31846 Eigenvalues --- 0.32747 0.33224 0.33363 0.34620 0.34950 Eigenvalues --- 0.34993 0.35020 0.35287 0.35372 0.35881 Eigenvalues --- 0.35932 0.35957 0.36018 0.36059 0.36085 Eigenvalues --- 0.36173 0.36240 0.36439 0.36545 0.36620 Eigenvalues --- 0.37759 0.40030 0.41405 0.42366 0.42919 Eigenvalues --- 0.43453 0.44182 0.45111 0.46079 0.46631 Eigenvalues --- 0.46938 0.47286 0.47723 0.48051 0.48289 Eigenvalues --- 0.48713 0.49480 0.49865 0.52507 0.53547 Eigenvalues --- 0.53895 0.54802 0.56111 0.58618 0.61213 Eigenvalues --- 0.65535 0.68787 1.29005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.92410302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48870508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.596614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597350 2.605474 2 9 0 -3.552190 -0.914056 1.745992 3 9 0 -6.931278 -0.946156 -1.482571 4 8 0 -0.781812 0.289151 -1.229441 5 7 0 -2.155310 1.985558 0.792015 6 7 0 1.555541 -1.055270 0.244781 7 7 0 -1.943802 2.720308 -0.320364 8 7 0 -3.759583 3.467987 0.783463 9 7 0 8.629784 0.828619 -1.738302 10 6 0 -1.498917 -0.196731 -0.124178 11 6 0 -0.868849 -1.561542 0.269907 12 6 0 -1.356849 0.807933 1.038774 13 6 0 -2.968062 -0.400400 -0.484619 14 6 0 -0.773315 -2.487967 -0.938975 15 6 0 0.484335 -1.383585 0.891252 16 6 0 -3.928508 -0.752134 0.455815 17 6 0 -3.410414 -0.241566 -1.794937 18 6 0 2.646535 -0.947046 1.074618 19 6 0 -5.262378 -0.941235 0.156326 20 6 0 -4.740104 -0.422376 -2.148874 21 6 0 -3.247907 2.435181 1.424820 22 6 0 2.385729 -1.203387 2.393208 23 6 0 -5.644077 -0.769084 -1.162294 24 6 0 3.940025 -0.573323 0.493293 25 6 0 -2.930761 3.596649 -0.276170 26 6 0 5.115885 -0.571119 1.249847 27 6 0 4.002979 -0.207953 -0.854847 28 6 0 6.321950 -0.210279 0.681424 29 6 0 5.204952 0.153715 -1.433385 30 6 0 6.373596 0.155459 -0.667366 31 6 0 7.618509 0.527072 -1.258880 32 1 0 -1.530345 -1.997882 1.019780 33 1 0 -0.309770 1.097448 1.110564 34 1 0 -1.677481 0.381435 1.984426 35 1 0 -0.088057 -2.064666 -1.668709 36 1 0 -1.750485 -2.615738 -1.401885 37 1 0 -0.402028 -3.464974 -0.634788 38 1 0 -1.000097 1.231843 -1.316861 39 1 0 -2.680053 0.024139 -2.544456 40 1 0 -5.973704 -1.208722 0.922046 41 1 0 -5.077589 -0.298370 -3.166822 42 1 0 -3.619583 1.987765 2.331483 43 1 0 3.059517 -1.180732 3.232074 44 1 0 -3.047980 4.353593 -1.033134 45 1 0 5.093743 -0.861510 2.290906 46 1 0 3.092465 -0.211792 -1.435464 47 1 0 7.227141 -0.212536 1.271150 48 1 0 5.247017 0.436439 -2.475336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710918 4.673638 0.000000 4 O 4.534386 4.239800 6.277419 0.000000 5 N 4.946640 3.356950 6.048021 2.974993 0.000000 6 N 2.557928 5.325645 8.661510 3.073112 4.828718 7 N 5.862503 4.479436 6.298302 2.843795 1.349808 8 N 7.011582 4.491301 5.888907 4.798323 2.184344 9 N 9.333276 12.789750 15.664031 9.440768 11.138190 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130237 6.340578 2.383418 3.809133 12 C 3.550797 2.878355 6.364611 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172336 6.371278 2.792280 4.991860 15 C 1.745330 4.152659 7.798571 2.983038 4.281204 16 C 5.202573 1.353659 3.579331 3.718341 3.279058 17 C 6.194445 3.607011 3.604234 2.740620 3.636989 18 C 2.535219 6.235064 9.913311 4.311663 5.633626 19 C 6.509650 2.335064 2.339067 4.848678 4.315564 20 C 7.344470 4.101569 2.349372 4.125494 4.596535 21 C 5.788290 3.378332 5.783907 4.210959 1.340288 22 C 1.712068 5.980090 10.094278 5.038310 5.775311 23 C 7.453289 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603857 11.055690 5.099747 6.617418 25 C 6.978966 4.982146 6.172246 4.057862 2.082776 26 C 4.700954 8.689033 12.358839 6.455212 7.721171 27 C 4.959417 8.021442 10.977111 4.825107 6.741526 28 C 6.071266 9.956267 13.448883 7.373213 8.757732 29 C 6.274978 9.377426 12.186067 5.991768 7.904525 30 C 6.752637 10.270803 13.375268 7.178695 8.844281 31 C 8.176437 11.657213 14.625892 8.403740 10.092615 32 H 2.792562 2.406225 6.044664 3.293906 4.038595 33 H 3.253373 3.868230 7.398989 2.520276 2.072735 34 H 3.180029 2.291219 6.433114 3.337616 2.055085 35 H 4.377380 4.998430 6.936525 2.492931 5.170398 36 H 4.823343 4.006369 5.443769 3.066993 5.113610 37 H 3.908455 4.700938 7.049418 3.819856 5.900683 38 H 5.137441 4.527597 6.320605 0.971575 2.519914 39 H 6.387579 4.477586 4.487982 2.324396 3.905708 40 H 6.925840 2.574770 2.601552 5.816207 4.980006 41 H 8.292876 5.180893 2.586985 4.748929 5.424798 42 H 5.645766 2.961065 5.841423 4.859878 2.124632 43 H 2.445003 6.781904 11.049837 6.068070 6.570670 44 H 7.934127 5.977115 6.585541 4.657654 3.120195 45 H 4.433387 8.663247 12.603469 6.945431 7.931030 46 H 4.880079 7.400424 10.050718 3.911957 6.109759 47 H 6.772713 10.812566 14.442369 8.405235 9.648398 48 H 7.094057 9.852385 12.296667 6.157980 8.238313 6 7 8 9 10 6 N 0.000000 7 N 5.178782 0.000000 8 N 7.000041 2.252669 0.000000 9 N 7.584627 10.834656 12.915958 0.000000 10 C 3.194203 2.957284 4.400521 10.307634 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547389 2.418461 3.593634 10.365588 1.543370 13 C 4.628592 3.288603 4.147163 11.729971 1.526363 14 C 2.979509 5.373905 6.881713 10.002847 2.537746 15 C 1.293521 4.919940 6.446721 8.840629 2.524482 16 C 5.496474 4.074232 4.236191 12.846152 2.558862 17 C 5.429851 3.619118 4.531098 12.087798 2.539147 18 C 1.374995 6.038763 7.785604 6.845785 4.380052 19 C 6.819447 4.964583 4.700313 14.132026 3.846636 20 C 6.765004 4.586852 4.969401 13.434562 3.828263 21 C 6.053830 2.197193 1.319030 12.396206 3.519278 22 C 2.308005 6.442336 7.885294 7.758005 4.737200 23 C 7.341408 5.155263 5.028922 14.374545 4.311337 24 C 2.445362 6.791868 8.700595 5.379525 5.486819 25 C 6.483722 1.320611 1.351415 11.976895 4.057463 26 C 3.731033 7.945958 9.762470 4.820352 6.766367 27 C 2.813730 6.650157 8.743796 4.823100 5.550213 28 C 4.860383 8.826924 10.732071 3.501497 7.862260 29 C 4.194769 7.676647 9.811305 3.503989 6.839495 30 C 5.050894 8.710797 10.759138 2.586587 7.899086 31 C 6.443941 9.855399 11.928164 1.159075 9.216229 32 H 3.318409 4.922220 5.907713 10.900658 2.133957 33 H 2.977106 2.711327 4.198531 9.386369 2.147920 34 H 3.942451 3.294437 3.912066 10.968062 2.193712 35 H 2.716936 5.306392 7.078382 9.185679 2.804511 36 H 4.009536 5.447976 6.769337 10.941972 2.747256 37 H 3.226823 6.382291 7.832660 10.061128 3.485011 38 H 3.768408 2.024627 4.126314 9.647528 1.926691 39 H 5.185097 3.571831 4.909228 11.367035 2.702149 40 H 7.561201 5.763763 5.176210 14.982992 4.705574 41 H 7.497356 5.199554 5.614921 13.827612 4.698394 42 H 6.355809 3.221359 2.146398 12.959698 3.911460 43 H 3.346880 7.271254 8.608508 7.731106 5.745608 44 H 7.216736 2.096394 2.142592 12.218546 4.891957 45 H 4.091827 8.317163 9.969870 5.620911 7.052498 46 H 2.428335 5.933351 8.087952 5.642346 4.774985 47 H 5.825005 9.759134 11.597077 3.479686 8.836927 48 H 4.821953 7.846518 10.046338 3.484270 7.171923 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866090 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861838 4.479009 17 C 3.530647 3.653559 1.392063 3.568372 4.867124 18 C 3.658291 4.371306 5.852669 4.257273 2.213436 19 C 4.438556 4.369378 2.442786 4.872756 5.810380 20 C 4.704765 4.808448 2.431124 4.633134 6.120543 21 C 4.792445 2.524494 3.429984 5.995708 5.366312 22 C 3.902430 4.459460 6.131048 4.767930 2.429741 23 C 5.047969 5.070701 2.785001 5.169986 6.492465 24 C 4.914443 5.501117 6.979103 5.285152 3.571651 25 C 5.581811 3.461678 4.002654 6.489717 6.150487 26 C 6.144775 6.621376 8.269686 6.568708 4.715924 27 C 5.179960 5.774563 6.983517 5.293253 4.100222 28 C 7.328223 7.754251 9.364834 7.626031 5.958055 29 C 6.537153 7.042500 8.246536 6.554587 5.481921 30 C 7.501972 7.943325 9.359965 7.624947 6.283418 31 C 8.873259 9.269042 10.655288 8.922752 7.692211 32 H 1.091000 2.811238 2.623393 2.156386 2.110170 33 H 2.844205 1.088737 3.443062 4.155802 2.614236 34 H 2.714521 1.085801 2.893622 4.194909 2.997295 35 H 2.149651 4.146338 3.530761 1.086864 2.710148 36 H 2.164139 4.222947 2.689162 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728849 38 H 3.215285 2.419915 2.688816 3.745827 3.730921 39 H 3.703442 3.899325 2.122760 3.538912 4.878435 40 H 5.158421 5.039431 3.415549 5.669560 6.460479 41 H 5.578548 5.723185 3.413903 5.318309 6.969983 42 H 4.941074 2.860606 3.749432 6.231317 5.502947 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437029 4.441220 4.786200 7.210403 7.006834 45 H 6.334587 6.779750 8.538669 6.892015 4.845435 46 H 4.519084 5.192118 6.137562 4.513505 3.686332 47 H 8.268456 8.647557 10.346989 8.606366 6.854277 48 H 6.995148 7.489861 8.494161 6.867092 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739339 0.000000 19 C 1.380096 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400171 4.190253 6.804891 4.131266 4.812855 22 C 6.620174 7.215326 1.368360 7.972823 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870654 7.705519 1.466535 9.215918 9.074606 25 C 4.521417 4.155552 7.319564 5.120145 4.788872 26 C 9.080985 9.059641 2.503940 10.442276 10.426598 27 C 8.057447 7.472837 2.471646 9.349172 8.840927 28 C 10.267249 10.042522 3.769098 11.619238 11.420359 29 C 9.370685 8.632004 3.747967 10.643830 9.987389 30 C 10.402817 9.856769 4.259227 11.716532 11.226891 31 C 11.743514 11.068663 5.686717 13.041318 12.426940 32 H 2.760639 3.813389 4.307389 3.973679 4.777566 33 H 4.116420 4.455210 3.594577 5.440141 5.706283 34 H 2.947670 4.204138 4.614079 4.235906 5.206721 35 H 4.580982 3.791791 4.031491 5.600575 4.956734 36 H 3.415823 2.923448 5.315204 4.191106 3.782413 37 H 4.580936 4.559243 4.307641 5.533365 5.510786 38 H 3.956531 2.865156 4.874901 5.005956 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694786 7.032572 4.001141 5.209409 43 H 7.531521 8.246992 2.209022 8.875333 9.505987 44 H 5.390802 4.671958 8.060204 5.861193 5.188260 45 H 9.207635 9.455112 2.734136 10.574122 10.798566 46 H 7.291294 6.512875 2.653293 8.536351 7.867810 47 H 11.198412 11.070651 4.643283 12.560332 12.448114 48 H 9.705391 8.710553 4.612886 10.921127 10.029293 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764672 8.792497 0.000000 24 C 7.847625 2.534264 9.728017 0.000000 25 C 2.083977 7.644016 5.216025 8.073936 0.000000 26 C 8.889402 3.026679 11.028799 1.398222 9.189534 27 C 8.047260 3.762479 9.668251 1.398191 7.930108 28 C 9.956569 4.405713 12.120122 2.416766 10.050987 29 C 9.210063 4.942930 10.891579 2.416757 8.909701 30 C 10.106815 5.207366 12.063341 2.792941 9.928035 31 C 11.354387 6.611673 13.326122 4.220452 11.030644 32 H 4.771385 4.225301 4.816033 5.677280 5.910958 33 H 3.243599 3.768916 6.091359 4.607956 3.877967 34 H 2.645235 4.380461 5.192247 5.889942 4.125361 35 H 6.308977 4.833280 5.727508 4.808722 6.486186 36 H 5.978654 5.788414 4.315969 6.336014 6.422930 37 H 6.866792 4.696289 5.918206 5.337381 7.509301 38 H 3.743994 5.582005 5.059066 5.562382 3.225338 39 H 4.678753 7.179798 3.365265 7.308236 4.239198 40 H 4.578294 8.487901 2.155553 9.943319 5.812642 41 H 5.648293 9.350621 2.135559 9.735986 5.304329 42 H 1.077201 6.800811 4.889301 8.190592 3.140516 43 H 7.491635 1.076197 9.758713 2.940265 8.427014 44 H 3.124390 8.493823 5.744408 8.685430 1.076893 45 H 9.011182 2.731426 11.279801 2.155349 9.531932 46 H 7.442312 4.017644 8.758560 2.137561 7.219933 47 H 10.805584 5.067551 13.111051 3.397110 10.958424 48 H 9.558762 5.880368 11.036000 3.397147 9.038767 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484091 8.363949 33 H 5.678138 4.915965 6.773036 6.146094 6.979668 34 H 6.899042 6.377811 8.126428 7.687729 8.479558 35 H 6.150583 4.565779 7.074608 5.743914 6.905405 36 H 7.639319 6.260913 8.677017 7.486586 8.615089 37 H 6.509501 5.482763 7.585336 6.720929 7.682296 38 H 6.873420 5.226590 7.725622 6.299093 7.480093 39 H 8.690669 6.897214 9.565423 7.963955 9.247123 40 H 11.112739 10.182980 12.338472 11.505070 12.523699 41 H 11.112528 9.370706 12.031885 10.437425 11.729573 42 H 9.166582 8.548528 10.314464 9.767825 10.593115 43 H 2.920530 4.305733 4.253359 5.305671 5.289060 44 H 9.803749 8.399733 10.562397 9.268768 10.321057 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294407 3.328530 0.000000 34 H 9.846607 2.571642 1.773962 0.000000 35 H 8.141021 3.051660 4.215742 4.674941 0.000000 36 H 9.883104 2.508917 4.709120 4.522773 1.771593 37 H 8.980808 2.482550 4.885740 4.825135 1.768737 38 H 8.647567 4.021465 2.527253 3.475707 3.438398 39 H 10.390670 4.256075 4.486581 4.652267 3.442162 40 H 13.875073 4.513951 6.118342 4.702636 6.487332 41 H 12.865166 5.744468 6.555642 6.209527 5.500870 42 H 11.887768 4.687309 3.638430 2.544112 6.700403 43 H 6.623418 5.160312 4.587265 5.141609 5.891200 44 H 11.334337 6.845357 4.764002 5.173198 7.096418 45 H 4.572043 6.840004 5.867595 6.891177 6.631530 46 H 4.589354 5.530707 4.446524 5.899148 3.688261 47 H 2.664815 8.941153 7.651593 8.952869 8.098474 48 H 2.666825 8.004648 6.646315 8.236576 5.947200 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920993 4.783618 0.000000 39 H 3.022998 4.583682 2.405782 0.000000 40 H 5.021546 6.209507 5.975435 4.938088 0.000000 41 H 4.422083 6.188655 4.731791 2.497905 4.283761 42 H 6.214805 6.991694 4.554508 5.339787 4.212591 43 H 6.831467 5.670333 6.556965 8.231809 9.323952 44 H 7.098665 8.263760 3.744282 4.600395 6.581940 45 H 7.972295 6.748423 7.384646 9.197663 11.157182 46 H 5.406871 4.841048 4.341338 5.882814 9.420570 47 H 9.670484 8.509710 8.744797 10.619198 13.242982 48 H 7.709288 7.107766 6.403215 7.938086 11.838637 41 42 43 44 45 41 H 0.000000 42 H 6.130542 0.000000 43 H 10.389270 7.447202 0.000000 44 H 5.505697 4.152652 9.280208 0.000000 45 H 11.556813 9.167447 2.264018 10.224197 0.000000 46 H 8.351939 8.004969 4.767162 7.662224 4.279378 47 H 13.080877 11.118321 4.706561 11.477690 2.452031 48 H 10.373793 10.204348 6.322573 9.286066 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342729016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944369454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3040 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003449 -0.000002003 2 9 0.000000113 -0.000003731 -0.000001535 3 9 0.000000441 -0.000000406 -0.000001888 4 8 -0.000000036 0.000001384 0.000000499 5 7 -0.000000774 -0.000001798 0.000002845 6 7 0.000000291 0.000000210 -0.000001160 7 7 -0.000000903 -0.000000303 0.000003740 8 7 -0.000001445 -0.000002499 0.000004687 9 7 -0.000000181 0.000005491 0.000002212 10 6 0.000000018 -0.000000392 -0.000000236 11 6 0.000000504 -0.000000667 -0.000002083 12 6 -0.000000485 -0.000001948 0.000001085 13 6 0.000000138 -0.000000398 -0.000000742 14 6 0.000000974 0.000001061 -0.000003429 15 6 0.000000410 -0.000001022 -0.000001778 16 6 0.000000162 -0.000002071 -0.000001295 17 6 0.000000271 0.000001338 -0.000000469 18 6 0.000000165 -0.000000606 -0.000000971 19 6 0.000000310 -0.000002111 -0.000001709 20 6 0.000000294 0.000001315 -0.000000932 21 6 -0.000001077 -0.000003199 0.000003033 22 6 0.000000108 -0.000002458 -0.000001239 23 6 0.000000367 -0.000000400 -0.000001448 24 6 0.000000088 0.000000720 -0.000000272 25 6 -0.000001320 -0.000000683 0.000005019 26 6 0.000000071 0.000000110 -0.000000103 27 6 0.000000102 0.000002600 0.000000265 28 6 -0.000000049 0.000001313 0.000000521 29 6 0.000000061 0.000003853 0.000000913 30 6 -0.000000017 0.000003208 0.000001025 31 6 -0.000000037 0.000004550 0.000001643 32 1 0.000000601 -0.000001987 -0.000002826 33 1 -0.000000537 -0.000001680 0.000001651 34 1 -0.000000393 -0.000003373 0.000000521 35 1 0.000000866 0.000002302 -0.000002752 36 1 0.000001031 0.000001345 -0.000003693 37 1 0.000001265 0.000000740 -0.000004747 38 1 -0.000000317 0.000001523 0.000001813 39 1 0.000000218 0.000002609 -0.000000102 40 1 0.000000311 -0.000003442 -0.000002168 41 1 0.000000384 0.000002631 -0.000000795 42 1 -0.000000981 -0.000004480 0.000002567 43 1 0.000000052 -0.000003444 -0.000001177 44 1 -0.000001491 0.000000361 0.000005957 45 1 0.000000032 -0.000001365 -0.000000519 46 1 0.000000173 0.000003102 0.000000178 47 1 -0.000000096 0.000000814 0.000000599 48 1 0.000000057 0.000005333 0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -5.18D-11 DEPred=-1.60D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00213 0.00381 0.00460 0.00592 Eigenvalues --- 0.00789 0.00920 0.01121 0.01463 0.01591 Eigenvalues --- 0.01833 0.01871 0.01941 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02204 0.02220 0.02233 Eigenvalues --- 0.02243 0.02245 0.02255 0.02280 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02331 0.02430 Eigenvalues --- 0.02543 0.02621 0.03036 0.03372 0.04061 Eigenvalues --- 0.04848 0.05097 0.05167 0.05502 0.05664 Eigenvalues --- 0.05765 0.05904 0.06106 0.06576 0.07058 Eigenvalues --- 0.07494 0.07854 0.08261 0.09316 0.12745 Eigenvalues --- 0.14913 0.15518 0.15749 0.15973 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16038 0.16098 0.16179 0.16894 0.17512 Eigenvalues --- 0.18349 0.18862 0.20653 0.21914 0.22253 Eigenvalues --- 0.22449 0.23115 0.23278 0.23831 0.23975 Eigenvalues --- 0.24675 0.24721 0.24825 0.25006 0.25182 Eigenvalues --- 0.25249 0.25738 0.26453 0.26686 0.27348 Eigenvalues --- 0.28346 0.29178 0.29895 0.30745 0.31879 Eigenvalues --- 0.32753 0.33253 0.33436 0.34637 0.34951 Eigenvalues --- 0.34994 0.35019 0.35290 0.35411 0.35882 Eigenvalues --- 0.35932 0.35958 0.36021 0.36061 0.36090 Eigenvalues --- 0.36170 0.36238 0.36448 0.36546 0.36637 Eigenvalues --- 0.37740 0.40064 0.41377 0.42356 0.42921 Eigenvalues --- 0.43500 0.44194 0.45160 0.46067 0.46607 Eigenvalues --- 0.46983 0.47314 0.47750 0.48053 0.48285 Eigenvalues --- 0.48723 0.49503 0.49851 0.52516 0.53449 Eigenvalues --- 0.53885 0.54710 0.56232 0.58727 0.61239 Eigenvalues --- 0.65538 0.68747 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.90490166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40292 0.59708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 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 0.000029 0.000004 NO Predicted change in Energy=-2.363325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597329 2.605473 2 9 0 -3.552192 -0.914085 1.745985 3 9 0 -6.931273 -0.946162 -1.482587 4 8 0 -0.781813 0.289171 -1.229428 5 7 0 -2.155326 1.985558 0.792033 6 7 0 1.555546 -1.055265 0.244778 7 7 0 -1.943813 2.720317 -0.320340 8 7 0 -3.759608 3.467976 0.783476 9 7 0 8.629799 0.828572 -1.738316 10 6 0 -1.498919 -0.196723 -0.124172 11 6 0 -0.868845 -1.561533 0.269905 12 6 0 -1.356862 0.807933 1.038788 13 6 0 -2.968062 -0.400397 -0.484619 14 6 0 -0.773308 -2.487950 -0.938983 15 6 0 0.484339 -1.383575 0.891250 16 6 0 -3.928508 -0.752148 0.455808 17 6 0 -3.410412 -0.241547 -1.794936 18 6 0 2.646539 -0.947036 1.074616 19 6 0 -5.262377 -0.941253 0.156314 20 6 0 -4.740101 -0.422360 -2.148878 21 6 0 -3.247932 2.435168 1.424831 22 6 0 2.385731 -1.203368 2.393207 23 6 0 -5.644074 -0.769086 -1.162304 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930778 3.596650 -0.276149 26 6 0 5.115884 -0.571080 1.249854 27 6 0 4.002994 -0.208001 -0.854863 28 6 0 6.321951 -0.210251 0.681428 29 6 0 5.204970 0.153655 -1.433404 30 6 0 6.373607 0.155437 -0.667375 31 6 0 7.618522 0.527037 -1.258891 32 1 0 -1.530339 -1.997882 1.019775 33 1 0 -0.309784 1.097452 1.110587 34 1 0 -1.677498 0.381428 1.984436 35 1 0 -0.088053 -2.064641 -1.668715 36 1 0 -1.750478 -2.615723 -1.401893 37 1 0 -0.402015 -3.464957 -0.634803 38 1 0 -1.000098 1.231863 -1.316840 39 1 0 -2.680052 0.024172 -2.544449 40 1 0 -5.973702 -1.208755 0.922029 41 1 0 -5.077585 -0.298342 -3.166825 42 1 0 -3.619613 1.987746 2.331488 43 1 0 3.059518 -1.180712 3.232074 44 1 0 -3.047995 4.353599 -1.033108 45 1 0 5.093735 -0.861428 2.290925 46 1 0 3.092486 -0.211868 -1.435488 47 1 0 7.227137 -0.212478 1.271163 48 1 0 5.247042 0.436340 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946628 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073115 4.828733 7 N 5.862487 4.479448 6.298304 2.843793 1.349808 8 N 7.011574 4.491314 5.888898 4.798318 2.184344 9 N 9.333277 12.789767 15.664037 9.440782 11.138232 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550785 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172326 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194443 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235070 9.913313 4.311661 5.633637 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788284 3.378344 5.783898 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038302 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055693 5.099751 6.617438 25 C 6.978953 4.982159 6.172244 4.057858 2.082776 26 C 4.700953 8.689036 12.358839 6.455207 7.721171 27 C 4.959418 8.021459 10.977118 4.825127 6.741578 28 C 6.071266 9.956273 13.448884 7.373212 8.757742 29 C 6.274979 9.377445 12.186074 5.991789 7.904580 30 C 6.752638 10.270817 13.375273 7.178706 8.844315 31 C 8.176438 11.657228 14.625898 8.403753 10.092654 32 H 2.792563 2.406219 6.044669 3.293906 4.038597 33 H 3.253354 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433109 3.337617 2.055085 35 H 4.377385 4.998421 6.936519 2.492931 5.170397 36 H 4.823347 4.006355 5.443766 3.066996 5.113609 37 H 3.908465 4.700928 7.049417 3.819856 5.900684 38 H 5.137425 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925841 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645765 2.961077 5.841410 4.859876 2.124632 43 H 2.445002 6.781908 11.049839 6.068062 6.570667 44 H 7.934112 5.977129 6.585541 4.657650 3.120195 45 H 4.433386 8.663244 12.603467 6.945417 7.931008 46 H 4.880081 7.400448 10.050729 3.911993 6.109833 47 H 6.772713 10.812569 14.442368 8.405229 9.648395 48 H 7.094058 9.852409 12.296677 6.158011 8.238387 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834696 12.916010 0.000000 10 C 3.194210 2.957285 4.400518 10.307649 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547404 2.418461 3.593634 10.365623 1.543370 13 C 4.628596 3.288605 4.147158 11.729983 1.526363 14 C 2.979503 5.373904 6.881709 10.002834 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074240 4.236195 12.846165 2.558862 17 C 5.429854 3.619113 4.531083 12.087806 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380056 19 C 6.819450 4.964590 4.700314 14.132037 3.846636 20 C 6.765007 4.586849 4.969384 13.434568 3.828263 21 C 6.053846 2.197193 1.319030 12.396255 3.519276 22 C 2.308005 6.442328 7.885296 7.758006 4.737197 23 C 7.341410 5.155266 5.028914 14.374552 4.311337 24 C 2.445362 6.791883 8.700618 5.379526 5.486827 25 C 6.483732 1.320611 1.351415 11.976942 4.057462 26 C 3.731035 7.945950 9.762471 4.820352 6.766366 27 C 2.813729 6.650209 8.743853 4.823100 5.550233 28 C 4.860384 8.826926 10.732083 3.501497 7.862264 29 C 4.194768 7.676703 9.811368 3.503989 6.839517 30 C 5.050895 8.710828 10.759179 2.586587 7.899099 31 C 6.443941 9.855436 11.928212 1.159075 9.216244 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977125 2.711327 4.198532 9.386411 2.147920 34 H 3.942470 3.294437 3.912066 10.968099 2.193712 35 H 2.716931 5.306390 7.078377 9.185667 2.804510 36 H 4.009532 5.447977 6.769331 10.941961 2.747256 37 H 3.226813 6.382291 7.832657 10.061103 3.485010 38 H 3.768411 2.024624 4.126309 9.647550 1.926691 39 H 5.185100 3.571821 4.909208 11.367042 2.702149 40 H 7.561204 5.763774 5.176217 14.983004 4.705574 41 H 7.497359 5.199548 5.614899 13.827615 4.698394 42 H 6.355827 3.221359 2.146397 12.959748 3.911458 43 H 3.346880 7.271244 8.608509 7.731108 5.745605 44 H 7.216744 2.096394 2.142592 12.218593 4.891956 45 H 4.091830 8.317132 9.969846 5.620910 7.052490 46 H 2.428332 5.933428 8.088032 5.642346 4.775017 47 H 5.825006 9.759124 11.597075 3.479686 8.836926 48 H 4.821951 7.846597 10.046423 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371318 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459460 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501137 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144777 6.621379 8.269686 6.568712 4.715926 27 C 5.179959 5.774608 6.983532 5.293232 4.100222 28 C 7.328224 7.754262 9.364837 7.626031 5.958056 29 C 6.537152 7.042546 8.246552 6.554566 5.481920 30 C 7.501973 7.943355 9.359975 7.624937 6.283418 31 C 8.873260 9.269075 10.655299 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669551 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749426 6.231315 5.502954 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779736 8.538663 6.892030 4.845437 46 H 4.519082 5.192180 6.137584 4.513472 3.686331 47 H 8.268457 8.647559 10.346988 8.606372 6.854278 48 H 6.995147 7.489920 8.494182 6.867063 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190239 6.804906 4.131265 4.812840 22 C 6.620176 7.215325 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074609 25 C 4.521424 4.155541 7.319571 5.120151 4.788863 26 C 9.080987 9.059640 2.503940 10.442277 10.426597 27 C 8.057462 7.472848 2.471646 9.349184 8.840935 28 C 10.267253 10.042523 3.769098 11.619241 11.420359 29 C 9.370700 8.632016 3.747967 10.643842 9.987398 30 C 10.402828 9.856776 4.259227 11.716540 11.226896 31 C 11.743526 11.068670 5.686718 13.041328 12.426946 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947668 4.204134 4.614096 4.235903 5.206715 35 H 4.580975 3.791790 4.031489 5.600568 4.956732 36 H 3.415813 2.923453 5.315202 4.191097 3.782416 37 H 4.580930 4.559247 4.307635 5.533360 5.510790 38 H 3.956535 2.865157 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334758 4.694772 7.032590 4.001136 5.209393 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390810 4.671948 8.060208 5.861201 5.188251 45 H 9.207631 9.455106 2.734137 10.574119 10.798562 46 H 7.291314 6.512892 2.653293 8.536367 7.867823 47 H 11.198413 11.070649 4.643283 12.560333 12.448112 48 H 9.705411 8.710570 4.612886 10.921144 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847649 2.534264 9.728020 0.000000 25 C 2.083976 7.644011 5.216024 8.073953 0.000000 26 C 8.889407 3.026678 11.028799 1.398222 9.189528 27 C 8.047315 3.762480 9.668260 1.398191 7.930162 28 C 9.956583 4.405712 12.120124 2.416766 10.050992 29 C 9.210123 4.942932 10.891588 2.416757 8.909761 30 C 10.106855 5.207367 12.063348 2.792942 9.928071 31 C 11.354433 6.611674 13.326129 4.220453 11.030686 32 H 4.771387 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607979 3.877968 34 H 2.645235 4.380468 5.192242 5.889966 4.125361 35 H 6.308973 4.833282 5.727502 4.808717 6.486181 36 H 5.978648 5.788415 4.315966 6.336009 6.422927 37 H 6.866791 4.696292 5.918206 5.337369 7.509299 38 H 3.743990 5.581993 5.059070 5.562386 3.225334 39 H 4.678737 7.179795 3.365266 7.308239 4.239181 40 H 4.578297 8.487904 2.155553 9.943325 5.812653 41 H 5.648275 9.350621 2.135559 9.735987 5.304314 42 H 1.077201 6.800821 4.889289 8.190620 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427008 44 H 3.124390 8.493815 5.744408 8.685445 1.076893 45 H 9.011164 2.731423 11.279799 2.155349 9.531901 46 H 7.442387 4.017647 8.758573 2.137561 7.220013 47 H 10.805587 5.067549 13.111050 3.397110 10.958415 48 H 9.558840 5.880370 11.036013 3.397147 9.038852 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678140 4.916021 6.773048 6.146150 6.979704 34 H 6.899052 6.377855 8.126445 7.687774 8.479591 35 H 6.150588 4.565757 7.074609 5.743892 6.905395 36 H 7.639323 6.260895 8.677017 7.486568 8.615080 37 H 6.509506 5.482727 7.585334 6.720892 7.682276 38 H 6.873410 5.226621 7.725618 6.299126 7.480109 39 H 8.690666 6.897225 9.565422 7.963966 9.247128 40 H 11.112741 10.182992 12.338476 11.505083 12.523708 41 H 11.112526 9.370712 12.031884 10.437431 11.729576 42 H 9.166593 8.548583 10.314484 9.767884 10.593157 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803739 8.399787 10.562398 9.268829 10.321091 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294446 3.328527 0.000000 34 H 9.846642 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980785 2.482550 4.885742 4.825137 1.768737 38 H 8.647587 4.021465 2.527252 3.475706 3.438398 39 H 10.390676 4.256082 4.486579 4.652262 3.442166 40 H 13.875084 4.513951 6.118342 4.702633 6.487323 41 H 12.865169 5.744476 6.555640 6.209521 5.500870 42 H 11.887816 4.687311 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587258 5.141615 5.891202 44 H 11.334379 6.845358 4.764002 5.173197 7.096412 45 H 4.572043 6.840008 5.867575 6.891170 6.631546 46 H 4.589354 5.530703 4.446601 5.899206 3.688223 47 H 2.664815 8.941154 7.651594 8.952877 8.098481 48 H 2.666825 8.004644 6.646386 8.236631 5.947170 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583690 2.405782 0.000000 40 H 5.021533 6.209499 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214798 6.991694 4.554505 5.339772 4.212591 43 H 6.831468 5.670337 6.556952 8.231806 9.323957 44 H 7.098662 8.263757 3.744279 4.600378 6.581953 45 H 7.972308 6.748445 7.384622 9.197657 11.157181 46 H 5.406842 4.840993 4.341392 5.882831 9.420586 47 H 9.670490 8.509717 8.744786 10.619194 13.242983 48 H 7.709261 7.107716 6.403264 7.938102 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389269 7.447212 0.000000 44 H 5.505683 4.152652 9.280199 0.000000 45 H 11.556809 9.167435 2.264010 10.224161 0.000000 46 H 8.351949 8.005041 4.767167 7.662304 4.279379 47 H 13.080875 11.118329 4.706558 11.477677 2.452030 48 H 10.373803 10.204424 6.322577 9.286154 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336835500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938475936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3290 2938. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000003407 -0.000001988 2 9 0.000000125 -0.000003739 -0.000001394 3 9 0.000000457 -0.000000405 -0.000001871 4 8 -0.000000019 0.000001463 0.000000479 5 7 -0.000000640 -0.000001919 0.000002592 6 7 0.000000426 0.000000247 -0.000001131 7 7 -0.000001103 -0.000000122 0.000003690 8 7 -0.000001318 -0.000002339 0.000004520 9 7 -0.000000132 0.000005555 0.000002198 10 6 0.000000087 -0.000000344 -0.000000328 11 6 0.000000516 -0.000000693 -0.000002124 12 6 -0.000000417 -0.000001992 0.000001143 13 6 0.000000212 -0.000000349 -0.000000792 14 6 0.000000940 0.000001037 -0.000003425 15 6 0.000000282 -0.000001094 -0.000001731 16 6 0.000000223 -0.000002045 -0.000001255 17 6 0.000000131 0.000001287 -0.000000631 18 6 0.000000293 -0.000000560 -0.000000838 19 6 0.000000152 -0.000002116 -0.000001720 20 6 0.000000394 0.000001312 -0.000000872 21 6 -0.000001228 -0.000003119 0.000003326 22 6 0.000000187 -0.000002468 -0.000001439 23 6 0.000000390 -0.000000359 -0.000001632 24 6 0.000000061 0.000000695 -0.000000218 25 6 -0.000001239 -0.000000781 0.000004968 26 6 -0.000000126 0.000000038 -0.000000166 27 6 0.000000063 0.000002600 0.000000422 28 6 -0.000000076 0.000001211 0.000000769 29 6 -0.000000195 0.000003890 0.000000783 30 6 -0.000000085 0.000003206 0.000001074 31 6 0.000000196 0.000004568 0.000001515 32 1 0.000000553 -0.000001996 -0.000002786 33 1 -0.000000531 -0.000001662 0.000001669 34 1 -0.000000403 -0.000003414 0.000000578 35 1 0.000000874 0.000002313 -0.000002755 36 1 0.000001037 0.000001342 -0.000003693 37 1 0.000001265 0.000000742 -0.000004741 38 1 -0.000000345 0.000001467 0.000001801 39 1 0.000000194 0.000002588 -0.000000044 40 1 0.000000283 -0.000003439 -0.000002111 41 1 0.000000401 0.000002610 -0.000000739 42 1 -0.000001019 -0.000004618 0.000002670 43 1 0.000000024 -0.000003446 -0.000001214 44 1 -0.000001489 0.000000317 0.000005992 45 1 0.000000062 -0.000001405 -0.000000569 46 1 0.000000217 0.000003152 0.000000168 47 1 -0.000000025 0.000000788 0.000000602 48 1 0.000000082 0.000005402 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005992 RMS 0.000001943 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 0.000000058 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.82D-12 DEPred=-2.36D-11 R= 7.70D-02 Trust test= 7.70D-02 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00301 0.00365 0.00416 0.00585 Eigenvalues --- 0.00791 0.00905 0.01114 0.01482 0.01589 Eigenvalues --- 0.01824 0.01862 0.01942 0.02110 0.02121 Eigenvalues --- 0.02180 0.02184 0.02204 0.02217 0.02234 Eigenvalues --- 0.02240 0.02243 0.02255 0.02276 0.02282 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02445 Eigenvalues --- 0.02544 0.02617 0.03008 0.03311 0.04046 Eigenvalues --- 0.04774 0.04928 0.05166 0.05511 0.05659 Eigenvalues --- 0.05767 0.05877 0.06070 0.06534 0.07064 Eigenvalues --- 0.07408 0.07834 0.08256 0.09262 0.12717 Eigenvalues --- 0.14709 0.15482 0.15766 0.15969 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16010 0.16017 Eigenvalues --- 0.16049 0.16097 0.16171 0.16885 0.17522 Eigenvalues --- 0.18334 0.18814 0.20386 0.21898 0.22243 Eigenvalues --- 0.22437 0.22994 0.23288 0.23826 0.23950 Eigenvalues --- 0.24599 0.24713 0.24844 0.25004 0.25184 Eigenvalues --- 0.25251 0.25737 0.26409 0.26608 0.27338 Eigenvalues --- 0.28320 0.29251 0.29885 0.30538 0.31852 Eigenvalues --- 0.32701 0.33164 0.33366 0.34606 0.34947 Eigenvalues --- 0.34990 0.35020 0.35290 0.35367 0.35888 Eigenvalues --- 0.35932 0.35956 0.36001 0.36059 0.36091 Eigenvalues --- 0.36180 0.36243 0.36427 0.36546 0.36623 Eigenvalues --- 0.37679 0.39982 0.41285 0.42400 0.42918 Eigenvalues --- 0.43488 0.44126 0.45089 0.46069 0.46899 Eigenvalues --- 0.46967 0.47292 0.47736 0.48056 0.48295 Eigenvalues --- 0.48685 0.49478 0.49889 0.52501 0.53571 Eigenvalues --- 0.53928 0.54688 0.55982 0.58569 0.61171 Eigenvalues --- 0.65490 0.68766 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.71064148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49728 0.50272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 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3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 -0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.219399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597331 2.605477 2 9 0 -3.552193 -0.914078 1.745987 3 9 0 -6.931273 -0.946163 -1.482585 4 8 0 -0.781811 0.289166 -1.229429 5 7 0 -2.155323 1.985559 0.792027 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943809 2.720315 -0.320347 8 7 0 -3.759605 3.467978 0.783465 9 7 0 8.629794 0.828583 -1.738316 10 6 0 -1.498919 -0.196725 -0.124171 11 6 0 -0.868846 -1.561535 0.269909 12 6 0 -1.356860 0.807934 1.038786 13 6 0 -2.968061 -0.400398 -0.484618 14 6 0 -0.773309 -2.487955 -0.938977 15 6 0 0.484338 -1.383576 0.891253 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410411 -0.241553 -1.794936 18 6 0 2.646539 -0.947037 1.074618 19 6 0 -5.262377 -0.941250 0.156316 20 6 0 -4.740099 -0.422366 -2.148877 21 6 0 -3.247930 2.435172 1.424822 22 6 0 2.385732 -1.203370 2.393209 23 6 0 -5.644073 -0.769088 -1.162303 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930773 3.596649 -0.276160 26 6 0 5.115887 -0.571103 1.249849 27 6 0 4.002987 -0.207976 -0.854855 28 6 0 6.321954 -0.210272 0.681422 29 6 0 5.204962 0.153683 -1.433397 30 6 0 6.373604 0.155442 -0.667374 31 6 0 7.618518 0.527045 -1.258891 32 1 0 -1.530340 -1.997881 1.019780 33 1 0 -0.309783 1.097452 1.110585 34 1 0 -1.677497 0.381433 1.984435 35 1 0 -0.088054 -2.064647 -1.668710 36 1 0 -1.750479 -2.615728 -1.401886 37 1 0 -0.402017 -3.464961 -0.634795 38 1 0 -1.000097 1.231858 -1.316843 39 1 0 -2.680050 0.024163 -2.544450 40 1 0 -5.973703 -1.208748 0.922032 41 1 0 -5.077583 -0.298351 -3.166825 42 1 0 -3.619612 1.987751 2.331480 43 1 0 3.059520 -1.180713 3.232075 44 1 0 -3.047989 4.353597 -1.033121 45 1 0 5.093743 -0.861473 2.290913 46 1 0 3.092475 -0.211826 -1.435475 47 1 0 7.227143 -0.212517 1.271152 48 1 0 5.247029 0.436388 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946632 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073113 4.828730 7 N 5.862491 4.479448 6.298306 2.843792 1.349808 8 N 7.011579 4.491312 5.888897 4.798317 2.184344 9 N 9.333277 12.789764 15.664033 9.440777 11.138222 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340579 2.383418 3.809134 12 C 3.550789 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235070 9.913312 4.311660 5.633636 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378342 5.783896 4.210954 1.340288 22 C 1.712068 5.980095 10.094281 5.038303 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055692 5.099748 6.617435 25 C 6.978957 4.982158 6.172245 4.057857 2.082776 26 C 4.700954 8.689039 12.358840 6.455209 7.721180 27 C 4.959417 8.021453 10.977113 4.825117 6.741558 28 C 6.071266 9.956275 13.448884 7.373213 8.757747 29 C 6.274978 9.377439 12.186069 5.991779 7.904560 30 C 6.752637 10.270815 13.375270 7.178702 8.844307 31 C 8.176438 11.657226 14.625895 8.403748 10.092646 32 H 2.792563 2.406220 6.044669 3.293906 4.038597 33 H 3.253358 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936519 2.492931 5.170397 36 H 4.823346 4.006356 5.443765 3.066996 5.113609 37 H 3.908462 4.700929 7.049416 3.819856 5.900684 38 H 5.137428 4.527601 6.320609 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645770 2.961074 5.841408 4.859874 2.124632 43 H 2.445002 6.781910 11.049840 6.068063 6.570670 44 H 7.934116 5.977128 6.585542 4.657649 3.120195 45 H 4.433387 8.663251 12.603470 6.945424 7.931028 46 H 4.880079 7.400438 10.050721 3.911975 6.109800 47 H 6.772713 10.812573 14.442370 8.405233 9.648408 48 H 7.094057 9.852400 12.296669 6.157997 8.238357 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000052 2.252669 0.000000 9 N 7.584627 10.834683 12.915998 0.000000 10 C 3.194208 2.957285 4.400517 10.307645 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547402 2.418461 3.593634 10.365616 1.543370 13 C 4.628595 3.288606 4.147157 11.729979 1.526363 14 C 2.979504 5.373904 6.881708 10.002836 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524482 16 C 5.496477 4.074241 4.236193 12.846161 2.558862 17 C 5.429852 3.619115 4.531082 12.087802 2.539147 18 C 1.374995 6.038766 7.785616 6.845785 4.380055 19 C 6.819449 4.964591 4.700312 14.132034 3.846636 20 C 6.765006 4.586852 4.969384 13.434564 3.828263 21 C 6.053843 2.197193 1.319030 12.396246 3.519275 22 C 2.308005 6.442330 7.885299 7.758006 4.737198 23 C 7.341409 5.155267 5.028912 14.374549 4.311337 24 C 2.445362 6.791878 8.700614 5.379526 5.486825 25 C 6.483729 1.320611 1.351415 11.976928 4.057461 26 C 3.731034 7.945958 9.762482 4.820352 6.766369 27 C 2.813730 6.650186 8.743831 4.823101 5.550225 28 C 4.860383 8.826931 10.732090 3.501497 7.862265 29 C 4.194768 7.676679 9.811345 3.503990 6.839508 30 C 5.050894 8.710818 10.759171 2.586587 7.899095 31 C 6.443941 9.855424 11.928201 1.159075 9.216240 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977122 2.711326 4.198533 9.386403 2.147920 34 H 3.942469 3.294437 3.912067 10.968094 2.193712 35 H 2.716932 5.306390 7.078375 9.185669 2.804510 36 H 4.009533 5.447977 6.769329 10.941963 2.747256 37 H 3.226815 6.382291 7.832656 10.061108 3.485010 38 H 3.768409 2.024624 4.126308 9.647542 1.926691 39 H 5.185098 3.571823 4.909208 11.367037 2.702149 40 H 7.561204 5.763774 5.176215 14.983001 4.705574 41 H 7.497357 5.199550 5.614899 13.827611 4.698394 42 H 6.355825 3.221359 2.146397 12.959741 3.911457 43 H 3.346879 7.271246 8.608512 7.731108 5.745606 44 H 7.216740 2.096394 2.142592 12.218578 4.891956 45 H 4.091828 8.317152 9.969871 5.620911 7.052497 46 H 2.428334 5.933390 8.087995 5.642346 4.775002 47 H 5.825005 9.759136 11.597091 3.479687 8.836930 48 H 4.821952 7.846561 10.046387 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568374 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872750 5.810381 20 C 4.704767 4.808445 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501135 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621386 8.269688 6.568707 4.715925 27 C 5.179959 5.774592 6.983525 5.293240 4.100222 28 C 7.328223 7.754266 9.364837 7.626027 5.958055 29 C 6.537152 7.042531 8.246545 6.554573 5.481920 30 C 7.501972 7.943350 9.359972 7.624938 6.283418 31 C 8.873260 9.269069 10.655295 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714524 1.085801 2.893620 4.194911 2.997305 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899322 2.122760 3.538917 4.878436 40 H 5.158420 5.039432 3.415549 5.669552 6.460481 41 H 5.578552 5.723182 3.413902 5.318312 6.969984 42 H 4.941075 2.860607 3.749424 6.231314 5.502955 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210399 7.006832 45 H 6.334588 6.779751 8.538668 6.892019 4.845436 46 H 4.519083 5.192154 6.137572 4.513487 3.686331 47 H 8.268456 8.647568 10.346991 8.606365 6.854277 48 H 6.995147 7.489899 8.494172 6.867074 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190238 6.804906 4.131263 4.812839 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521424 4.155542 7.319569 5.120151 4.788864 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057456 7.472841 2.471646 9.349179 8.840929 28 C 10.267254 10.042522 3.769098 11.619242 11.420359 29 C 9.370694 8.632009 3.747967 10.643837 9.987392 30 C 10.402825 9.856772 4.259227 11.716538 11.226893 31 C 11.743524 11.068666 5.686718 13.041325 12.426942 32 H 2.760640 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204134 4.614097 4.235903 5.206716 35 H 4.580975 3.791789 4.031488 5.600568 4.956730 36 H 3.415814 2.923451 5.315202 4.191097 3.782415 37 H 4.580931 4.559246 4.307635 5.533360 5.510788 38 H 3.956535 2.865158 4.874897 5.005960 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694770 7.032591 4.001133 5.209391 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390810 4.671949 8.060206 5.861201 5.188253 45 H 9.207637 9.455110 2.734136 10.574124 10.798565 46 H 7.291304 6.512882 2.653293 8.536359 7.867814 47 H 11.198417 11.070650 4.643283 12.560336 12.448113 48 H 9.705402 8.710560 4.612886 10.921135 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847646 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216024 8.073949 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189538 27 C 8.047295 3.762479 9.668255 1.398191 7.930138 28 C 9.956590 4.405713 12.120124 2.416766 10.050998 29 C 9.210102 4.942931 10.891582 2.416757 8.909736 30 C 10.106847 5.207367 12.063344 2.792942 9.928060 31 C 11.354424 6.611674 13.326125 4.220453 11.030674 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768913 6.091358 4.607976 3.877968 34 H 2.645235 4.380471 5.192242 5.889965 4.125361 35 H 6.308972 4.833281 5.727502 4.808717 6.486180 36 H 5.978647 5.788414 4.315965 6.336009 6.422926 37 H 6.866790 4.696290 5.918205 5.337370 7.509298 38 H 3.743988 5.581994 5.059070 5.562384 3.225333 39 H 4.678736 7.179795 3.365265 7.308236 4.239182 40 H 4.578295 8.487906 2.155553 9.943324 5.812653 41 H 5.648274 9.350620 2.135559 9.735985 5.304316 42 H 1.077201 6.800825 4.889286 8.190618 3.140515 43 H 7.491642 1.076197 9.758715 2.940266 8.427011 44 H 3.124390 8.493817 5.744409 8.685440 1.076893 45 H 9.011187 2.731425 11.279802 2.155349 9.531924 46 H 7.442354 4.017645 8.758564 2.137561 7.219974 47 H 10.805602 5.067550 13.111052 3.397111 10.958429 48 H 9.558809 5.880368 11.036004 3.397147 9.038814 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678148 4.916003 6.773053 6.146133 6.979697 34 H 6.899059 6.377843 8.126449 7.687762 8.479587 35 H 6.150582 4.565765 7.074605 5.743900 6.905396 36 H 7.639318 6.260902 8.677014 7.486574 8.615081 37 H 6.509498 5.482740 7.585329 6.720905 7.682279 38 H 6.873415 5.226605 7.725621 6.299111 7.480103 39 H 8.690666 6.897217 9.565421 7.963958 9.247124 40 H 11.112744 10.182987 12.338477 11.505078 12.523706 41 H 11.112526 9.370706 12.031883 10.437425 11.729572 42 H 9.166603 8.548566 10.314491 9.767866 10.593151 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803748 8.399761 10.562404 9.268802 10.321079 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294440 3.328527 0.000000 34 H 9.846637 2.571643 1.773962 0.000000 35 H 8.141012 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980790 2.482550 4.885741 4.825138 1.768737 38 H 8.647580 4.021465 2.527252 3.475706 3.438398 39 H 10.390671 4.256081 4.486579 4.652263 3.442164 40 H 13.875081 4.513952 6.118342 4.702633 6.487324 41 H 12.865165 5.744475 6.555640 6.209522 5.500868 42 H 11.887809 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587260 5.141618 5.891202 44 H 11.334365 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840005 5.867593 6.891186 6.631535 46 H 4.589354 5.530704 4.446571 5.899185 3.688240 47 H 2.664816 8.941153 7.651604 8.952886 8.098474 48 H 2.666825 8.004646 6.646361 8.236613 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023007 4.583688 2.405782 0.000000 40 H 5.021534 6.209500 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283760 42 H 6.214796 6.991693 4.554503 5.339770 4.212588 43 H 6.831468 5.670336 6.556954 8.231806 9.323958 44 H 7.098662 8.263756 3.744277 4.600380 6.581953 45 H 7.972299 6.748428 7.384634 9.197659 11.157186 46 H 5.406855 4.841017 4.341364 5.882819 9.420578 47 H 9.670484 8.509706 8.744793 10.619195 13.242987 48 H 7.709272 7.107735 6.403241 7.938091 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505685 4.152652 9.280201 0.000000 45 H 11.556811 9.167458 2.264015 10.224184 0.000000 46 H 8.351941 8.005012 4.767164 7.662263 4.279378 47 H 13.080875 11.118344 4.706560 11.477691 2.452030 48 H 10.373794 10.204396 6.322575 9.286112 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338474806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940115219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000003413 -0.000001991 2 9 0.000000095 -0.000003722 -0.000001572 3 9 0.000000447 -0.000000405 -0.000001896 4 8 -0.000000012 0.000001440 0.000000481 5 7 -0.000000954 -0.000001938 0.000002791 6 7 0.000000205 0.000000190 -0.000001147 7 7 -0.000000914 -0.000000312 0.000003843 8 7 -0.000001366 -0.000002527 0.000004696 9 7 -0.000000199 0.000005531 0.000002234 10 6 0.000000022 -0.000000348 -0.000000277 11 6 0.000000461 -0.000000689 -0.000002069 12 6 -0.000000446 -0.000001907 0.000001143 13 6 0.000000078 -0.000000421 -0.000000588 14 6 0.000000945 0.000001002 -0.000003417 15 6 0.000000449 -0.000001055 -0.000001815 16 6 0.000000178 -0.000002049 -0.000001343 17 6 0.000000266 0.000001296 -0.000000515 18 6 0.000000141 -0.000000580 -0.000000933 19 6 0.000000378 -0.000002094 -0.000001685 20 6 0.000000321 0.000001324 -0.000000962 21 6 -0.000000947 -0.000003196 0.000003224 22 6 0.000000122 -0.000002511 -0.000001224 23 6 0.000000312 -0.000000417 -0.000001416 24 6 0.000000130 0.000000727 -0.000000244 25 6 -0.000001362 -0.000000553 0.000004848 26 6 0.000000135 0.000000091 -0.000000096 27 6 0.000000160 0.000002665 0.000000157 28 6 -0.000000024 0.000001340 0.000000448 29 6 0.000000123 0.000003860 0.000000944 30 6 -0.000000043 0.000003225 0.000001023 31 6 -0.000000156 0.000004454 0.000001679 32 1 0.000000588 -0.000001959 -0.000002825 33 1 -0.000000559 -0.000001669 0.000001666 34 1 -0.000000362 -0.000003384 0.000000480 35 1 0.000000877 0.000002310 -0.000002757 36 1 0.000001056 0.000001340 -0.000003689 37 1 0.000001260 0.000000756 -0.000004755 38 1 -0.000000331 0.000001500 0.000001774 39 1 0.000000223 0.000002624 -0.000000100 40 1 0.000000312 -0.000003434 -0.000002169 41 1 0.000000375 0.000002631 -0.000000817 42 1 -0.000000971 -0.000004536 0.000002517 43 1 0.000000081 -0.000003438 -0.000001160 44 1 -0.000001494 0.000000382 0.000005924 45 1 0.000000025 -0.000001377 -0.000000507 46 1 0.000000184 0.000003102 0.000000176 47 1 -0.000000117 0.000000817 0.000000601 48 1 0.000000050 0.000005329 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000035 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -1.64D-11 DEPred=-1.22D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00224 0.00376 0.00451 0.00593 Eigenvalues --- 0.00794 0.00920 0.01131 0.01464 0.01590 Eigenvalues --- 0.01831 0.01868 0.01942 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02203 0.02220 0.02233 Eigenvalues --- 0.02242 0.02245 0.02255 0.02281 0.02283 Eigenvalues --- 0.02292 0.02314 0.02319 0.02332 0.02433 Eigenvalues --- 0.02543 0.02616 0.03044 0.03369 0.04060 Eigenvalues --- 0.04846 0.05074 0.05169 0.05503 0.05666 Eigenvalues --- 0.05770 0.05921 0.06106 0.06571 0.07074 Eigenvalues --- 0.07465 0.07847 0.08264 0.09308 0.12732 Eigenvalues --- 0.14828 0.15516 0.15751 0.15975 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16045 0.16099 0.16173 0.16900 0.17520 Eigenvalues --- 0.18337 0.18844 0.20747 0.21905 0.22272 Eigenvalues --- 0.22428 0.23148 0.23271 0.23832 0.23981 Eigenvalues --- 0.24673 0.24728 0.24833 0.25003 0.25188 Eigenvalues --- 0.25257 0.25738 0.26410 0.26705 0.27353 Eigenvalues --- 0.28348 0.29187 0.29908 0.30765 0.31925 Eigenvalues --- 0.32724 0.33199 0.33424 0.34668 0.34951 Eigenvalues --- 0.34995 0.35019 0.35292 0.35419 0.35887 Eigenvalues --- 0.35932 0.35957 0.36013 0.36060 0.36098 Eigenvalues --- 0.36175 0.36234 0.36443 0.36547 0.36665 Eigenvalues --- 0.37833 0.40022 0.41380 0.42438 0.42921 Eigenvalues --- 0.43386 0.44155 0.45160 0.46061 0.46688 Eigenvalues --- 0.46964 0.47351 0.47756 0.48056 0.48289 Eigenvalues --- 0.48770 0.49510 0.49842 0.52515 0.53437 Eigenvalues --- 0.53898 0.54752 0.56118 0.58704 0.61164 Eigenvalues --- 0.65425 0.68749 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.93506899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62107 0.37893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 -0.00000 0.00000 0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 -0.00000 0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 -0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 0.00000 2.14044 A56 2.21508 -0.00000 -0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 -0.00000 -0.00000 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3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.423876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597335 2.605474 2 9 0 -3.552192 -0.914078 1.745987 3 9 0 -6.931275 -0.946161 -1.482582 4 8 0 -0.781812 0.289165 -1.229431 5 7 0 -2.155322 1.985558 0.792027 6 7 0 1.555545 -1.055266 0.244779 7 7 0 -1.943810 2.720314 -0.320347 8 7 0 -3.759602 3.467979 0.783471 9 7 0 8.629795 0.828585 -1.738312 10 6 0 -1.498919 -0.196725 -0.124173 11 6 0 -0.868846 -1.561535 0.269906 12 6 0 -1.356859 0.807933 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487955 -0.938981 15 6 0 0.484338 -1.383577 0.891250 16 6 0 -3.928508 -0.752145 0.455810 17 6 0 -3.410413 -0.241552 -1.794936 18 6 0 2.646538 -0.947038 1.074617 19 6 0 -5.262377 -0.941249 0.156317 20 6 0 -4.740102 -0.422364 -2.148876 21 6 0 -3.247926 2.435172 1.424826 22 6 0 2.385730 -1.203373 2.393208 23 6 0 -5.644075 -0.769086 -1.162301 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930773 3.596650 -0.276156 26 6 0 5.115885 -0.571093 1.249852 27 6 0 4.002990 -0.207986 -0.854858 28 6 0 6.321951 -0.210261 0.681427 29 6 0 5.204965 0.153673 -1.433399 30 6 0 6.373604 0.155443 -0.667372 31 6 0 7.618519 0.527046 -1.258888 32 1 0 -1.530340 -1.997882 1.019777 33 1 0 -0.309781 1.097451 1.110582 34 1 0 -1.677494 0.381431 1.984433 35 1 0 -0.088054 -2.064648 -1.668713 36 1 0 -1.750480 -2.615727 -1.401890 37 1 0 -0.402018 -3.464961 -0.634799 38 1 0 -1.000097 1.231858 -1.316846 39 1 0 -2.680052 0.024164 -2.544451 40 1 0 -5.973702 -1.208747 0.922034 41 1 0 -5.077586 -0.298349 -3.166823 42 1 0 -3.619606 1.987751 2.331485 43 1 0 3.059518 -1.180717 3.232074 44 1 0 -3.047990 4.353597 -1.033117 45 1 0 5.093738 -0.861454 2.290919 46 1 0 3.092480 -0.211844 -1.435481 47 1 0 7.227139 -0.212498 1.271159 48 1 0 5.247034 0.436370 -2.475357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946632 3.356959 6.048020 2.974991 0.000000 6 N 2.557928 5.325648 8.661512 3.073114 4.828729 7 N 5.862492 4.479446 6.298304 2.843793 1.349808 8 N 7.011577 4.491312 5.888899 4.798319 2.184344 9 N 9.333277 12.789763 15.664036 9.440778 11.138221 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550789 2.878358 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371276 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235068 9.913312 4.311661 5.633634 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788287 3.378342 5.783899 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038304 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055692 5.099750 6.617433 25 C 6.978957 4.982157 6.172245 4.057859 2.082776 26 C 4.700953 8.689035 12.358840 6.455209 7.721173 27 C 4.959418 8.021454 10.977116 4.825121 6.741563 28 C 6.071266 9.956272 13.448884 7.373212 8.757740 29 C 6.274979 9.377440 12.186072 5.991783 7.904564 30 C 6.752637 10.270813 13.375272 7.178703 8.844306 31 C 8.176438 11.657224 14.625897 8.403750 10.092644 32 H 2.792563 2.406220 6.044668 3.293906 4.038597 33 H 3.253359 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433110 3.337617 2.055085 35 H 4.377383 4.998423 6.936521 2.492931 5.170397 36 H 4.823346 4.006358 5.443767 3.066995 5.113609 37 H 3.908462 4.700929 7.049417 3.819856 5.900684 38 H 5.137429 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925841 2.574770 2.601552 5.816207 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961076 5.841412 4.859876 2.124632 43 H 2.445002 6.781907 11.049839 6.068064 6.570668 44 H 7.934116 5.977127 6.585541 4.657651 3.120195 45 H 4.433386 8.663245 12.603468 6.945422 7.931016 46 H 4.880080 7.400441 10.050726 3.911982 6.109811 47 H 6.772713 10.812569 14.442369 8.405231 9.648398 48 H 7.094058 9.852402 12.296674 6.158002 8.238365 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834685 12.915996 0.000000 10 C 3.194208 2.957284 4.400518 10.307646 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547400 2.418461 3.593634 10.365614 1.543370 13 C 4.628595 3.288605 4.147159 11.729981 1.526363 14 C 2.979505 5.373904 6.881710 10.002837 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496476 4.074239 4.236194 12.846162 2.558862 17 C 5.429853 3.619114 4.531085 12.087805 2.539147 18 C 1.374995 6.038766 7.785614 6.845786 4.380055 19 C 6.819449 4.964589 4.700314 14.132035 3.846636 20 C 6.765007 4.586850 4.969387 13.434567 3.828263 21 C 6.053842 2.197193 1.319030 12.396243 3.519276 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341410 5.155265 5.028915 14.374551 4.311337 24 C 2.445362 6.791879 8.700612 5.379526 5.486825 25 C 6.483729 1.320611 1.351415 11.976929 4.057462 26 C 3.731034 7.945953 9.762473 4.820352 6.766367 27 C 2.813729 6.650193 8.743836 4.823101 5.550228 28 C 4.860383 8.826926 10.732082 3.501497 7.862263 29 C 4.194768 7.676686 9.811350 3.503990 6.839511 30 C 5.050895 8.710819 10.759169 2.586587 7.899095 31 C 6.443941 9.855425 11.928200 1.159075 9.216241 32 H 3.318408 4.922222 5.907714 10.900658 2.133958 33 H 2.977120 2.711327 4.198532 9.386400 2.147920 34 H 3.942466 3.294437 3.912067 10.968090 2.193712 35 H 2.716932 5.306391 7.078377 9.185670 2.804510 36 H 4.009533 5.447976 6.769332 10.941964 2.747255 37 H 3.226816 6.382291 7.832657 10.061110 3.485010 38 H 3.768410 2.024625 4.126310 9.647544 1.926691 39 H 5.185099 3.571823 4.909211 11.367041 2.702149 40 H 7.561203 5.763772 5.176216 14.983001 4.705574 41 H 7.497358 5.199549 5.614902 13.827615 4.698394 42 H 6.355823 3.221359 2.146397 12.959736 3.911459 43 H 3.346880 7.271247 8.608509 7.731107 5.745606 44 H 7.216741 2.096394 2.142592 12.218580 4.891956 45 H 4.091829 8.317142 9.969856 5.620911 7.052493 46 H 2.428333 5.933404 8.088008 5.642346 4.775007 47 H 5.825006 9.759128 11.597078 3.479686 8.836927 48 H 4.821951 7.846573 10.046398 3.484270 7.171942 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479009 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852672 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366316 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501132 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150486 26 C 6.144776 6.621380 8.269687 6.568711 4.715925 27 C 5.179959 5.774595 6.983528 5.293238 4.100222 28 C 7.328223 7.754260 9.364836 7.626030 5.958056 29 C 6.537153 7.042533 8.246547 6.554572 5.481920 30 C 7.501973 7.943348 9.359973 7.624940 6.283418 31 C 8.873260 9.269067 10.655296 8.922744 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899322 2.122760 3.538918 4.878437 40 H 5.158419 5.039432 3.415549 5.669553 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749427 6.231316 5.502953 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334589 6.779741 8.538665 6.892025 4.845436 46 H 4.519083 5.192162 6.137577 4.513482 3.686331 47 H 8.268457 8.647560 10.346989 8.606370 6.854277 48 H 6.995147 7.489903 8.494176 6.867072 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190241 6.804903 4.131265 4.812842 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705521 1.466535 9.215922 9.074608 25 C 4.521423 4.155543 7.319569 5.120150 4.788864 26 C 9.080987 9.059640 2.503940 10.442277 10.426598 27 C 8.057457 7.472845 2.471646 9.349181 8.840933 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370696 8.632013 3.747967 10.643839 9.987396 30 C 10.402825 9.856774 4.259227 11.716538 11.226895 31 C 11.743524 11.068669 5.686718 13.041326 12.426945 32 H 2.760639 3.813394 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947668 4.204134 4.614093 4.235903 5.206716 35 H 4.580977 3.791791 4.031489 5.600570 4.956733 36 H 3.415815 2.923452 5.315202 4.191099 3.782416 37 H 4.580931 4.559246 4.307637 5.533361 5.510789 38 H 3.956534 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334758 4.694774 7.032586 4.001137 5.209395 43 H 7.531522 8.246992 2.209022 8.875335 9.505987 44 H 5.390809 4.671950 8.060207 5.861200 5.188253 45 H 9.207633 9.455108 2.734137 10.574120 10.798564 46 H 7.291308 6.512887 2.653293 8.536363 7.867819 47 H 11.198414 11.070650 4.643283 12.560333 12.448113 48 H 9.705405 8.710565 4.612886 10.921139 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764664 8.792498 0.000000 24 C 7.847643 2.534264 9.728020 0.000000 25 C 2.083977 7.644013 5.216024 8.073948 0.000000 26 C 8.889408 3.026678 11.028799 1.398222 9.189531 27 C 8.047299 3.762480 9.668258 1.398191 7.930146 28 C 9.956581 4.405712 12.120124 2.416766 10.050992 29 C 9.210106 4.942932 10.891586 2.416757 8.909743 30 C 10.106845 5.207367 12.063346 2.792942 9.928061 31 C 11.354421 6.611674 13.326127 4.220453 11.030675 32 H 4.771387 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768913 6.091358 4.607974 3.877968 34 H 2.645235 4.380467 5.192243 5.889961 4.125361 35 H 6.308974 4.833281 5.727504 4.808718 6.486182 36 H 5.978649 5.788415 4.315967 6.336010 6.422927 37 H 6.866791 4.696291 5.918206 5.337372 7.509299 38 H 3.743990 5.581995 5.059070 5.562385 3.225335 39 H 4.678739 7.179796 3.365265 7.308238 4.239183 40 H 4.578297 8.487903 2.155553 9.943323 5.812651 41 H 5.648277 9.350621 2.135559 9.735987 5.304317 42 H 1.077201 6.800820 4.889291 8.190614 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427010 44 H 3.124390 8.493817 5.744408 8.685441 1.076893 45 H 9.011172 2.731424 11.279800 2.155349 9.531912 46 H 7.442365 4.017646 8.758569 2.137561 7.219988 47 H 10.805589 5.067550 13.111051 3.397111 10.958420 48 H 9.558817 5.880369 11.036009 3.397147 9.038826 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110297 8.060307 7.484089 8.363948 33 H 5.678141 4.916005 6.773046 6.146135 6.979695 34 H 6.899051 6.377843 8.126442 7.687762 8.479583 35 H 6.150586 4.565763 7.074608 5.743898 6.905398 36 H 7.639321 6.260900 8.677017 7.486573 8.615082 37 H 6.509503 5.482737 7.585334 6.720903 7.682281 38 H 6.873413 5.226611 7.725619 6.299116 7.480104 39 H 8.690667 6.897222 9.565423 7.963963 9.247127 40 H 11.112741 10.182989 12.338475 11.505079 12.523706 41 H 11.112527 9.370710 12.031885 10.437430 11.729576 42 H 9.166592 8.548568 10.314481 9.767868 10.593147 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803743 8.399770 10.562399 9.268811 10.321081 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294437 3.328528 0.000000 34 H 9.846634 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674943 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980792 2.482550 4.885741 4.825137 1.768737 38 H 8.647581 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256081 4.486579 4.652263 3.442166 40 H 13.875081 4.513951 6.118342 4.702633 6.487326 41 H 12.865169 5.744475 6.555640 6.209522 5.500871 42 H 11.887804 4.687311 3.638431 2.544113 6.700402 43 H 6.623419 5.160312 4.587260 5.141615 5.891202 44 H 11.334367 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840006 5.867582 6.891175 6.631541 46 H 4.589354 5.530704 4.446579 5.899190 3.688234 47 H 2.664816 8.941154 7.651595 8.952877 8.098478 48 H 2.666825 8.004646 6.646366 8.236616 5.947179 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023007 4.583689 2.405782 0.000000 40 H 5.021536 6.209501 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731793 2.497905 4.283761 42 H 6.214800 6.991694 4.554505 5.339774 4.212591 43 H 6.831468 5.670336 6.556955 8.231807 9.323955 44 H 7.098662 8.263757 3.744279 4.600381 6.581951 45 H 7.972304 6.748438 7.384629 9.197659 11.157182 46 H 5.406851 4.841010 4.341375 5.882826 9.420581 47 H 9.670488 8.509714 8.744790 10.619196 13.242983 48 H 7.709269 7.107731 6.403249 7.938097 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389270 7.447211 0.000000 44 H 5.505685 4.152652 9.280202 0.000000 45 H 11.556811 9.167442 2.264013 10.224173 0.000000 46 H 8.351946 8.005020 4.767165 7.662279 4.279379 47 H 13.080876 11.118330 4.706559 11.477682 2.452030 48 H 10.373800 10.204402 6.322576 9.286127 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338109137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939749572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000003402 -0.000002006 2 9 0.000000072 -0.000003693 -0.000001685 3 9 0.000000408 -0.000000408 -0.000001918 4 8 -0.000000003 0.000001431 0.000000465 5 7 -0.000001139 -0.000001862 0.000003021 6 7 0.000000161 0.000000166 -0.000001125 7 7 -0.000000756 -0.000000438 0.000003821 8 7 -0.000001358 -0.000002637 0.000004821 9 7 -0.000000305 0.000005478 0.000002261 10 6 -0.000000020 -0.000000383 -0.000000218 11 6 0.000000468 -0.000000708 -0.000002070 12 6 -0.000000478 -0.000001875 0.000001138 13 6 0.000000027 -0.000000451 -0.000000553 14 6 0.000000954 0.000001027 -0.000003409 15 6 0.000000538 -0.000001022 -0.000001829 16 6 0.000000164 -0.000002056 -0.000001309 17 6 0.000000381 0.000001308 -0.000000414 18 6 0.000000046 -0.000000571 -0.000001058 19 6 0.000000467 -0.000002082 -0.000001680 20 6 0.000000250 0.000001319 -0.000001027 21 6 -0.000000846 -0.000003246 0.000003064 22 6 0.000000116 -0.000002536 -0.000001124 23 6 0.000000323 -0.000000441 -0.000001285 24 6 0.000000138 0.000000732 -0.000000270 25 6 -0.000001477 -0.000000438 0.000004836 26 6 0.000000163 0.000000075 -0.000000060 27 6 0.000000128 0.000002679 0.000000146 28 6 -0.000000015 0.000001306 0.000000473 29 6 0.000000083 0.000003885 0.000000935 30 6 -0.000000141 0.000003191 0.000001038 31 6 0.000000130 0.000004573 0.000001584 32 1 0.000000602 -0.000001962 -0.000002835 33 1 -0.000000545 -0.000001684 0.000001660 34 1 -0.000000355 -0.000003354 0.000000452 35 1 0.000000867 0.000002305 -0.000002750 36 1 0.000001047 0.000001338 -0.000003697 37 1 0.000001261 0.000000754 -0.000004758 38 1 -0.000000337 0.000001511 0.000001760 39 1 0.000000244 0.000002631 -0.000000145 40 1 0.000000323 -0.000003427 -0.000002202 41 1 0.000000371 0.000002635 -0.000000849 42 1 -0.000000944 -0.000004489 0.000002427 43 1 0.000000103 -0.000003438 -0.000001138 44 1 -0.000001489 0.000000404 0.000005899 45 1 0.000000023 -0.000001417 -0.000000501 46 1 0.000000161 0.000003125 0.000000194 47 1 -0.000000087 0.000000788 0.000000599 48 1 0.000000053 0.000005359 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000055 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 8.64D-12 DEPred=-3.42D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00233 0.00370 0.00431 0.00583 Eigenvalues --- 0.00789 0.00917 0.01100 0.01485 0.01593 Eigenvalues --- 0.01831 0.01866 0.01940 0.02110 0.02120 Eigenvalues --- 0.02180 0.02184 0.02205 0.02219 0.02235 Eigenvalues --- 0.02241 0.02243 0.02255 0.02276 0.02281 Eigenvalues --- 0.02292 0.02314 0.02319 0.02331 0.02440 Eigenvalues --- 0.02544 0.02645 0.03014 0.03326 0.04056 Eigenvalues --- 0.04834 0.04977 0.05163 0.05504 0.05664 Eigenvalues --- 0.05769 0.05911 0.06063 0.06519 0.07105 Eigenvalues --- 0.07439 0.07838 0.08271 0.09283 0.12738 Eigenvalues --- 0.14868 0.15506 0.15752 0.15975 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16017 Eigenvalues --- 0.16055 0.16100 0.16176 0.16910 0.17576 Eigenvalues --- 0.18338 0.18851 0.20485 0.21914 0.22281 Eigenvalues --- 0.22452 0.23045 0.23299 0.23858 0.23975 Eigenvalues --- 0.24665 0.24718 0.24826 0.25014 0.25196 Eigenvalues --- 0.25265 0.25738 0.26414 0.26632 0.27360 Eigenvalues --- 0.28380 0.29301 0.29902 0.30647 0.31908 Eigenvalues --- 0.32758 0.33164 0.33375 0.34599 0.34947 Eigenvalues --- 0.34993 0.35020 0.35293 0.35380 0.35887 Eigenvalues --- 0.35932 0.35957 0.36015 0.36059 0.36091 Eigenvalues --- 0.36169 0.36250 0.36484 0.36554 0.36619 Eigenvalues --- 0.37820 0.39983 0.41256 0.42389 0.42927 Eigenvalues --- 0.43512 0.44186 0.45247 0.46003 0.46557 Eigenvalues --- 0.47001 0.47319 0.47769 0.48051 0.48304 Eigenvalues --- 0.48831 0.49495 0.49855 0.52489 0.53249 Eigenvalues --- 0.53892 0.54855 0.56221 0.58631 0.61146 Eigenvalues --- 0.65455 0.68601 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.40293791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59820095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -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 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.239251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597316 2.605485 2 9 0 -3.552198 -0.914072 1.745988 3 9 0 -6.931267 -0.946176 -1.482595 4 8 0 -0.781809 0.289167 -1.229423 5 7 0 -2.155330 1.985562 0.792025 6 7 0 1.555546 -1.055262 0.244786 7 7 0 -1.943809 2.720321 -0.320346 8 7 0 -3.759618 3.467975 0.783452 9 7 0 8.629795 0.828574 -1.738326 10 6 0 -1.498919 -0.196722 -0.124166 11 6 0 -0.868845 -1.561530 0.269918 12 6 0 -1.356866 0.807940 1.038789 13 6 0 -2.968060 -0.400399 -0.484617 14 6 0 -0.773308 -2.487954 -0.938964 15 6 0 0.484340 -1.383568 0.891261 16 6 0 -3.928509 -0.752145 0.455809 17 6 0 -3.410406 -0.241558 -1.794937 18 6 0 2.646541 -0.947033 1.074621 19 6 0 -5.262376 -0.941254 0.156311 20 6 0 -4.740093 -0.422375 -2.148882 21 6 0 -3.247944 2.435169 1.424812 22 6 0 2.385735 -1.203360 2.393214 23 6 0 -5.644069 -0.769096 -1.162309 24 6 0 3.940032 -0.573322 0.493291 25 6 0 -2.930778 3.596651 -0.276166 26 6 0 5.115897 -0.571139 1.249838 27 6 0 4.002982 -0.207943 -0.854847 28 6 0 6.321963 -0.210309 0.681409 29 6 0 5.204956 0.153714 -1.433391 30 6 0 6.373605 0.155438 -0.667379 31 6 0 7.618518 0.527039 -1.258898 32 1 0 -1.530338 -1.997873 1.019792 33 1 0 -0.309789 1.097461 1.110589 34 1 0 -1.677504 0.381440 1.984438 35 1 0 -0.088055 -2.064648 -1.668700 36 1 0 -1.750479 -2.615731 -1.401871 37 1 0 -0.402014 -3.464958 -0.634779 38 1 0 -1.000094 1.231860 -1.316840 39 1 0 -2.680043 0.024157 -2.544449 40 1 0 -5.973704 -1.208751 0.922026 41 1 0 -5.077574 -0.298364 -3.166831 42 1 0 -3.619633 1.987745 2.331465 43 1 0 3.059525 -1.180698 3.232079 44 1 0 -3.047990 4.353600 -1.033126 45 1 0 5.093758 -0.861538 2.290894 46 1 0 3.092464 -0.211767 -1.435458 47 1 0 7.227158 -0.212583 1.271129 48 1 0 5.247017 0.436445 -2.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423808 0.000000 3 F 8.710926 4.673638 0.000000 4 O 4.534375 4.239800 6.277420 0.000000 5 N 4.946633 3.356957 6.048021 2.974991 0.000000 6 N 2.557928 5.325653 8.661509 3.073111 4.828735 7 N 5.862490 4.479449 6.298314 2.843795 1.349808 8 N 7.011581 4.491307 5.888893 4.798315 2.184344 9 N 9.333277 12.789769 15.664028 9.440775 11.138232 10 C 3.794068 2.868452 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550790 2.878357 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172325 6.371269 2.792283 4.991859 15 C 1.745330 4.152664 7.798572 2.983031 4.281208 16 C 5.202579 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235076 9.913312 4.311658 5.633644 19 C 6.509658 2.335064 2.339067 4.848678 4.315568 20 C 7.344472 4.101569 2.349372 4.125495 4.596531 21 C 5.788292 3.378334 5.783890 4.210951 1.340287 22 C 1.712068 5.980103 10.094284 5.038301 5.775319 23 C 7.453295 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603872 11.055690 5.099747 6.617445 25 C 6.978957 4.982157 6.172250 4.057858 2.082776 26 C 4.700954 8.689052 12.358843 6.455215 7.721208 27 C 4.959417 8.021452 10.977106 4.825106 6.741547 28 C 6.071267 9.956287 13.448885 7.373217 8.757773 29 C 6.274978 9.377438 12.186061 5.991770 7.904553 30 C 6.752637 10.270820 13.375266 7.178700 8.844317 31 C 8.176438 11.657231 14.625890 8.403747 10.092656 32 H 2.792564 2.406221 6.044670 3.293906 4.038596 33 H 3.253357 3.868231 7.398989 2.520278 2.072735 34 H 3.180032 2.291219 6.433110 3.337617 2.055085 35 H 4.377384 4.998419 6.936509 2.492931 5.170397 36 H 4.823346 4.006351 5.443757 3.067001 5.113608 37 H 3.908462 4.700929 7.049412 3.819857 5.900684 38 H 5.137424 4.527601 6.320612 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905701 40 H 6.925849 2.574770 2.601553 5.816207 4.980012 41 H 8.292879 5.180893 2.586984 4.748930 5.424792 42 H 5.645776 2.961059 5.841393 4.859869 2.124632 43 H 2.445003 6.781919 11.049845 6.068060 6.570676 44 H 7.934115 5.977128 6.585551 4.657652 3.120196 45 H 4.433387 8.663269 12.603476 6.945433 7.931070 46 H 4.880078 7.400430 10.050710 3.911953 6.109770 47 H 6.772714 10.812589 14.442373 8.405240 9.648444 48 H 7.094057 9.852395 12.296658 6.157983 8.238337 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834688 12.916011 0.000000 10 C 3.194209 2.957288 4.400515 10.307647 0.000000 11 C 2.476814 4.454010 5.823762 9.998489 1.554026 12 C 3.547408 2.418461 3.593633 10.365625 1.543370 13 C 4.628594 3.288612 4.147153 11.729978 1.526363 14 C 2.979502 5.373908 6.881704 10.002834 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524482 16 C 5.496478 4.074245 4.236188 12.846162 2.558862 17 C 5.429849 3.619123 4.531078 12.087796 2.539147 18 C 1.374995 6.038769 7.785624 6.845785 4.380057 19 C 6.819449 4.964597 4.700308 14.132033 3.846636 20 C 6.765003 4.586860 4.969380 13.434557 3.828263 21 C 6.053849 2.197193 1.319030 12.396260 3.519271 22 C 2.308006 6.442332 7.885308 7.758006 4.737200 23 C 7.341407 5.155275 5.028908 14.374544 4.311336 24 C 2.445362 6.791883 8.700626 5.379526 5.486827 25 C 6.483732 1.320611 1.351415 11.976936 4.057462 26 C 3.731032 7.945982 9.762516 4.820352 6.766377 27 C 2.813731 6.650169 8.743818 4.823101 5.550219 28 C 4.860382 8.826953 10.732123 3.501498 7.862272 29 C 4.194770 7.676665 9.811335 3.503989 6.839504 30 C 5.050894 8.710823 10.759183 2.586587 7.899097 31 C 6.443941 9.855429 11.928214 1.159075 9.216242 32 H 3.318408 4.922224 5.907711 10.900657 2.133958 33 H 2.977130 2.711323 4.198533 9.386414 2.147920 34 H 3.942475 3.294437 3.912067 10.968104 2.193712 35 H 2.716931 5.306393 7.078371 9.185668 2.804509 36 H 4.009532 5.447983 6.769324 10.941961 2.747256 37 H 3.226811 6.382294 7.832653 10.061103 3.485010 38 H 3.768407 2.024627 4.126307 9.647541 1.926692 39 H 5.185093 3.571831 4.909205 11.367029 2.702150 40 H 7.561204 5.763779 5.176210 14.983001 4.705573 41 H 7.497353 5.199559 5.614895 13.827602 4.698394 42 H 6.355831 3.221359 2.146397 12.959758 3.911450 43 H 3.346880 7.271246 8.608521 7.731107 5.745607 44 H 7.216743 2.096394 2.142592 12.218583 4.891958 45 H 4.091825 8.317190 9.969921 5.620912 7.052509 46 H 2.428337 5.933352 8.087960 5.642346 4.774988 47 H 5.825004 9.759168 11.597137 3.479687 8.836941 48 H 4.821954 7.846533 10.046361 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866096 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479012 17 C 3.530650 3.653557 1.392063 3.568371 4.867123 18 C 3.658290 4.371325 5.852673 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704767 4.808446 2.431123 4.633130 6.120544 21 C 4.792442 2.524493 3.429970 5.995699 5.366318 22 C 3.902430 4.459468 6.131051 4.767929 2.429741 23 C 5.047969 5.070699 2.785001 5.169977 6.492466 24 C 4.914443 5.501143 6.979108 5.285144 3.571651 25 C 5.581810 3.461678 4.002655 6.489715 6.150487 26 C 6.144774 6.621409 8.269694 6.568696 4.715924 27 C 5.179960 5.774586 6.983519 5.293248 4.100223 28 C 7.328222 7.754286 9.364842 7.626018 5.958054 29 C 6.537153 7.042527 8.246539 6.554580 5.481921 30 C 7.501972 7.943358 9.359971 7.624936 6.283418 31 C 8.873259 9.269077 10.655294 8.922741 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155806 2.614240 34 H 2.714524 1.085801 2.893620 4.194910 2.997308 35 H 2.149651 4.146341 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703445 3.899322 2.122760 3.538915 4.878433 40 H 5.158419 5.039432 3.415548 5.669546 6.460482 41 H 5.578551 5.723183 3.413903 5.318308 6.969983 42 H 4.941069 2.860606 3.749412 6.231304 5.502956 43 H 4.934725 5.316926 7.124217 5.813530 3.485995 44 H 6.437030 4.441220 4.786204 7.210402 7.006833 45 H 6.334585 6.779784 8.538678 6.892001 4.845433 46 H 4.519086 5.192132 6.137559 4.513505 3.686333 47 H 8.268454 8.647595 10.346999 8.606351 6.854276 48 H 6.995149 7.489885 8.494162 6.867087 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739337 0.000000 19 C 1.380095 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076422 2.419903 0.000000 21 C 3.400163 4.190232 6.804916 4.131255 4.812832 22 C 6.620182 7.215326 1.368360 7.972832 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870662 7.705517 1.466535 9.215924 9.074604 25 C 4.521425 4.155546 7.319575 5.120154 4.788868 26 C 9.080998 9.059642 2.503940 10.442286 10.426598 27 C 8.057451 7.472832 2.471646 9.349174 8.840920 28 C 10.267261 10.042523 3.769098 11.619248 11.420359 29 C 9.370690 8.632000 3.747967 10.643832 9.987382 30 C 10.402827 9.856767 4.259227 11.716538 11.226887 31 C 11.743525 11.068661 5.686718 13.041325 12.426936 32 H 2.760641 3.813397 4.307388 3.973683 4.777574 33 H 4.116420 4.455208 3.594598 5.440141 5.706282 34 H 2.947668 4.204135 4.614106 4.235903 5.206717 35 H 4.580970 3.791782 4.031487 5.600561 4.956722 36 H 3.415807 2.923449 5.315200 4.191089 3.782410 37 H 4.580928 4.559243 4.307631 5.533356 5.510785 38 H 3.956536 2.865160 4.874895 5.005962 4.173294 39 H 3.341087 1.079724 6.512556 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159808 8.835872 3.389798 1.079580 42 H 3.334740 4.694758 7.032603 4.001117 5.209378 43 H 7.531530 8.246992 2.209022 8.875343 9.505989 44 H 5.390814 4.671956 8.060210 5.861207 5.188262 45 H 9.207649 9.455115 2.734136 10.574135 10.798569 46 H 7.291294 6.512867 2.653293 8.536348 7.867800 47 H 11.198427 11.070653 4.643284 12.560344 12.448115 48 H 9.705394 8.710546 4.612886 10.921126 10.029283 21 22 23 24 25 21 C 0.000000 22 C 6.776064 0.000000 23 C 4.764654 8.792502 0.000000 24 C 7.847659 2.534264 9.728018 0.000000 25 C 2.083977 7.644018 5.216029 8.073956 0.000000 26 C 8.889451 3.026681 11.028803 1.398222 9.189566 27 C 8.047286 3.762478 9.668248 1.398191 7.930122 28 C 9.956622 4.405714 12.120126 2.416766 10.051025 29 C 9.210096 4.942930 10.891575 2.416757 8.909722 30 C 10.106861 5.207366 12.063341 2.792941 9.928068 31 C 11.354438 6.611673 13.326122 4.220453 11.030681 32 H 4.771381 4.225301 4.816040 5.677279 5.910960 33 H 3.243602 3.768920 6.091359 4.607988 3.877966 34 H 2.645235 4.380480 5.192243 5.889975 4.125361 35 H 6.308967 4.833281 5.727493 4.808716 6.486180 36 H 5.978639 5.788413 4.315958 6.336007 6.422928 37 H 6.866785 4.696287 5.918201 5.337365 7.509300 38 H 3.743987 5.581992 5.059072 5.562382 3.225334 39 H 4.678731 7.179793 3.365266 7.308231 4.239186 40 H 4.578287 8.487911 2.155553 9.943326 5.812655 41 H 5.648268 9.350620 2.135559 9.735980 5.304321 42 H 1.077200 6.800839 4.889271 8.190634 3.140515 43 H 7.491654 1.076197 9.758719 2.940265 8.427014 44 H 3.124390 8.493820 5.744417 8.685445 1.076893 45 H 9.011236 2.731428 11.279809 2.155349 9.531968 46 H 7.442325 4.017643 8.758552 2.137561 7.219934 47 H 10.805645 5.067552 13.111057 3.397111 10.958469 48 H 9.558789 5.880367 11.035993 3.397147 9.038783 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711544 2.447352 2.448490 1.427513 32 H 6.801539 6.110299 8.060305 7.484091 8.363947 33 H 5.678176 4.915995 6.773078 6.146129 6.979708 34 H 6.899082 6.377839 8.126470 7.687760 8.479597 35 H 6.150573 4.565774 7.074596 5.743907 6.905395 36 H 7.639308 6.260909 8.677005 7.486581 8.615080 37 H 6.509478 5.482751 7.585311 6.720913 7.682275 38 H 6.873425 5.226589 7.725630 6.299097 7.480101 39 H 8.690665 6.897206 9.565419 7.963946 9.247117 40 H 11.112751 10.182983 12.338484 11.505074 12.523707 41 H 11.112525 9.370696 12.031880 10.437414 11.729565 42 H 9.166639 8.548560 10.314526 9.767864 10.593168 43 H 2.920533 4.305732 4.253360 5.305670 5.289060 44 H 9.803776 8.399742 10.562429 9.268784 10.321084 45 H 1.081028 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294451 3.328525 0.000000 34 H 9.846647 2.571640 1.773962 0.000000 35 H 8.141011 3.051660 4.215750 4.674945 0.000000 36 H 9.883094 2.508916 4.709123 4.522770 1.771593 37 H 8.980785 2.482551 4.885743 4.825138 1.768737 38 H 8.647578 4.021465 2.527251 3.475706 3.438399 39 H 10.390664 4.256083 4.486579 4.652263 3.442157 40 H 13.875082 4.513953 6.118341 4.702633 6.487317 41 H 12.865157 5.744478 6.555641 6.209523 5.500859 42 H 11.887826 4.687301 3.638435 2.544112 6.700391 43 H 6.623418 5.160313 4.587265 5.141626 5.891202 44 H 11.334370 6.845360 4.764001 5.173198 7.096413 45 H 4.572044 6.840001 5.867633 6.891219 6.631519 46 H 4.589355 5.530708 4.446545 5.899168 3.688261 47 H 2.664816 8.941150 7.651637 8.952914 8.098462 48 H 2.666825 8.004649 6.646347 8.236604 5.947196 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783619 0.000000 39 H 3.023009 4.583687 2.405785 0.000000 40 H 5.021525 6.209496 5.975441 4.938088 0.000000 41 H 4.422084 6.188656 4.731796 2.497906 4.283761 42 H 6.214782 6.991684 4.554500 5.339761 4.212571 43 H 6.831467 5.670334 6.556950 8.231804 9.323966 44 H 7.098667 8.263759 3.744280 4.600386 6.581958 45 H 7.972283 6.748398 7.384652 9.197662 11.157198 46 H 5.406872 4.841045 4.341332 5.882802 9.420568 47 H 9.670471 8.509682 8.744808 10.619196 13.242997 48 H 7.709284 7.107754 6.403218 7.938076 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389270 7.447233 0.000000 44 H 5.505695 4.152652 9.280203 0.000000 45 H 11.556813 9.167510 2.264023 10.224228 0.000000 46 H 8.351926 8.004986 4.767160 7.662221 4.279379 47 H 13.080874 11.118391 4.706563 11.477730 2.452031 48 H 10.373779 10.204381 6.322571 9.286077 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337235798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938876187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3427 1346. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000003481 -0.000002046 2 9 0.000000157 -0.000003795 -0.000001268 3 9 0.000000608 -0.000000389 -0.000001792 4 8 -0.000000070 0.000001450 0.000000553 5 7 -0.000000365 -0.000001885 0.000002273 6 7 0.000000536 0.000000278 -0.000001225 7 7 -0.000001203 -0.000000101 0.000003712 8 7 -0.000001435 -0.000002264 0.000004431 9 7 0.000000055 0.000005638 0.000002125 10 6 0.000000123 -0.000000297 -0.000000470 11 6 0.000000482 -0.000000594 -0.000002131 12 6 -0.000000370 -0.000001980 0.000001123 13 6 0.000000335 -0.000000279 -0.000000901 14 6 0.000000966 0.000000997 -0.000003453 15 6 0.000000113 -0.000001145 -0.000001599 16 6 0.000000138 -0.000002062 -0.000001252 17 6 0.000000036 0.000001278 -0.000000695 18 6 0.000000376 -0.000000610 -0.000000719 19 6 0.000000194 -0.000002134 -0.000001665 20 6 0.000000456 0.000001328 -0.000000774 21 6 -0.000001382 -0.000003025 0.000003456 22 6 0.000000213 -0.000002385 -0.000001499 23 6 0.000000215 -0.000000347 -0.000001897 24 6 0.000000133 0.000000706 -0.000000159 25 6 -0.000001077 -0.000000939 0.000005065 26 6 -0.000000178 0.000000062 -0.000000194 27 6 0.000000120 0.000002577 0.000000406 28 6 -0.000000036 0.000001318 0.000000609 29 6 -0.000000044 0.000003845 0.000000844 30 6 0.000000096 0.000003280 0.000001002 31 6 -0.000000389 0.000004329 0.000001779 32 1 0.000000540 -0.000001977 -0.000002791 33 1 -0.000000562 -0.000001662 0.000001661 34 1 -0.000000412 -0.000003477 0.000000612 35 1 0.000000885 0.000002316 -0.000002753 36 1 0.000001045 0.000001340 -0.000003684 37 1 0.000001273 0.000000738 -0.000004734 38 1 -0.000000366 0.000001448 0.000001845 39 1 0.000000159 0.000002585 0.000000006 40 1 0.000000221 -0.000003454 -0.000002108 41 1 0.000000422 0.000002611 -0.000000696 42 1 -0.000001063 -0.000004615 0.000002805 43 1 -0.000000029 -0.000003438 -0.000001264 44 1 -0.000001476 0.000000271 0.000006025 45 1 0.000000044 -0.000001331 -0.000000590 46 1 0.000000208 0.000003095 0.000000161 47 1 -0.000000095 0.000000839 0.000000589 48 1 0.000000078 0.000005338 0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006025 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000086 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 1.50D-11 DEPred=-8.24D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00233 0.00380 0.00448 0.00588 Eigenvalues --- 0.00791 0.00918 0.01119 0.01482 0.01589 Eigenvalues --- 0.01827 0.01866 0.01946 0.02112 0.02121 Eigenvalues --- 0.02180 0.02185 0.02203 0.02219 0.02234 Eigenvalues --- 0.02241 0.02245 0.02255 0.02281 0.02285 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02436 Eigenvalues --- 0.02544 0.02623 0.03056 0.03374 0.04062 Eigenvalues --- 0.04839 0.05075 0.05169 0.05502 0.05663 Eigenvalues --- 0.05769 0.05898 0.06109 0.06553 0.07073 Eigenvalues --- 0.07484 0.07860 0.08278 0.09293 0.12732 Eigenvalues --- 0.14749 0.15516 0.15753 0.15968 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16045 0.16100 0.16167 0.16903 0.17541 Eigenvalues --- 0.18325 0.18876 0.20754 0.21911 0.22267 Eigenvalues --- 0.22431 0.23072 0.23252 0.23843 0.23958 Eigenvalues --- 0.24606 0.24719 0.24829 0.25008 0.25190 Eigenvalues --- 0.25258 0.25738 0.26428 0.26708 0.27417 Eigenvalues --- 0.28401 0.29205 0.29927 0.30711 0.31891 Eigenvalues --- 0.32759 0.33261 0.33396 0.34681 0.34949 Eigenvalues --- 0.34993 0.35019 0.35293 0.35414 0.35890 Eigenvalues --- 0.35932 0.35957 0.36012 0.36060 0.36094 Eigenvalues --- 0.36177 0.36236 0.36468 0.36552 0.36656 Eigenvalues --- 0.37736 0.39991 0.41319 0.42393 0.42928 Eigenvalues --- 0.43452 0.44116 0.45203 0.46118 0.46853 Eigenvalues --- 0.46979 0.47363 0.47733 0.48056 0.48315 Eigenvalues --- 0.48778 0.49505 0.49992 0.52519 0.53495 Eigenvalues --- 0.53934 0.54696 0.56299 0.58660 0.61173 Eigenvalues --- 0.65440 0.68615 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.08153548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31631196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00001 0.00001 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D108 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00001 0.00001 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.004185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597293 2.605474 2 9 0 -3.552198 -0.914123 1.745974 3 9 0 -6.931265 -0.946174 -1.482614 4 8 0 -0.781814 0.289201 -1.229408 5 7 0 -2.155352 1.985555 0.792059 6 7 0 1.555553 -1.055258 0.244774 7 7 0 -1.943826 2.720335 -0.320298 8 7 0 -3.759648 3.467960 0.783499 9 7 0 8.629824 0.828499 -1.738339 10 6 0 -1.498923 -0.196711 -0.124162 11 6 0 -0.868839 -1.561521 0.269902 12 6 0 -1.356882 0.807933 1.038810 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487926 -0.938995 15 6 0 0.484345 -1.383558 0.891246 16 6 0 -3.928509 -0.752168 0.455798 17 6 0 -3.410409 -0.241522 -1.794935 18 6 0 2.646545 -0.947020 1.074612 19 6 0 -5.262376 -0.941280 0.156295 20 6 0 -4.740094 -0.422340 -2.148885 21 6 0 -3.247973 2.435145 1.424845 22 6 0 2.385733 -1.203337 2.393206 23 6 0 -5.644068 -0.769093 -1.162321 24 6 0 3.940040 -0.573320 0.493283 25 6 0 -2.930800 3.596659 -0.276109 26 6 0 5.115882 -0.571018 1.249864 27 6 0 4.003018 -0.208075 -0.854889 28 6 0 6.321953 -0.210208 0.681435 29 6 0 5.204997 0.153562 -1.433435 30 6 0 6.373624 0.155402 -0.667389 31 6 0 7.618543 0.526982 -1.258910 32 1 0 -1.530328 -1.997880 1.019770 33 1 0 -0.309808 1.097460 1.110621 34 1 0 -1.677524 0.381417 1.984450 35 1 0 -0.088051 -2.064603 -1.668726 36 1 0 -1.750469 -2.615702 -1.401901 37 1 0 -0.401995 -3.464932 -0.634826 38 1 0 -1.000096 1.231896 -1.316804 39 1 0 -2.680047 0.024217 -2.544440 40 1 0 -5.973700 -1.208802 0.922004 41 1 0 -5.077576 -0.298306 -3.166831 42 1 0 -3.619667 1.987703 2.331488 43 1 0 3.059519 -1.180677 3.232073 44 1 0 -3.048011 4.353620 -1.033057 45 1 0 5.093722 -0.861302 2.290952 46 1 0 3.092518 -0.211986 -1.435528 47 1 0 7.227130 -0.212389 1.271183 48 1 0 5.247080 0.436187 -2.475412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534357 4.239801 6.277421 0.000000 5 N 4.946606 3.356972 6.048017 2.974988 0.000000 6 N 2.557928 5.325659 8.661515 3.073120 4.828756 7 N 5.862459 4.479466 6.298318 2.843794 1.349808 8 N 7.011555 4.491329 5.888888 4.798311 2.184344 9 N 9.333279 12.789794 15.664046 9.440804 11.138300 10 C 3.794053 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340581 2.383417 3.809135 12 C 3.550764 2.878362 6.364606 2.396789 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825446 14 C 3.952970 4.172313 6.371268 2.792283 4.991858 15 C 1.745331 4.152663 7.798575 2.983028 4.281210 16 C 5.202569 1.353659 3.579332 3.718341 3.279068 17 C 6.194439 3.607011 3.604234 2.740621 3.636974 18 C 2.535220 6.235080 9.913316 4.311658 5.633653 19 C 6.509651 2.335064 2.339067 4.848679 4.315571 20 C 7.344468 4.101569 2.349372 4.125495 4.596520 21 C 5.788269 3.378354 5.783881 4.210947 1.340287 22 C 1.712068 5.980099 10.094283 5.038289 5.775306 23 C 7.453290 3.585406 1.338215 4.976546 4.855803 24 C 3.974141 7.603881 11.055697 5.099756 6.617470 25 C 6.978927 4.982179 6.172253 4.057856 2.082777 26 C 4.700953 8.689042 12.358840 6.455198 7.721172 27 C 4.959421 8.021488 10.977129 4.825159 6.741659 28 C 6.071266 9.956284 13.448885 7.373210 8.757757 29 C 6.274981 9.377476 12.186086 5.991822 7.904667 30 C 6.752639 10.270840 13.375280 7.178722 8.844370 31 C 8.176441 11.657254 14.625906 8.403773 10.092717 32 H 2.792564 2.406213 6.044677 3.293906 4.038597 33 H 3.253322 3.868234 7.398986 2.520279 2.072735 34 H 3.180012 2.291222 6.433104 3.337617 2.055085 35 H 4.377395 4.998409 6.936504 2.492931 5.170394 36 H 4.823354 4.006335 5.443756 3.067004 5.113605 37 H 3.908484 4.700916 7.049414 3.819857 5.900683 38 H 5.137396 4.527608 6.320620 0.971575 2.519905 39 H 6.387570 4.477587 4.487982 2.324396 3.905686 40 H 6.925842 2.574769 2.601555 5.816208 4.980018 41 H 8.292876 5.180893 2.586983 4.748931 5.424778 42 H 5.645757 2.961076 5.841377 4.859866 2.124632 43 H 2.445002 6.781914 11.049843 6.068047 6.570660 44 H 7.934085 5.977151 6.585559 4.657650 3.120196 45 H 4.433385 8.663240 12.603464 6.945395 7.930974 46 H 4.880084 7.400486 10.050744 3.912048 6.109948 47 H 6.772712 10.812574 14.442367 8.405220 9.648393 48 H 7.094061 9.852448 12.296692 6.158059 8.238502 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584628 10.834757 12.916092 0.000000 10 C 3.194220 2.957290 4.400515 10.307674 0.000000 11 C 2.476815 4.454011 5.823764 9.998492 1.554026 12 C 3.547429 2.418461 3.593634 10.365678 1.543369 13 C 4.628602 3.288616 4.147152 11.730003 1.526363 14 C 2.979496 5.373909 6.881703 10.002817 2.537745 15 C 1.293520 4.919938 6.446728 8.840631 2.524482 16 C 5.496484 4.074257 4.236199 12.846186 2.558862 17 C 5.429858 3.619118 4.531064 12.087819 2.539147 18 C 1.374995 6.038773 7.785634 6.845787 4.380061 19 C 6.819455 4.964608 4.700316 14.132055 3.846636 20 C 6.765010 4.586856 4.969364 13.434577 3.828263 21 C 6.053870 2.197193 1.319030 12.396335 3.519270 22 C 2.308005 6.442312 7.885295 7.758008 4.737192 23 C 7.341414 5.155279 5.028904 14.374564 4.311336 24 C 2.445362 6.791904 8.700652 5.379527 5.486838 25 C 6.483749 1.320611 1.351415 11.977013 4.057464 26 C 3.731037 7.945936 9.762472 4.820352 6.766366 27 C 2.813727 6.650287 8.743942 4.823102 5.550265 28 C 4.860385 8.826928 10.732101 3.501498 7.862269 29 C 4.194767 7.676788 9.811467 3.503990 6.839550 30 C 5.050895 8.710874 10.759243 2.586587 7.899119 31 C 6.443942 9.855490 11.928286 1.159075 9.216267 32 H 3.318406 4.922227 5.907715 10.900655 2.133958 33 H 2.977156 2.711322 4.198532 9.386476 2.147920 34 H 3.942499 3.294437 3.912067 10.968157 2.193712 35 H 2.716927 5.306391 7.078367 9.185654 2.804507 36 H 4.009528 5.447985 6.769322 10.941947 2.747256 37 H 3.226797 6.382295 7.832653 10.061066 3.485010 38 H 3.768414 2.024624 4.126303 9.647579 1.926692 39 H 5.185103 3.571818 4.909184 11.367052 2.702150 40 H 7.561208 5.763793 5.176226 14.983022 4.705573 41 H 7.497361 5.199551 5.614873 13.827621 4.698395 42 H 6.355855 3.221359 2.146397 12.959833 3.911449 43 H 3.346879 7.271224 8.608506 7.731111 5.745598 44 H 7.216759 2.096395 2.142591 12.218663 4.891960 45 H 4.091834 8.317081 9.969808 5.620910 7.052477 46 H 2.428329 5.933549 8.088155 5.642346 4.775065 47 H 5.825009 9.759104 11.597072 3.479687 8.836924 48 H 4.821949 7.846718 10.046556 3.484271 7.171994 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861820 4.479012 17 C 3.530655 3.653551 1.392063 3.568377 4.867126 18 C 3.658291 4.371335 5.852676 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872739 5.810383 20 C 4.704772 4.808440 2.431123 4.633135 6.120547 21 C 4.792443 2.524493 3.429967 5.995697 5.366323 22 C 3.902429 4.459458 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169976 6.492469 24 C 4.914444 5.501167 6.979117 5.285139 3.571651 25 C 5.581812 3.461679 4.002659 6.489714 6.150487 26 C 6.144779 6.621384 8.269686 6.568720 4.715927 27 C 5.179958 5.774677 6.983555 5.293202 4.100221 28 C 7.328226 7.754279 9.364840 7.626033 5.958057 29 C 6.537152 7.042617 8.246576 6.554537 5.481919 30 C 7.501974 7.943402 9.359990 7.624923 6.283419 31 C 8.873261 9.269127 10.655316 8.922725 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714526 1.085801 2.893616 4.194911 2.997317 35 H 2.149651 4.146341 3.530747 1.086864 2.710150 36 H 2.164139 4.222945 2.689152 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419909 2.688827 3.745831 3.730905 39 H 3.703452 3.899315 2.122760 3.538927 4.878437 40 H 5.158416 5.039432 3.415548 5.669537 6.460482 41 H 5.578558 5.723176 3.413903 5.318316 6.969987 42 H 4.941071 2.860606 3.749405 6.231302 5.502964 43 H 4.934724 5.316914 7.124211 5.813536 3.485995 44 H 6.437032 4.441221 4.786210 7.210403 7.006832 45 H 6.334595 6.779713 8.538654 6.892053 4.845441 46 H 4.519080 5.192277 6.137618 4.513423 3.686329 47 H 8.268460 8.647561 10.346986 8.606382 6.854279 48 H 6.995145 7.490011 8.494215 6.867020 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190217 6.804928 4.131258 4.812816 22 C 6.620178 7.215322 1.368360 7.972829 8.486339 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870671 7.705526 1.466535 9.215932 9.074611 25 C 4.521439 4.155537 7.319579 5.120167 4.788861 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057485 7.472864 2.471646 9.349203 8.840946 28 C 10.267259 10.042522 3.769099 11.619247 11.420358 29 C 9.370725 8.632033 3.747967 10.643863 9.987411 30 C 10.402845 9.856785 4.259228 11.716555 11.226903 31 C 11.743546 11.068681 5.686719 13.041344 12.426954 32 H 2.760640 3.813406 4.307387 3.973685 4.777583 33 H 4.116421 4.455205 3.594609 5.440140 5.706278 34 H 2.947665 4.204129 4.614122 4.235899 5.206709 35 H 4.580961 3.791783 4.031490 5.600553 4.956721 36 H 3.415796 2.923458 5.315200 4.191080 3.782417 37 H 4.580922 4.559251 4.307628 5.533352 5.510793 38 H 3.956543 2.865166 4.874889 5.005971 4.173301 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858478 8.625569 1.078824 3.401568 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334740 4.694742 7.032620 4.001113 5.209357 43 H 7.531525 8.246987 2.209022 8.875340 9.505985 44 H 5.390829 4.671950 8.060212 5.861224 5.188257 45 H 9.207625 9.455097 2.734138 10.574116 10.798555 46 H 7.291346 6.512918 2.653294 8.536393 7.867842 47 H 11.198415 11.070644 4.643283 12.560334 12.448108 48 H 9.705442 8.710594 4.612886 10.921170 10.029323 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764645 8.792500 0.000000 24 C 7.847688 2.534265 9.728025 0.000000 25 C 2.083977 7.643999 5.216032 8.073978 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189516 27 C 8.047401 3.762483 9.668274 1.398191 7.930246 28 C 9.956608 4.405711 12.120126 2.416767 10.050997 29 C 9.210217 4.942935 10.891603 2.416757 8.909854 30 C 10.106919 5.207369 12.063357 2.792943 9.928124 31 C 11.354506 6.611676 13.326139 4.220454 11.030750 32 H 4.771384 4.225300 4.816046 5.677278 5.910964 33 H 3.243602 3.768903 6.091356 4.608016 3.877965 34 H 2.645235 4.380477 5.192236 5.890002 4.125362 35 H 6.308964 4.833288 5.727488 4.808713 6.486177 36 H 5.978635 5.788418 4.315956 6.336004 6.422929 37 H 6.866785 4.696298 5.918203 5.337351 7.509300 38 H 3.743982 5.581969 5.059081 5.562388 3.225332 39 H 4.678712 7.179789 3.365266 7.308239 4.239168 40 H 4.578296 8.487908 2.155554 9.943333 5.812673 41 H 5.648247 9.350619 2.135559 9.735988 5.304307 42 H 1.077201 6.800836 4.889256 8.190665 3.140515 43 H 7.491642 1.076197 9.758716 2.940267 8.426992 44 H 3.124390 8.493799 5.744424 8.685465 1.076893 45 H 9.011137 2.731419 11.279794 2.155350 9.531850 46 H 7.442504 4.017651 8.758593 2.137561 7.220137 47 H 10.805592 5.067547 13.111049 3.397111 10.958398 48 H 9.558962 5.880373 11.036032 3.397147 9.038983 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447353 2.448490 1.427513 32 H 6.801543 6.110292 8.060308 7.484085 8.363946 33 H 5.678144 4.916108 6.773067 6.146237 6.979760 34 H 6.899066 6.377923 8.126469 7.687844 8.479641 35 H 6.150600 4.565728 7.074615 5.743864 6.905385 36 H 7.639331 6.260871 8.677021 7.486544 8.615069 37 H 6.509513 5.482671 7.585331 6.720836 7.682245 38 H 6.873389 5.226665 7.725608 6.299174 7.480129 39 H 8.690660 6.897238 9.565418 7.963981 9.247134 40 H 11.112745 10.183010 12.338482 11.505103 12.523723 41 H 11.112522 9.370720 12.031881 10.437440 11.729580 42 H 9.166612 8.548670 10.314518 9.767979 10.593227 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803720 8.399869 10.562397 9.268922 10.321141 45 H 1.081027 3.393032 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080447 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294508 3.328521 0.000000 34 H 9.846697 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215755 4.674947 0.000000 36 H 9.883082 2.508916 4.709124 4.522767 1.771593 37 H 8.980751 2.482552 4.885744 4.825140 1.768737 38 H 8.647612 4.021465 2.527245 3.475702 3.438398 39 H 10.390684 4.256093 4.486576 4.652257 3.442163 40 H 13.875100 4.513951 6.118341 4.702629 6.487306 41 H 12.865174 5.744488 6.555636 6.209515 5.500862 42 H 11.887894 4.687304 3.638436 2.544113 6.700388 43 H 6.623422 5.160311 4.587246 5.141622 5.891210 44 H 11.334440 6.845365 4.764000 5.173199 7.096409 45 H 4.572043 6.840012 5.867543 6.891159 6.631573 46 H 4.589354 5.530697 4.446722 5.899294 3.688169 47 H 2.664817 8.941155 7.651595 8.952888 8.098496 48 H 2.666825 8.004639 6.646496 8.236717 5.947126 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921010 4.783619 0.000000 39 H 3.023026 4.583700 2.405788 0.000000 40 H 5.021512 6.209487 5.975450 4.938089 0.000000 41 H 4.422097 6.188669 4.731803 2.497906 4.283761 42 H 6.214776 6.991685 4.554495 5.339741 4.212572 43 H 6.831472 5.670345 6.556925 8.231798 9.323962 44 H 7.098670 8.263760 3.744279 4.600371 6.581980 45 H 7.972330 6.748480 7.384579 9.197644 11.157178 46 H 5.406802 4.840909 4.341472 5.882855 9.420611 47 H 9.670501 8.509727 8.744763 10.619186 13.242986 48 H 7.709225 7.107639 6.403337 7.938125 11.838679 41 42 43 44 45 41 H 0.000000 42 H 6.130485 0.000000 43 H 10.389267 7.447229 0.000000 44 H 5.505683 4.152651 9.280178 0.000000 45 H 11.556802 9.167422 2.263999 10.224102 0.000000 46 H 8.351963 8.005152 4.767174 7.662430 4.279379 47 H 13.080869 11.118347 4.706553 11.477651 2.452029 48 H 10.373816 10.204542 6.322583 9.286290 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327229558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928869987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000003468 -0.000002195 2 9 0.000000104 -0.000003721 -0.000001571 3 9 0.000000663 -0.000000383 -0.000001728 4 8 0.000000072 0.000001306 0.000000522 5 7 -0.000000620 -0.000001481 0.000002425 6 7 0.000000566 0.000000263 -0.000001524 7 7 -0.000000947 -0.000000461 0.000003784 8 7 -0.000001413 -0.000002491 0.000004656 9 7 0.000000058 0.000005717 0.000002088 10 6 -0.000000001 -0.000000338 -0.000000449 11 6 0.000000455 -0.000000738 -0.000002137 12 6 -0.000000334 -0.000001767 0.000001217 13 6 0.000000366 -0.000000319 -0.000000814 14 6 0.000000961 0.000000997 -0.000003435 15 6 -0.000000049 -0.000001139 -0.000001236 16 6 -0.000000194 -0.000002191 -0.000001159 17 6 0.000000226 0.000001247 -0.000000536 18 6 0.000000072 -0.000000652 -0.000000836 19 6 0.000000703 -0.000002071 -0.000001428 20 6 0.000000276 0.000001315 -0.000000795 21 6 -0.000001419 -0.000003154 0.000003508 22 6 0.000000272 -0.000002348 -0.000001265 23 6 0.000000041 -0.000000398 -0.000001927 24 6 0.000000257 0.000000719 -0.000000135 25 6 -0.000001222 -0.000000786 0.000005089 26 6 -0.000000065 0.000000020 -0.000000034 27 6 0.000000187 0.000002669 0.000000206 28 6 0.000000226 0.000001382 0.000000412 29 6 0.000000045 0.000003942 0.000000822 30 6 0.000000087 0.000003330 0.000000973 31 6 -0.000000614 0.000004111 0.000001976 32 1 0.000000563 -0.000001959 -0.000002893 33 1 -0.000000590 -0.000001665 0.000001704 34 1 -0.000000423 -0.000003412 0.000000464 35 1 0.000000886 0.000002296 -0.000002770 36 1 0.000001054 0.000001340 -0.000003683 37 1 0.000001274 0.000000751 -0.000004729 38 1 -0.000000491 0.000001546 0.000001690 39 1 0.000000217 0.000002631 -0.000000074 40 1 0.000000182 -0.000003427 -0.000002225 41 1 0.000000432 0.000002608 -0.000000807 42 1 -0.000000961 -0.000004510 0.000002607 43 1 0.000000011 -0.000003460 -0.000001200 44 1 -0.000001402 0.000000290 0.000005926 45 1 0.000000019 -0.000001411 -0.000000605 46 1 0.000000182 0.000003125 0.000000193 47 1 -0.000000154 0.000000802 0.000000558 48 1 0.000000058 0.000005341 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005926 RMS 0.000001947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000085 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 2.46D-11 DEPred=-4.00D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00238 0.00373 0.00435 0.00584 Eigenvalues --- 0.00784 0.00914 0.01098 0.01494 0.01590 Eigenvalues --- 0.01835 0.01864 0.01947 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02220 0.02235 Eigenvalues --- 0.02241 0.02244 0.02255 0.02281 0.02282 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02437 Eigenvalues --- 0.02544 0.02636 0.03043 0.03346 0.04062 Eigenvalues --- 0.04833 0.05017 0.05170 0.05507 0.05664 Eigenvalues --- 0.05770 0.05901 0.06136 0.06524 0.07106 Eigenvalues --- 0.07466 0.07856 0.08284 0.09285 0.12743 Eigenvalues --- 0.14847 0.15498 0.15764 0.15975 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16048 0.16103 0.16170 0.16911 0.17561 Eigenvalues --- 0.18321 0.18863 0.20757 0.21941 0.22289 Eigenvalues --- 0.22472 0.23082 0.23300 0.23843 0.23988 Eigenvalues --- 0.24672 0.24724 0.24831 0.25009 0.25180 Eigenvalues --- 0.25263 0.25740 0.26439 0.26657 0.27481 Eigenvalues --- 0.28386 0.29335 0.29923 0.30750 0.31948 Eigenvalues --- 0.32768 0.33247 0.33375 0.34703 0.34947 Eigenvalues --- 0.34993 0.35022 0.35294 0.35391 0.35888 Eigenvalues --- 0.35932 0.35962 0.36014 0.36060 0.36099 Eigenvalues --- 0.36186 0.36255 0.36454 0.36557 0.36662 Eigenvalues --- 0.37794 0.39997 0.41451 0.42436 0.42924 Eigenvalues --- 0.43480 0.44216 0.45207 0.46105 0.46806 Eigenvalues --- 0.46970 0.47317 0.47748 0.48064 0.48305 Eigenvalues --- 0.48783 0.49507 0.49944 0.52493 0.53637 Eigenvalues --- 0.53970 0.54795 0.56182 0.58622 0.61102 Eigenvalues --- 0.65463 0.68731 1.29022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.40759841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61180 0.38820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 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A73 2.07091 -0.00000 -0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09149 -0.00000 -0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 -0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 -0.00000 0.00000 -0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 -0.00000 0.00000 0.00000 0.00542 D2 -3.12628 -0.00000 -0.00000 0.00000 -0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 -0.00000 0.00000 -0.00000 3.13454 D5 -2.86810 -0.00000 -0.00000 -0.00001 -0.00001 -2.86811 D6 -0.79134 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.004314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597326 2.605472 2 9 0 -3.552192 -0.914095 1.745982 3 9 0 -6.931273 -0.946163 -1.482590 4 8 0 -0.781813 0.289176 -1.229426 5 7 0 -2.155330 1.985557 0.792038 6 7 0 1.555547 -1.055264 0.244777 7 7 0 -1.943816 2.720319 -0.320333 8 7 0 -3.759613 3.467975 0.783483 9 7 0 8.629804 0.828560 -1.738318 10 6 0 -1.498920 -0.196721 -0.124171 11 6 0 -0.868844 -1.561532 0.269902 12 6 0 -1.356865 0.807932 1.038791 13 6 0 -2.968063 -0.400396 -0.484619 14 6 0 -0.773306 -2.487946 -0.938988 15 6 0 0.484340 -1.383573 0.891247 16 6 0 -3.928508 -0.752153 0.455806 17 6 0 -3.410413 -0.241541 -1.794935 18 6 0 2.646540 -0.947034 1.074615 19 6 0 -5.262377 -0.941259 0.156311 20 6 0 -4.740101 -0.422354 -2.148878 21 6 0 -3.247937 2.435165 1.424835 22 6 0 2.385731 -1.203364 2.393206 23 6 0 -5.644074 -0.769086 -1.162306 24 6 0 3.940032 -0.573322 0.493288 25 6 0 -2.930781 3.596652 -0.276141 26 6 0 5.115882 -0.571061 1.249858 27 6 0 4.003000 -0.208021 -0.854870 28 6 0 6.321950 -0.210236 0.681432 29 6 0 5.204976 0.153632 -1.433411 30 6 0 6.373610 0.155431 -0.667376 31 6 0 7.618526 0.527027 -1.258893 32 1 0 -1.530337 -1.997883 1.019772 33 1 0 -0.309788 1.097452 1.110593 34 1 0 -1.677503 0.381425 1.984437 35 1 0 -0.088052 -2.064634 -1.668719 36 1 0 -1.750476 -2.615718 -1.401897 37 1 0 -0.402012 -3.464953 -0.634810 38 1 0 -1.000099 1.231869 -1.316835 39 1 0 -2.680053 0.024183 -2.544447 40 1 0 -5.973702 -1.208765 0.922025 41 1 0 -5.077585 -0.298331 -3.166824 42 1 0 -3.619618 1.987741 2.331491 43 1 0 3.059518 -1.180709 3.232073 44 1 0 -3.047997 4.353603 -1.033098 45 1 0 5.093730 -0.861392 2.290934 46 1 0 3.092494 -0.211902 -1.435499 47 1 0 7.227133 -0.212449 1.271172 48 1 0 5.247051 0.436300 -2.475377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946624 3.356966 6.048020 2.974990 0.000000 6 N 2.557928 5.325650 8.661513 3.073116 4.828736 7 N 5.862483 4.479453 6.298305 2.843792 1.349808 8 N 7.011570 4.491321 5.888898 4.798317 2.184344 9 N 9.333278 12.789771 15.664040 9.440787 11.138243 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550782 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371276 2.792281 4.991860 15 C 1.745330 4.152658 7.798573 2.983033 4.281207 16 C 5.202570 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235070 9.913314 4.311661 5.633639 19 C 6.509650 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596527 21 C 5.788281 3.378351 5.783897 4.210954 1.340288 22 C 1.712068 5.980092 10.094280 5.038301 5.775308 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603867 11.055694 5.099752 6.617443 25 C 6.978948 4.982165 6.172246 4.057858 2.082776 26 C 4.700953 8.689034 12.358839 6.455205 7.721166 27 C 4.959419 8.021465 10.977122 4.825136 6.741595 28 C 6.071266 9.956273 13.448884 7.373211 8.757740 29 C 6.274980 9.377451 12.186078 5.991797 7.904598 30 C 6.752638 10.270820 13.375275 7.178710 8.844324 31 C 8.176439 11.657232 14.625901 8.403758 10.092665 32 H 2.792563 2.406216 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377386 4.998419 6.936519 2.492931 5.170397 36 H 4.823348 4.006351 5.443766 3.066996 5.113608 37 H 3.908468 4.700924 7.049417 3.819856 5.900684 38 H 5.137421 4.527603 6.320611 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905695 40 H 6.925840 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645763 2.961084 5.841409 4.859875 2.124633 43 H 2.445002 6.781907 11.049839 6.068060 6.570665 44 H 7.934107 5.977135 6.585544 4.657649 3.120195 45 H 4.433385 8.663239 12.603466 6.945412 7.930994 46 H 4.880082 7.400456 10.050734 3.912008 6.109861 47 H 6.772712 10.812567 14.442368 8.405226 9.648388 48 H 7.094059 9.852418 12.296683 6.158023 8.238413 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834707 12.916023 0.000000 10 C 3.194212 2.957285 4.400518 10.307654 0.000000 11 C 2.476815 4.454007 5.823765 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365632 1.543370 13 C 4.628597 3.288606 4.147159 11.729988 1.526363 14 C 2.979502 5.373904 6.881709 10.002831 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074243 4.236199 12.846169 2.558862 17 C 5.429856 3.619112 4.531080 12.087810 2.539147 18 C 1.374995 6.038768 7.785618 6.845786 4.380057 19 C 6.819451 4.964593 4.700318 14.132041 3.846636 20 C 6.765009 4.586848 4.969382 13.434572 3.828263 21 C 6.053849 2.197193 1.319030 12.396268 3.519276 22 C 2.308005 6.442325 7.885294 7.758007 4.737196 23 C 7.341411 5.155267 5.028914 14.374556 4.311337 24 C 2.445362 6.791886 8.700622 5.379526 5.486829 25 C 6.483734 1.320611 1.351415 11.976954 4.057462 26 C 3.731035 7.945943 9.762465 4.820352 6.766365 27 C 2.813728 6.650227 8.743872 4.823101 5.550241 28 C 4.860384 8.826923 10.732080 3.501497 7.862264 29 C 4.194768 7.676722 9.811389 3.503990 6.839524 30 C 5.050895 8.710836 10.759189 2.586587 7.899103 31 C 6.443942 9.855445 11.928223 1.159075 9.216248 32 H 3.318408 4.922222 5.907715 10.900657 2.133958 33 H 2.977129 2.711327 4.198532 9.386421 2.147920 34 H 3.942474 3.294437 3.912067 10.968109 2.193712 35 H 2.716930 5.306390 7.078376 9.185665 2.804510 36 H 4.009531 5.447977 6.769331 10.941958 2.747255 37 H 3.226811 6.382291 7.832657 10.061098 3.485010 38 H 3.768412 2.024623 4.126308 9.647556 1.926691 39 H 5.185102 3.571817 4.909203 11.367046 2.702149 40 H 7.561204 5.763778 5.176223 14.983007 4.705574 41 H 7.497360 5.199545 5.614894 13.827619 4.698394 42 H 6.355831 3.221359 2.146397 12.959761 3.911459 43 H 3.346879 7.271241 8.608507 7.731109 5.745604 44 H 7.216746 2.096394 2.142592 12.218605 4.891956 45 H 4.091831 8.317115 9.969829 5.620910 7.052486 46 H 2.428331 5.933458 8.088061 5.642346 4.775029 47 H 5.825007 9.759114 11.597066 3.479686 8.836924 48 H 4.821950 7.846625 10.046453 3.484270 7.171961 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371320 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808443 2.431123 4.633138 6.120546 21 C 4.792446 2.524494 3.429978 5.995705 5.366318 22 C 3.902430 4.459459 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501141 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621376 8.269685 6.568716 4.715926 27 C 5.179958 5.774622 6.983538 5.293225 4.100221 28 C 7.328225 7.754261 9.364837 7.626033 5.958056 29 C 6.537152 7.042560 8.246558 6.554559 5.481920 30 C 7.501973 7.943363 9.359978 7.624934 6.283419 31 C 8.873260 9.269083 10.655303 8.922738 7.692211 32 H 1.090999 2.811237 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714524 1.085801 2.893618 4.194910 2.997306 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703449 3.899319 2.122760 3.538923 4.878438 40 H 5.158418 5.039433 3.415549 5.669549 6.460480 41 H 5.578554 5.723179 3.413903 5.318316 6.969986 42 H 4.941077 2.860607 3.749426 6.231316 5.502957 43 H 4.934724 5.316917 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334592 6.779725 8.538659 6.892037 4.845438 46 H 4.519081 5.192203 6.137593 4.513459 3.686330 47 H 8.268458 8.647554 10.346986 8.606376 6.854278 48 H 6.995146 7.489940 8.494191 6.867053 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400176 4.190236 6.804908 4.131267 4.812837 22 C 6.620175 7.215325 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705524 1.466535 9.215925 9.074610 25 C 4.521428 4.155539 7.319571 5.120155 4.788861 26 C 9.080986 9.059639 2.503940 10.442277 10.426597 27 C 8.057467 7.472854 2.471646 9.349189 8.840939 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370706 8.632022 3.747967 10.643847 9.987403 30 C 10.402831 9.856779 4.259227 11.716543 11.226899 31 C 11.743530 11.068674 5.686718 13.041331 12.426949 32 H 2.760638 3.813398 4.307388 3.973681 4.777574 33 H 4.116421 4.455207 3.594592 5.440141 5.706280 34 H 2.947667 4.204132 4.614100 4.235901 5.206713 35 H 4.580973 3.791792 4.031489 5.600566 4.956733 36 H 3.415810 2.923455 5.315202 4.191095 3.782418 37 H 4.580928 4.559249 4.307635 5.533358 5.510792 38 H 3.956537 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334760 4.694769 7.032594 4.001138 5.209390 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390814 4.671946 8.060208 5.861206 5.188250 45 H 9.207627 9.455104 2.734137 10.574116 10.798561 46 H 7.291322 6.512901 2.653293 8.536374 7.867830 47 H 11.198412 11.070648 4.643283 12.560331 12.448112 48 H 9.705419 8.710578 4.612886 10.921151 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847654 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216025 8.073956 0.000000 26 C 8.889402 3.026677 11.028798 1.398222 9.189520 27 C 8.047333 3.762481 9.668265 1.398191 7.930181 28 C 9.956582 4.405712 12.120124 2.416766 10.050988 29 C 9.210142 4.942933 10.891593 2.416757 8.909781 30 C 10.106864 5.207367 12.063350 2.792942 9.928079 31 C 11.354444 6.611674 13.326132 4.220453 11.030697 32 H 4.771388 4.225301 4.816039 5.677280 5.910960 33 H 3.243600 3.768909 6.091358 4.607985 3.877968 34 H 2.645235 4.380469 5.192240 5.889972 4.125361 35 H 6.308973 4.833282 5.727502 4.808716 6.486180 36 H 5.978648 5.788416 4.315966 6.336008 6.422927 37 H 6.866791 4.696293 5.918206 5.337367 7.509299 38 H 3.743989 5.581989 5.059072 5.562387 3.225333 39 H 4.678732 7.179795 3.365265 7.308240 4.239176 40 H 4.578301 8.487904 2.155553 9.943326 5.812659 41 H 5.648270 9.350621 2.135559 9.735989 5.304311 42 H 1.077201 6.800822 4.889288 8.190626 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427005 44 H 3.124390 8.493812 5.744410 8.685447 1.076893 45 H 9.011149 2.731422 11.279797 2.155349 9.531883 46 H 7.442415 4.017648 8.758579 2.137561 7.220044 47 H 10.805580 5.067549 13.111049 3.397111 10.958404 48 H 9.558867 5.880371 11.036019 3.397147 9.038883 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678136 4.916039 6.773048 6.146168 6.979713 34 H 6.899051 6.377869 8.126446 7.687789 8.479600 35 H 6.150592 4.565749 7.074611 5.743885 6.905393 36 H 7.639326 6.260889 8.677019 7.486562 8.615078 37 H 6.509511 5.482714 7.585337 6.720880 7.682271 38 H 6.873404 5.226633 7.725615 6.299138 7.480114 39 H 8.690666 6.897230 9.565422 7.963972 9.247131 40 H 11.112740 10.182996 12.338476 11.505088 12.523711 41 H 11.112526 9.370716 12.031885 10.437436 11.729579 42 H 9.166589 8.548601 10.314484 9.767903 10.593167 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803730 8.399806 10.562393 9.268850 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294457 3.328526 0.000000 34 H 9.846651 2.571642 1.773962 0.000000 35 H 8.141008 3.051660 4.215747 4.674945 0.000000 36 H 9.883091 2.508917 4.709121 4.522771 1.771593 37 H 8.980780 2.482550 4.885742 4.825138 1.768737 38 H 8.647592 4.021465 2.527252 3.475705 3.438398 39 H 10.390680 4.256085 4.486578 4.652260 3.442169 40 H 13.875087 4.513950 6.118342 4.702632 6.487321 41 H 12.865173 5.744478 6.555639 6.209519 5.500872 42 H 11.887827 4.687312 3.638432 2.544113 6.700402 43 H 6.623420 5.160312 4.587255 5.141616 5.891203 44 H 11.334389 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840009 5.867561 6.891162 6.631553 46 H 4.589354 5.530701 4.446629 5.899226 3.688208 47 H 2.664816 8.941155 7.651588 8.952875 8.098486 48 H 2.666825 8.004643 6.646410 8.236650 5.947159 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023014 4.583694 2.405781 0.000000 40 H 5.021530 6.209496 5.975443 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283760 42 H 6.214798 6.991695 4.554504 5.339768 4.212595 43 H 6.831469 5.670339 6.556949 8.231805 9.323956 44 H 7.098662 8.263757 3.744278 4.600373 6.581959 45 H 7.972315 6.748458 7.384611 9.197655 11.157178 46 H 5.406831 4.840972 4.341414 5.882840 9.420592 47 H 9.670494 8.509723 8.744779 10.619193 13.242982 48 H 7.709252 7.107698 6.403283 7.938110 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.389269 7.447213 0.000000 44 H 5.505679 4.152652 9.280195 0.000000 45 H 11.556808 9.167423 2.264006 10.224142 0.000000 46 H 8.351955 8.005067 4.767169 7.662336 4.279379 47 H 13.080874 11.118324 4.706556 11.477664 2.452030 48 H 10.373809 10.204449 6.322579 9.286187 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334388914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936029375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000003376 -0.000002016 2 9 0.000000099 -0.000003704 -0.000001542 3 9 0.000000426 -0.000000406 -0.000001891 4 8 0.000000015 0.000001424 0.000000457 5 7 -0.000000917 -0.000001880 0.000002808 6 7 0.000000302 0.000000196 -0.000001212 7 7 -0.000000926 -0.000000272 0.000003816 8 7 -0.000001336 -0.000002496 0.000004651 9 7 -0.000000160 0.000005514 0.000002201 10 6 0.000000025 -0.000000385 -0.000000202 11 6 0.000000497 -0.000000718 -0.000002150 12 6 -0.000000443 -0.000001928 0.000001185 13 6 0.000000137 -0.000000402 -0.000000682 14 6 0.000000952 0.000001062 -0.000003411 15 6 0.000000370 -0.000001071 -0.000001702 16 6 0.000000141 -0.000002063 -0.000001303 17 6 0.000000261 0.000001300 -0.000000501 18 6 0.000000127 -0.000000565 -0.000000929 19 6 0.000000320 -0.000002103 -0.000001705 20 6 0.000000284 0.000001309 -0.000000935 21 6 -0.000001013 -0.000003196 0.000003211 22 6 0.000000132 -0.000002517 -0.000001231 23 6 0.000000390 -0.000000405 -0.000001428 24 6 0.000000102 0.000000723 -0.000000271 25 6 -0.000001375 -0.000000606 0.000004894 26 6 0.000000125 0.000000098 -0.000000087 27 6 0.000000141 0.000002642 0.000000212 28 6 0.000000006 0.000001349 0.000000397 29 6 0.000000152 0.000003878 0.000000940 30 6 0.000000013 0.000003229 0.000001019 31 6 -0.000000238 0.000004465 0.000001742 32 1 0.000000575 -0.000001989 -0.000002808 33 1 -0.000000549 -0.000001673 0.000001669 34 1 -0.000000371 -0.000003361 0.000000471 35 1 0.000000863 0.000002301 -0.000002748 36 1 0.000001033 0.000001338 -0.000003699 37 1 0.000001269 0.000000739 -0.000004748 38 1 -0.000000355 0.000001517 0.000001753 39 1 0.000000233 0.000002624 -0.000000111 40 1 0.000000318 -0.000003434 -0.000002173 41 1 0.000000386 0.000002630 -0.000000811 42 1 -0.000000969 -0.000004570 0.000002512 43 1 0.000000067 -0.000003443 -0.000001171 44 1 -0.000001489 0.000000371 0.000005936 45 1 0.000000023 -0.000001398 -0.000000512 46 1 0.000000176 0.000003115 0.000000176 47 1 -0.000000130 0.000000804 0.000000596 48 1 0.000000041 0.000005332 0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000027 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -5.41D-11 DEPred=-2.00D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00221 0.00376 0.00455 0.00589 Eigenvalues --- 0.00789 0.00921 0.01132 0.01484 0.01590 Eigenvalues --- 0.01839 0.01870 0.01946 0.02112 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02221 0.02235 Eigenvalues --- 0.02243 0.02245 0.02255 0.02281 0.02285 Eigenvalues --- 0.02292 0.02314 0.02320 0.02332 0.02435 Eigenvalues --- 0.02544 0.02633 0.03057 0.03377 0.04068 Eigenvalues --- 0.04854 0.05115 0.05170 0.05503 0.05667 Eigenvalues --- 0.05772 0.05925 0.06145 0.06529 0.07122 Eigenvalues --- 0.07499 0.07862 0.08297 0.09307 0.12746 Eigenvalues --- 0.14907 0.15535 0.15759 0.15979 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16018 Eigenvalues --- 0.16054 0.16103 0.16181 0.16936 0.17566 Eigenvalues --- 0.18314 0.18901 0.20842 0.21938 0.22292 Eigenvalues --- 0.22460 0.23117 0.23332 0.23846 0.24004 Eigenvalues --- 0.24717 0.24763 0.24840 0.25011 0.25180 Eigenvalues --- 0.25265 0.25743 0.26459 0.26690 0.27459 Eigenvalues --- 0.28397 0.29326 0.29932 0.30843 0.31972 Eigenvalues --- 0.32791 0.33346 0.33423 0.34699 0.34948 Eigenvalues --- 0.34995 0.35022 0.35295 0.35412 0.35887 Eigenvalues --- 0.35932 0.35961 0.36029 0.36063 0.36099 Eigenvalues --- 0.36181 0.36249 0.36463 0.36553 0.36689 Eigenvalues --- 0.37855 0.40020 0.41519 0.42449 0.42926 Eigenvalues --- 0.43501 0.44237 0.45221 0.46100 0.46813 Eigenvalues --- 0.46990 0.47333 0.47762 0.48062 0.48302 Eigenvalues --- 0.48801 0.49520 0.49941 0.52541 0.53622 Eigenvalues --- 0.53970 0.54944 0.56275 0.58681 0.61112 Eigenvalues --- 0.65716 0.68884 1.29080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.91810372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66980 0.33020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 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0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.595004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597307 2.605475 2 9 0 -3.552196 -0.914108 1.745978 3 9 0 -6.931267 -0.946172 -1.482604 4 8 0 -0.781813 0.289189 -1.229416 5 7 0 -2.155342 1.985557 0.792048 6 7 0 1.555550 -1.055259 0.244777 7 7 0 -1.943823 2.720327 -0.320317 8 7 0 -3.759633 3.467967 0.783488 9 7 0 8.629813 0.828529 -1.738330 10 6 0 -1.498922 -0.196715 -0.124165 11 6 0 -0.868842 -1.561525 0.269905 12 6 0 -1.356875 0.807935 1.038801 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773302 -2.487936 -0.938987 15 6 0 0.484342 -1.383563 0.891249 16 6 0 -3.928509 -0.752161 0.455801 17 6 0 -3.410410 -0.241533 -1.794936 18 6 0 2.646543 -0.947026 1.074615 19 6 0 -5.262376 -0.941271 0.156301 20 6 0 -4.740096 -0.422349 -2.148883 21 6 0 -3.247957 2.435157 1.424839 22 6 0 2.385733 -1.203349 2.393207 23 6 0 -5.644070 -0.769092 -1.162316 24 6 0 3.940037 -0.573321 0.493286 25 6 0 -2.930793 3.596654 -0.276128 26 6 0 5.115885 -0.571051 1.249858 27 6 0 4.003007 -0.208038 -0.854877 28 6 0 6.321954 -0.210233 0.681430 29 6 0 5.204985 0.153606 -1.433421 30 6 0 6.373617 0.155415 -0.667384 31 6 0 7.618534 0.527003 -1.258903 32 1 0 -1.530333 -1.997879 1.019774 33 1 0 -0.309799 1.097458 1.110608 34 1 0 -1.677515 0.381423 1.984444 35 1 0 -0.088050 -2.064620 -1.668719 36 1 0 -1.750472 -2.615711 -1.401896 37 1 0 -0.402003 -3.464942 -0.634812 38 1 0 -1.000099 1.231882 -1.316821 39 1 0 -2.680048 0.024199 -2.544444 40 1 0 -5.973701 -1.208784 0.922012 41 1 0 -5.077578 -0.298322 -3.166830 42 1 0 -3.619644 1.987725 2.331489 43 1 0 3.059520 -1.180690 3.232074 44 1 0 -3.048007 4.353609 -1.033081 45 1 0 5.093730 -0.861367 2.290937 46 1 0 3.092502 -0.211926 -1.435508 47 1 0 7.227135 -0.212438 1.271171 48 1 0 5.247062 0.436261 -2.475390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277421 0.000000 5 N 4.946617 3.356969 6.048019 2.974990 0.000000 6 N 2.557928 5.325655 8.661513 3.073117 4.828747 7 N 5.862472 4.479459 6.298311 2.843793 1.349808 8 N 7.011565 4.491324 5.888893 4.798315 2.184344 9 N 9.333278 12.789783 15.664041 9.440794 11.138273 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550775 2.878362 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952965 4.172317 6.371271 2.792283 4.991859 15 C 1.745330 4.152661 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718342 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235076 9.913315 4.311659 5.633648 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788277 3.378352 5.783889 4.210952 1.340288 22 C 1.712068 5.980098 10.094283 5.038295 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603876 11.055695 5.099753 6.617459 25 C 6.978939 4.982171 6.172248 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455203 7.721177 27 C 4.959420 8.021476 10.977123 4.825144 6.741624 28 C 6.071266 9.956282 13.448885 7.373212 8.757756 29 C 6.274980 9.377463 12.186080 5.991806 7.904630 30 C 6.752638 10.270831 13.375276 7.178715 8.844349 31 C 8.176439 11.657244 14.625902 8.403764 10.092693 32 H 2.792564 2.406213 6.044673 3.293906 4.038596 33 H 3.253337 3.868234 7.398987 2.520280 2.072735 34 H 3.180019 2.291221 6.433105 3.337617 2.055085 35 H 4.377389 4.998413 6.936511 2.492932 5.170397 36 H 4.823351 4.006341 5.443759 3.067001 5.113607 37 H 3.908475 4.700918 7.049414 3.819857 5.900684 38 H 5.137410 4.527605 6.320614 0.971575 2.519909 39 H 6.387574 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980017 41 H 8.292878 5.180893 2.586984 4.748930 5.424784 42 H 5.645763 2.961082 5.841395 4.859872 2.124633 43 H 2.445002 6.781913 11.049843 6.068053 6.570665 44 H 7.934097 5.977141 6.585549 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945407 7.930996 46 H 4.880083 7.400468 10.050736 3.912021 6.109895 47 H 6.772712 10.812575 14.442368 8.405225 9.648401 48 H 7.094060 9.852431 12.296684 6.158036 8.238450 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000068 2.252669 0.000000 9 N 7.584627 10.834734 12.916059 0.000000 10 C 3.194216 2.957286 4.400516 10.307664 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547420 2.418461 3.593634 10.365656 1.543370 13 C 4.628599 3.288610 4.147155 11.729994 1.526363 14 C 2.979498 5.373906 6.881706 10.002823 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496481 4.074249 4.236198 12.846177 2.558862 17 C 5.429856 3.619114 4.531072 12.087812 2.539147 18 C 1.374995 6.038772 7.785628 6.845786 4.380059 19 C 6.819453 4.964600 4.700316 14.132047 3.846636 20 C 6.765008 4.586852 4.969373 13.434572 3.828264 21 C 6.053861 2.197193 1.319030 12.396303 3.519274 22 C 2.308005 6.442321 7.885297 7.758007 4.737195 23 C 7.341412 5.155272 5.028909 14.374558 4.311337 24 C 2.445362 6.791897 8.700640 5.379526 5.486834 25 C 6.483742 1.320611 1.351415 11.976985 4.057462 26 C 3.731036 7.945948 9.762478 4.820352 6.766368 27 C 2.813728 6.650253 8.743903 4.823101 5.550251 28 C 4.860385 8.826933 10.732100 3.501497 7.862268 29 C 4.194768 7.676751 9.811424 3.503989 6.839535 30 C 5.050895 8.710857 10.759219 2.586587 7.899111 31 C 6.443942 9.855470 11.928257 1.159075 9.216257 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977144 2.711325 4.198532 9.386450 2.147921 34 H 3.942488 3.294437 3.912067 10.968135 2.193712 35 H 2.716927 5.306392 7.078372 9.185657 2.804509 36 H 4.009529 5.447981 6.769326 10.941951 2.747256 37 H 3.226804 6.382293 7.832655 10.061081 3.485010 38 H 3.768414 2.024624 4.126306 9.647568 1.926692 39 H 5.185101 3.571817 4.909193 11.367046 2.702149 40 H 7.561207 5.763784 5.176223 14.983014 4.705574 41 H 7.497359 5.199548 5.614884 13.827617 4.698394 42 H 6.355844 3.221359 2.146397 12.959799 3.911455 43 H 3.346880 7.271235 8.608510 7.731109 5.745602 44 H 7.216752 2.096394 2.142592 12.218636 4.891957 45 H 4.091832 8.317111 9.969833 5.620910 7.052485 46 H 2.428331 5.933492 8.088097 5.642345 4.775042 47 H 5.825007 9.759120 11.597082 3.479686 8.836927 48 H 4.821950 7.846663 10.046496 3.484270 7.171974 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861824 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371330 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792444 2.524494 3.429973 5.995701 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501157 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621386 8.269687 6.568714 4.715926 27 C 5.179958 5.774647 6.983545 5.293216 4.100222 28 C 7.328225 7.754276 9.364840 7.626030 5.958056 29 C 6.537152 7.042587 8.246565 6.554550 5.481920 30 C 7.501973 7.943384 9.359984 7.624928 6.283419 31 C 8.873260 9.269106 10.655308 8.922730 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419912 2.688822 3.745830 3.730911 39 H 3.703451 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669542 6.460482 41 H 5.578556 5.723178 3.413903 5.318316 6.969986 42 H 4.941074 2.860607 3.749418 6.231310 5.502961 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006831 45 H 6.334592 6.779729 8.538659 6.892039 4.845439 46 H 4.519081 5.192233 6.137601 4.513446 3.686331 47 H 8.268459 8.647565 10.346989 8.606375 6.854278 48 H 6.995146 7.489971 8.494199 6.867040 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190227 6.804921 4.131263 4.812827 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521432 4.155537 7.319577 5.120160 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057474 7.472856 2.471646 9.349194 8.840940 28 C 10.267258 10.042523 3.769099 11.619246 11.420359 29 C 9.370714 8.632025 3.747967 10.643853 9.987404 30 C 10.402838 9.856780 4.259227 11.716548 11.226899 31 C 11.743538 11.068675 5.686718 13.041337 12.426949 32 H 2.760639 3.813402 4.307388 3.973682 4.777579 33 H 4.116421 4.455207 3.594603 5.440141 5.706280 34 H 2.947666 4.204130 4.614114 4.235900 5.206711 35 H 4.580967 3.791787 4.031488 5.600559 4.956726 36 H 3.415802 2.923456 5.315200 4.191085 3.782417 37 H 4.580924 4.559250 4.307630 5.533353 5.510792 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334752 4.694758 7.032610 4.001128 5.209376 43 H 7.531526 8.246989 2.209022 8.875340 9.505987 44 H 5.390820 4.671947 8.060212 5.861213 5.188252 45 H 9.207630 9.455102 2.734137 10.574119 10.798559 46 H 7.291331 6.512905 2.653294 8.536380 7.867832 47 H 11.198416 11.070647 4.643283 12.560335 12.448110 48 H 9.705428 8.710582 4.612886 10.921157 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764655 8.792500 0.000000 24 C 7.847674 2.534264 9.728023 0.000000 25 C 2.083977 7.644006 5.216027 8.073970 0.000000 26 C 8.889418 3.026677 11.028800 1.398222 9.189527 27 C 8.047364 3.762482 9.668267 1.398191 7.930209 28 C 9.956603 4.405712 12.120126 2.416767 10.051001 29 C 9.210176 4.942933 10.891596 2.416757 8.909814 30 C 10.106894 5.207367 12.063352 2.792942 9.928104 31 C 11.354477 6.611674 13.326134 4.220453 11.030726 32 H 4.771385 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768908 6.091358 4.608003 3.877967 34 H 2.645235 4.380476 5.192238 5.889990 4.125361 35 H 6.308970 4.833284 5.727494 4.808713 6.486179 36 H 5.978641 5.788416 4.315959 6.336005 6.422927 37 H 6.866788 4.696295 5.918203 5.337358 7.509299 38 H 3.743987 5.581981 5.059074 5.562390 3.225332 39 H 4.678723 7.179792 3.365266 7.308239 4.239171 40 H 4.578299 8.487909 2.155553 9.943331 5.812665 41 H 5.648260 9.350620 2.135559 9.735987 5.304308 42 H 1.077201 6.800832 4.889275 8.190649 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427001 44 H 3.124390 8.493807 5.744416 8.685458 1.076893 45 H 9.011157 2.731421 11.279797 2.155349 9.531881 46 H 7.442450 4.017649 8.758582 2.137561 7.220078 47 H 10.805598 5.067548 13.111050 3.397111 10.958414 48 H 9.558908 5.880371 11.036022 3.397147 9.038924 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678147 4.916071 6.773064 6.146201 6.979739 34 H 6.899065 6.377895 8.126463 7.687815 8.479623 35 H 6.150592 4.565740 7.074609 5.743876 6.905387 36 H 7.639325 6.260881 8.677017 7.486554 8.615072 37 H 6.509507 5.482697 7.585329 6.720862 7.682258 38 H 6.873402 5.226646 7.725617 6.299154 7.480123 39 H 8.690663 6.897231 9.565420 7.963973 9.247131 40 H 11.112745 10.183002 12.338481 11.505094 12.523717 41 H 11.112524 9.370715 12.031882 10.437434 11.729577 42 H 9.166609 8.548632 10.314509 9.767938 10.593199 43 H 2.920526 4.305738 4.253357 5.305677 5.289063 44 H 9.803734 8.399832 10.562403 9.268881 10.321122 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294485 3.328523 0.000000 34 H 9.846676 2.571639 1.773962 0.000000 35 H 8.141001 3.051660 4.215753 4.674946 0.000000 36 H 9.883085 2.508916 4.709123 4.522768 1.771593 37 H 8.980765 2.482550 4.885743 4.825138 1.768737 38 H 8.647603 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256089 4.486577 4.652259 3.442167 40 H 13.875093 4.513951 6.118342 4.702631 6.487313 41 H 12.865170 5.744483 6.555638 6.209517 5.500866 42 H 11.887863 4.687308 3.638434 2.544113 6.700397 43 H 6.623420 5.160312 4.587253 5.141622 5.891205 44 H 11.334417 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840010 5.867564 6.891171 6.631557 46 H 4.589354 5.530700 4.446668 5.899255 3.688194 47 H 2.664816 8.941155 7.651601 8.952890 8.098486 48 H 2.666825 8.004642 6.646448 8.236680 5.947146 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583697 2.405782 0.000000 40 H 5.021519 6.209490 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731796 2.497906 4.283761 42 H 6.214788 6.991690 4.554501 5.339757 4.212586 43 H 6.831470 5.670341 6.556939 8.231802 9.323962 44 H 7.098665 8.263758 3.744278 4.600370 6.581968 45 H 7.972317 6.748460 7.384603 9.197650 11.157182 46 H 5.406821 4.840950 4.341434 5.882842 9.420599 47 H 9.670493 8.509719 8.744778 10.619190 13.242987 48 H 7.709241 7.107675 6.403305 7.938113 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.389269 7.447224 0.000000 44 H 5.505679 4.152652 9.280189 0.000000 45 H 11.556805 9.167435 2.264004 10.224136 0.000000 46 H 8.351955 8.005101 4.767170 7.662370 4.279379 47 H 13.080871 11.118346 4.706556 11.477670 2.452029 48 H 10.373808 10.204490 6.322580 9.286228 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330157539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931797994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3361 680. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000003391 -0.000002052 2 9 0.000000093 -0.000003708 -0.000001509 3 9 0.000000446 -0.000000402 -0.000001871 4 8 -0.000000013 0.000001438 0.000000501 5 7 -0.000000863 -0.000001841 0.000002675 6 7 0.000000365 0.000000230 -0.000001204 7 7 -0.000000994 -0.000000325 0.000003804 8 7 -0.000001385 -0.000002429 0.000004650 9 7 -0.000000179 0.000005548 0.000002208 10 6 0.000000021 -0.000000391 -0.000000264 11 6 0.000000483 -0.000000668 -0.000002152 12 6 -0.000000425 -0.000001931 0.000001158 13 6 0.000000169 -0.000000367 -0.000000739 14 6 0.000000957 0.000001058 -0.000003409 15 6 0.000000319 -0.000001132 -0.000001652 16 6 0.000000153 -0.000002057 -0.000001287 17 6 0.000000272 0.000001283 -0.000000476 18 6 0.000000172 -0.000000558 -0.000000916 19 6 0.000000331 -0.000002097 -0.000001674 20 6 0.000000307 0.000001316 -0.000000926 21 6 -0.000000991 -0.000003147 0.000003280 22 6 0.000000170 -0.000002512 -0.000001296 23 6 0.000000343 -0.000000393 -0.000001516 24 6 0.000000109 0.000000719 -0.000000243 25 6 -0.000001307 -0.000000659 0.000004893 26 6 -0.000000025 0.000000046 -0.000000108 27 6 0.000000091 0.000002620 0.000000332 28 6 -0.000000007 0.000001283 0.000000580 29 6 -0.000000053 0.000003890 0.000000838 30 6 -0.000000077 0.000003213 0.000001066 31 6 0.000000096 0.000004524 0.000001597 32 1 0.000000579 -0.000001984 -0.000002820 33 1 -0.000000564 -0.000001670 0.000001669 34 1 -0.000000370 -0.000003395 0.000000498 35 1 0.000000869 0.000002301 -0.000002747 36 1 0.000001038 0.000001336 -0.000003695 37 1 0.000001275 0.000000739 -0.000004747 38 1 -0.000000372 0.000001482 0.000001767 39 1 0.000000215 0.000002599 -0.000000102 40 1 0.000000284 -0.000003428 -0.000002167 41 1 0.000000402 0.000002618 -0.000000793 42 1 -0.000000980 -0.000004575 0.000002572 43 1 0.000000042 -0.000003442 -0.000001187 44 1 -0.000001494 0.000000353 0.000005943 45 1 0.000000037 -0.000001405 -0.000000545 46 1 0.000000182 0.000003132 0.000000178 47 1 -0.000000069 0.000000799 0.000000598 48 1 0.000000069 0.000005377 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005943 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000032 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -1.09D-11 DEPred=-4.60D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00277 0.00370 0.00429 0.00585 Eigenvalues --- 0.00772 0.00911 0.01108 0.01490 0.01588 Eigenvalues --- 0.01832 0.01864 0.01947 0.02112 0.02121 Eigenvalues --- 0.02180 0.02185 0.02204 0.02219 0.02235 Eigenvalues --- 0.02241 0.02244 0.02255 0.02281 0.02284 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02445 Eigenvalues --- 0.02545 0.02615 0.03046 0.03337 0.04065 Eigenvalues --- 0.04824 0.04995 0.05168 0.05506 0.05660 Eigenvalues --- 0.05770 0.05881 0.06100 0.06542 0.07109 Eigenvalues --- 0.07449 0.07850 0.08292 0.09276 0.12741 Eigenvalues --- 0.14741 0.15502 0.15766 0.15971 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16044 0.16105 0.16175 0.16901 0.17564 Eigenvalues --- 0.18298 0.18878 0.20668 0.21926 0.22277 Eigenvalues --- 0.22448 0.23055 0.23269 0.23849 0.23969 Eigenvalues --- 0.24657 0.24725 0.24827 0.25009 0.25188 Eigenvalues --- 0.25269 0.25741 0.26431 0.26649 0.27429 Eigenvalues --- 0.28400 0.29324 0.29930 0.30738 0.31949 Eigenvalues --- 0.32800 0.33312 0.33367 0.34671 0.34947 Eigenvalues --- 0.34994 0.35023 0.35295 0.35386 0.35887 Eigenvalues --- 0.35932 0.35958 0.36019 0.36061 0.36097 Eigenvalues --- 0.36179 0.36256 0.36457 0.36554 0.36680 Eigenvalues --- 0.37811 0.39970 0.41400 0.42426 0.42925 Eigenvalues --- 0.43549 0.44200 0.45186 0.46092 0.46766 Eigenvalues --- 0.46995 0.47327 0.47723 0.48064 0.48304 Eigenvalues --- 0.48785 0.49516 0.49934 0.52526 0.53596 Eigenvalues --- 0.53979 0.54789 0.56244 0.58617 0.61083 Eigenvalues --- 0.65516 0.68773 1.28995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.53136001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46759998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 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0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03080 0.00000 0.00000 0.00005 0.00005 -3.03075 D90 0.11118 0.00000 0.00000 0.00005 0.00005 0.11124 D91 0.11728 0.00000 0.00000 0.00006 0.00006 0.11734 D92 -3.02392 0.00000 0.00000 0.00006 0.00006 -3.02386 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.071804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733180 -1.597354 2.605473 2 9 0 -3.552189 -0.914054 1.745993 3 9 0 -6.931279 -0.946154 -1.482568 4 8 0 -0.781812 0.289148 -1.229443 5 7 0 -2.155307 1.985558 0.792013 6 7 0 1.555541 -1.055271 0.244781 7 7 0 -1.943800 2.720307 -0.320367 8 7 0 -3.759578 3.467989 0.783462 9 7 0 8.629782 0.828625 -1.738299 10 6 0 -1.498917 -0.196732 -0.124179 11 6 0 -0.868850 -1.561543 0.269906 12 6 0 -1.356847 0.807932 1.038772 13 6 0 -2.968062 -0.400400 -0.484619 14 6 0 -0.773316 -2.487969 -0.938975 15 6 0 0.484335 -1.383588 0.891251 16 6 0 -3.928508 -0.752132 0.455815 17 6 0 -3.410415 -0.241567 -1.794937 18 6 0 2.646534 -0.947047 1.074618 19 6 0 -5.262379 -0.941233 0.156328 20 6 0 -4.740105 -0.422377 -2.148873 21 6 0 -3.247903 2.435182 1.424819 22 6 0 2.385728 -1.203390 2.393208 23 6 0 -5.644078 -0.769082 -1.162292 24 6 0 3.940024 -0.573323 0.493294 25 6 0 -2.930758 3.596649 -0.276172 26 6 0 5.115884 -0.571121 1.249848 27 6 0 4.002978 -0.207950 -0.854845 28 6 0 6.321949 -0.210279 0.681425 29 6 0 5.204951 0.153720 -1.433383 30 6 0 6.373595 0.155463 -0.667364 31 6 0 7.618507 0.527077 -1.258878 32 1 0 -1.530346 -1.997883 1.019779 33 1 0 -0.309767 1.097446 1.110561 34 1 0 -1.677478 0.381436 1.984425 35 1 0 -0.088058 -2.064669 -1.668709 36 1 0 -1.750486 -2.615739 -1.401885 37 1 0 -0.402030 -3.464976 -0.634788 38 1 0 -1.000097 1.231840 -1.316864 39 1 0 -2.680054 0.024136 -2.544457 40 1 0 -5.973703 -1.208718 0.922049 41 1 0 -5.077591 -0.298371 -3.166821 42 1 0 -3.619578 1.987768 2.331483 43 1 0 3.059517 -1.180735 3.232074 44 1 0 -3.047977 4.353593 -1.033136 45 1 0 5.093743 -0.861513 2.290906 46 1 0 3.092464 -0.211789 -1.435462 47 1 0 7.227140 -0.212537 1.271151 48 1 0 5.247015 0.436445 -2.475334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710918 4.673638 0.000000 4 O 4.534388 4.239800 6.277419 0.000000 5 N 4.946641 3.356949 6.048021 2.974993 0.000000 6 N 2.557928 5.325644 8.661510 3.073112 4.828716 7 N 5.862505 4.479435 6.298301 2.843795 1.349808 8 N 7.011583 4.491300 5.888909 4.798324 2.184344 9 N 9.333277 12.789748 15.664031 9.440767 11.138184 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130238 6.340578 2.383419 3.809133 12 C 3.550798 2.878355 6.364611 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172337 6.371279 2.792280 4.991860 15 C 1.745330 4.152658 7.798570 2.983038 4.281203 16 C 5.202573 1.353659 3.579331 3.718341 3.279057 17 C 6.194445 3.607011 3.604234 2.740620 3.636990 18 C 2.535219 6.235063 9.913310 4.311663 5.633624 19 C 6.509650 2.335064 2.339067 4.848678 4.315564 20 C 7.344469 4.101569 2.349372 4.125494 4.596535 21 C 5.788291 3.378331 5.783909 4.210959 1.340287 22 C 1.712068 5.980089 10.094278 5.038311 5.775311 23 C 7.453289 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603855 11.055690 5.099747 6.617415 25 C 6.978967 4.982145 6.172246 4.057863 2.082776 26 C 4.700954 8.689031 12.358839 6.455212 7.721169 27 C 4.959417 8.021439 10.977111 4.825105 6.741520 28 C 6.071266 9.956265 13.448882 7.373213 8.757728 29 C 6.274978 9.377424 12.186067 5.991766 7.904519 30 C 6.752637 10.270801 13.375268 7.178694 8.844275 31 C 8.176438 11.657211 14.625893 8.403739 10.092610 32 H 2.792562 2.406225 6.044663 3.293906 4.038596 33 H 3.253375 3.868230 7.398989 2.520276 2.072735 34 H 3.180029 2.291219 6.433114 3.337616 2.055085 35 H 4.377379 4.998431 6.936527 2.492931 5.170398 36 H 4.823342 4.006371 5.443771 3.066992 5.113610 37 H 3.908454 4.700939 7.049418 3.819856 5.900683 38 H 5.137443 4.527597 6.320605 0.971575 2.519914 39 H 6.387580 4.477586 4.487982 2.324396 3.905709 40 H 6.925839 2.574770 2.601553 5.816207 4.980006 41 H 8.292876 5.180893 2.586985 4.748929 5.424799 42 H 5.645766 2.961065 5.841425 4.859879 2.124632 43 H 2.445003 6.781903 11.049836 6.068072 6.570669 44 H 7.934128 5.977114 6.585540 4.657655 3.120195 45 H 4.433387 8.663246 12.603469 6.945432 7.931029 46 H 4.880078 7.400422 10.050718 3.911955 6.109753 47 H 6.772713 10.812564 14.442369 8.405235 9.648395 48 H 7.094057 9.852383 12.296667 6.157978 8.238306 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000039 2.252669 0.000000 9 N 7.584627 10.834650 12.915950 0.000000 10 C 3.194203 2.957284 4.400521 10.307632 0.000000 11 C 2.476815 4.454008 5.823766 9.998490 1.554026 12 C 3.547386 2.418461 3.593634 10.365583 1.543370 13 C 4.628591 3.288602 4.147164 11.729970 1.526363 14 C 2.979510 5.373905 6.881714 10.002849 2.537746 15 C 1.293521 4.919940 6.446721 8.840630 2.524482 16 C 5.496473 4.074231 4.236191 12.846150 2.558862 17 C 5.429851 3.619118 4.531100 12.087798 2.539147 18 C 1.374995 6.038762 7.785602 6.845785 4.380052 19 C 6.819447 4.964582 4.700313 14.132026 3.846636 20 C 6.765005 4.586852 4.969403 13.434562 3.828263 21 C 6.053827 2.197193 1.319030 12.396199 3.519279 22 C 2.308005 6.442337 7.885293 7.758005 4.737200 23 C 7.341408 5.155262 5.028924 14.374545 4.311337 24 C 2.445362 6.791866 8.700591 5.379526 5.486818 25 C 6.483720 1.320611 1.351415 11.976888 4.057463 26 C 3.731033 7.945956 9.762467 4.820352 6.766366 27 C 2.813730 6.650152 8.743790 4.823101 5.550211 28 C 4.860383 8.826921 10.732066 3.501497 7.862259 29 C 4.194769 7.676641 9.811298 3.503990 6.839493 30 C 5.050894 8.710792 10.759132 2.586587 7.899084 31 C 6.443941 9.855394 11.928157 1.159075 9.216228 32 H 3.318409 4.922220 5.907713 10.900659 2.133957 33 H 2.977103 2.711327 4.198531 9.386364 2.147920 34 H 3.942448 3.294437 3.912066 10.968057 2.193712 35 H 2.716936 5.306392 7.078383 9.185681 2.804511 36 H 4.009537 5.447976 6.769339 10.941974 2.747256 37 H 3.226825 6.382291 7.832661 10.061132 3.485011 38 H 3.768408 2.024627 4.126315 9.647526 1.926691 39 H 5.185097 3.571831 4.909230 11.367035 2.702149 40 H 7.561201 5.763762 5.176210 14.982991 4.705574 41 H 7.497357 5.199554 5.614924 13.827613 4.698394 42 H 6.355806 3.221359 2.146398 12.959690 3.911461 43 H 3.346880 7.271255 8.608507 7.731106 5.745608 44 H 7.216735 2.096394 2.142592 12.218540 4.891957 45 H 4.091827 8.317163 9.969868 5.620911 7.052498 46 H 2.428335 5.933345 8.087946 5.642346 4.774983 47 H 5.825005 9.759132 11.597072 3.479686 8.836926 48 H 4.821953 7.846511 10.046329 3.484270 7.171920 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866090 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861839 4.479009 17 C 3.530647 3.653560 1.392063 3.568372 4.867124 18 C 3.658291 4.371304 5.852669 4.257274 2.213436 19 C 4.438556 4.369378 2.442786 4.872757 5.810379 20 C 4.704765 4.808448 2.431124 4.633135 6.120543 21 C 4.792445 2.524494 3.429984 5.995709 5.366311 22 C 3.902430 4.459460 6.131048 4.767930 2.429741 23 C 5.047969 5.070701 2.785001 5.169987 6.492465 24 C 4.914443 5.501114 6.979102 5.285153 3.571651 25 C 5.581811 3.461678 4.002654 6.489718 6.150487 26 C 6.144775 6.621373 8.269686 6.568709 4.715924 27 C 5.179960 5.774558 6.983516 5.293255 4.100222 28 C 7.328223 7.754247 9.364833 7.626032 5.958055 29 C 6.537153 7.042495 8.246535 6.554589 5.481920 30 C 7.501972 7.943321 9.359964 7.624949 6.283418 31 C 8.873260 9.269037 10.655287 8.922754 7.692211 32 H 1.091000 2.811238 2.623393 2.156386 2.110170 33 H 2.844205 1.088737 3.443062 4.155801 2.614235 34 H 2.714520 1.085801 2.893622 4.194909 2.997294 35 H 2.149651 4.146337 3.530762 1.086864 2.710148 36 H 2.164139 4.222947 2.689162 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728849 38 H 3.215285 2.419915 2.688816 3.745826 3.730921 39 H 3.703442 3.899325 2.122760 3.538911 4.878435 40 H 5.158421 5.039431 3.415549 5.669561 6.460479 41 H 5.578548 5.723186 3.413903 5.318309 6.969983 42 H 4.941074 2.860606 3.749433 6.231318 5.502945 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437030 4.441220 4.786200 7.210404 7.006835 45 H 6.334587 6.779749 8.538668 6.892015 4.845435 46 H 4.519084 5.192112 6.137560 4.513508 3.686332 47 H 8.268456 8.647554 10.346988 8.606367 6.854277 48 H 6.995149 7.489855 8.494160 6.867095 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739339 0.000000 19 C 1.380096 2.779701 7.962047 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190254 6.804888 4.131266 4.812856 22 C 6.620174 7.215327 1.368360 7.972822 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870653 7.705519 1.466535 9.215917 9.074606 25 C 4.521417 4.155553 7.319563 5.120145 4.788873 26 C 9.080984 9.059641 2.503940 10.442275 10.426598 27 C 8.057445 7.472837 2.471646 9.349171 8.840927 28 C 10.267247 10.042522 3.769098 11.619237 11.420359 29 C 9.370683 8.632004 3.747967 10.643829 9.987389 30 C 10.402816 9.856769 4.259227 11.716531 11.226892 31 C 11.743513 11.068663 5.686718 13.041317 12.426941 32 H 2.760639 3.813389 4.307389 3.973679 4.777565 33 H 4.116420 4.455210 3.594575 5.440141 5.706283 34 H 2.947670 4.204138 4.614076 4.235906 5.206721 35 H 4.580984 3.791792 4.031491 5.600577 4.956735 36 H 3.415825 2.923447 5.315204 4.191108 3.782413 37 H 4.580937 4.559242 4.307642 5.533366 5.510786 38 H 3.956530 2.865156 4.874901 5.005956 4.173288 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625558 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334759 4.694787 7.032568 4.001142 5.209411 43 H 7.531520 8.246993 2.209022 8.875332 9.505987 44 H 5.390801 4.671959 8.060203 5.861192 5.188261 45 H 9.207634 9.455112 2.734136 10.574121 10.798567 46 H 7.291292 6.512875 2.653293 8.536350 7.867810 47 H 11.198411 11.070651 4.643283 12.560331 12.448115 48 H 9.705389 8.710553 4.612886 10.921126 10.029293 21 22 23 24 25 21 C 0.000000 22 C 6.776045 0.000000 23 C 4.764673 8.792496 0.000000 24 C 7.847620 2.534264 9.728016 0.000000 25 C 2.083977 7.644016 5.216025 8.073933 0.000000 26 C 8.889398 3.026679 11.028798 1.398222 9.189531 27 C 8.047254 3.762479 9.668251 1.398191 7.930102 28 C 9.956564 4.405713 12.120122 2.416766 10.050983 29 C 9.210056 4.942930 10.891578 2.416757 8.909694 30 C 10.106808 5.207366 12.063341 2.792941 9.928030 31 C 11.354381 6.611673 13.326122 4.220453 11.030638 32 H 4.771386 4.225301 4.816033 5.677280 5.910958 33 H 3.243599 3.768916 6.091359 4.607952 3.877967 34 H 2.645235 4.380459 5.192247 5.889938 4.125361 35 H 6.308978 4.833279 5.727509 4.808723 6.486187 36 H 5.978656 5.788414 4.315971 6.336015 6.422930 37 H 6.866793 4.696289 5.918207 5.337383 7.509302 38 H 3.743994 5.582006 5.059066 5.562381 3.225339 39 H 4.678755 7.179798 3.365266 7.308237 4.239199 40 H 4.578294 8.487899 2.155553 9.943317 5.812642 41 H 5.648295 9.350621 2.135559 9.735986 5.304330 42 H 1.077201 6.800809 4.889303 8.190587 3.140516 43 H 7.491633 1.076197 9.758712 2.940265 8.427015 44 H 3.124390 8.493824 5.744408 8.685428 1.076893 45 H 9.011180 2.731426 11.279801 2.155349 9.531931 46 H 7.442306 4.017644 8.758559 2.137561 7.219927 47 H 10.805580 5.067551 13.111051 3.397110 10.958421 48 H 9.558754 5.880368 11.036000 3.397147 9.038759 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484092 8.363949 33 H 5.678135 4.915959 6.773032 6.146087 6.979662 34 H 6.899039 6.377806 8.126424 7.687724 8.479553 35 H 6.150583 4.565780 7.074608 5.743916 6.905406 36 H 7.639319 6.260914 8.677018 7.486588 8.615090 37 H 6.509503 5.482767 7.585339 6.720933 7.682300 38 H 6.873420 5.226587 7.725621 6.299090 7.480091 39 H 8.690669 6.897214 9.565423 7.963955 9.247123 40 H 11.112738 10.182979 12.338470 11.505069 12.523698 41 H 11.112529 9.370706 12.031886 10.437426 11.729574 42 H 9.166578 8.548522 10.314459 9.767818 10.593108 43 H 2.920530 4.305733 4.253359 5.305671 5.289060 44 H 9.803747 8.399728 10.562393 9.268762 10.321052 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294402 3.328531 0.000000 34 H 9.846602 2.571642 1.773962 0.000000 35 H 8.141023 3.051660 4.215741 4.674941 0.000000 36 H 9.883106 2.508918 4.709119 4.522774 1.771593 37 H 8.980812 2.482550 4.885740 4.825135 1.768737 38 H 8.647565 4.021465 2.527253 3.475708 3.438398 39 H 10.390670 4.256074 4.486581 4.652267 3.442163 40 H 13.875072 4.513951 6.118341 4.702636 6.487334 41 H 12.865167 5.744467 6.555642 6.209528 5.500871 42 H 11.887761 4.687309 3.638430 2.544112 6.700404 43 H 6.623418 5.160312 4.587265 5.141607 5.891200 44 H 11.334331 6.845357 4.764002 5.173198 7.096419 45 H 4.572043 6.840004 5.867594 6.891174 6.631530 46 H 4.589354 5.530707 4.446517 5.899143 3.688263 47 H 2.664816 8.941153 7.651590 8.952865 8.098475 48 H 2.666825 8.004649 6.646307 8.236570 5.947203 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920993 4.783618 0.000000 39 H 3.022997 4.583681 2.405783 0.000000 40 H 5.021548 6.209508 5.975435 4.938088 0.000000 41 H 4.422083 6.188655 4.731791 2.497905 4.283761 42 H 6.214807 6.991695 4.554509 5.339788 4.212592 43 H 6.831467 5.670333 6.556967 8.231810 9.323951 44 H 7.098665 8.263760 3.744283 4.600397 6.581939 45 H 7.972295 6.748424 7.384647 9.197664 11.157181 46 H 5.406873 4.841053 4.341334 5.882813 9.420569 47 H 9.670485 8.509712 8.744797 10.619199 13.242980 48 H 7.709290 7.107771 6.403211 7.938086 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130545 0.000000 43 H 10.389270 7.447200 0.000000 44 H 5.505698 4.152652 9.280209 0.000000 45 H 11.556814 9.167443 2.264018 10.224196 0.000000 46 H 8.351940 8.004963 4.767162 7.662218 4.279378 47 H 13.080878 11.118316 4.706561 11.477688 2.452031 48 H 10.373794 10.204341 6.322573 9.286058 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7343448370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945088813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003455 -0.000002013 2 9 0.000000118 -0.000003736 -0.000001519 3 9 0.000000454 -0.000000407 -0.000001878 4 8 -0.000000030 0.000001380 0.000000506 5 7 -0.000000760 -0.000001754 0.000002808 6 7 0.000000306 0.000000212 -0.000001181 7 7 -0.000000888 -0.000000276 0.000003701 8 7 -0.000001465 -0.000002523 0.000004693 9 7 -0.000000165 0.000005494 0.000002202 10 6 0.000000019 -0.000000391 -0.000000253 11 6 0.000000509 -0.000000667 -0.000002095 12 6 -0.000000480 -0.000001965 0.000001079 13 6 0.000000168 -0.000000381 -0.000000776 14 6 0.000000980 0.000001067 -0.000003432 15 6 0.000000383 -0.000001020 -0.000001751 16 6 0.000000157 -0.000002079 -0.000001267 17 6 0.000000254 0.000001339 -0.000000485 18 6 0.000000168 -0.000000610 -0.000000968 19 6 0.000000296 -0.000002117 -0.000001697 20 6 0.000000297 0.000001314 -0.000000918 21 6 -0.000001130 -0.000003180 0.000003069 22 6 0.000000113 -0.000002448 -0.000001231 23 6 0.000000361 -0.000000389 -0.000001507 24 6 0.000000119 0.000000722 -0.000000260 25 6 -0.000001283 -0.000000721 0.000005038 26 6 0.000000051 0.000000115 -0.000000119 27 6 0.000000121 0.000002594 0.000000281 28 6 -0.000000049 0.000001322 0.000000485 29 6 0.000000111 0.000003857 0.000000929 30 6 -0.000000021 0.000003212 0.000001010 31 6 -0.000000121 0.000004523 0.000001688 32 1 0.000000596 -0.000001991 -0.000002824 33 1 -0.000000532 -0.000001677 0.000001650 34 1 -0.000000401 -0.000003378 0.000000535 35 1 0.000000864 0.000002300 -0.000002750 36 1 0.000001031 0.000001347 -0.000003690 37 1 0.000001265 0.000000741 -0.000004745 38 1 -0.000000324 0.000001516 0.000001825 39 1 0.000000212 0.000002605 -0.000000093 40 1 0.000000301 -0.000003446 -0.000002163 41 1 0.000000389 0.000002629 -0.000000781 42 1 -0.000000982 -0.000004477 0.000002573 43 1 0.000000042 -0.000003446 -0.000001183 44 1 -0.000001487 0.000000357 0.000005960 45 1 0.000000035 -0.000001360 -0.000000530 46 1 0.000000168 0.000003103 0.000000172 47 1 -0.000000098 0.000000815 0.000000594 48 1 0.000000058 0.000005328 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001940 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 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 1.36D-11 DEPred=-2.07D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00212 0.00380 0.00462 0.00595 Eigenvalues --- 0.00792 0.00920 0.01120 0.01485 0.01589 Eigenvalues --- 0.01836 0.01875 0.01947 0.02112 0.02120 Eigenvalues --- 0.02180 0.02186 0.02205 0.02222 0.02235 Eigenvalues --- 0.02244 0.02246 0.02255 0.02281 0.02290 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02434 Eigenvalues --- 0.02544 0.02637 0.03069 0.03378 0.04071 Eigenvalues --- 0.04855 0.05127 0.05172 0.05505 0.05664 Eigenvalues --- 0.05767 0.05906 0.06118 0.06577 0.07109 Eigenvalues --- 0.07510 0.07865 0.08305 0.09327 0.12758 Eigenvalues --- 0.14909 0.15517 0.15749 0.15966 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16017 Eigenvalues --- 0.16039 0.16104 0.16172 0.16917 0.17557 Eigenvalues --- 0.18311 0.18902 0.20850 0.21934 0.22258 Eigenvalues --- 0.22465 0.23115 0.23275 0.23842 0.23983 Eigenvalues --- 0.24671 0.24724 0.24825 0.25008 0.25178 Eigenvalues --- 0.25264 0.25742 0.26485 0.26709 0.27453 Eigenvalues --- 0.28451 0.29286 0.29948 0.30883 0.31966 Eigenvalues --- 0.32807 0.33347 0.33453 0.34686 0.34949 Eigenvalues --- 0.34994 0.35022 0.35298 0.35426 0.35890 Eigenvalues --- 0.35932 0.35960 0.36019 0.36062 0.36103 Eigenvalues --- 0.36179 0.36255 0.36467 0.36557 0.36687 Eigenvalues --- 0.37774 0.40041 0.41443 0.42445 0.42927 Eigenvalues --- 0.43542 0.44222 0.45215 0.46104 0.46738 Eigenvalues --- 0.47004 0.47355 0.47738 0.48062 0.48307 Eigenvalues --- 0.48791 0.49543 0.49941 0.52545 0.53505 Eigenvalues --- 0.53971 0.54720 0.56307 0.58736 0.61117 Eigenvalues --- 0.65560 0.68745 1.28944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.56551260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42228 0.57772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 -0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 0.00000 0.00000 2.09135 A54 1.92765 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0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00001 -0.00000 0.00001 -2.86811 D6 -0.79136 0.00000 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D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.734778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597332 2.605472 2 9 0 -3.552192 -0.914085 1.745985 3 9 0 -6.931274 -0.946160 -1.482585 4 8 0 -0.781813 0.289170 -1.229429 5 7 0 -2.155325 1.985557 0.792032 6 7 0 1.555546 -1.055265 0.244778 7 7 0 -1.943813 2.720316 -0.320341 8 7 0 -3.759606 3.467977 0.783477 9 7 0 8.629799 0.828575 -1.738314 10 6 0 -1.498919 -0.196724 -0.124173 11 6 0 -0.868845 -1.561534 0.269904 12 6 0 -1.356861 0.807933 1.038787 13 6 0 -2.968062 -0.400397 -0.484619 14 6 0 -0.773308 -2.487951 -0.938984 15 6 0 0.484339 -1.383576 0.891249 16 6 0 -3.928508 -0.752148 0.455809 17 6 0 -3.410413 -0.241547 -1.794936 18 6 0 2.646539 -0.947037 1.074616 19 6 0 -5.262377 -0.941253 0.156315 20 6 0 -4.740102 -0.422359 -2.148877 21 6 0 -3.247930 2.435169 1.424831 22 6 0 2.385730 -1.203370 2.393207 23 6 0 -5.644075 -0.769085 -1.162303 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930777 3.596650 -0.276149 26 6 0 5.115883 -0.571077 1.249855 27 6 0 4.002994 -0.208003 -0.854863 28 6 0 6.321950 -0.210248 0.681430 29 6 0 5.204970 0.153654 -1.433404 30 6 0 6.373607 0.155438 -0.667374 31 6 0 7.618522 0.527039 -1.258890 32 1 0 -1.530339 -1.997883 1.019774 33 1 0 -0.309783 1.097451 1.110585 34 1 0 -1.677497 0.381428 1.984435 35 1 0 -0.088053 -2.064642 -1.668716 36 1 0 -1.750478 -2.615723 -1.401894 37 1 0 -0.402016 -3.464958 -0.634805 38 1 0 -1.000098 1.231862 -1.316842 39 1 0 -2.680053 0.024172 -2.544450 40 1 0 -5.973702 -1.208753 0.922031 41 1 0 -5.077586 -0.298341 -3.166824 42 1 0 -3.619610 1.987747 2.331489 43 1 0 3.059518 -1.180715 3.232073 44 1 0 -3.047994 4.353599 -1.033108 45 1 0 5.093734 -0.861424 2.290926 46 1 0 3.092486 -0.211872 -1.435489 47 1 0 7.227135 -0.212473 1.271166 48 1 0 5.247042 0.436337 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946628 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073115 4.828731 7 N 5.862488 4.479448 6.298304 2.843793 1.349808 8 N 7.011574 4.491314 5.888898 4.798318 2.184344 9 N 9.333278 12.789766 15.664038 9.440782 11.138230 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550786 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172326 6.371276 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202571 1.353659 3.579331 3.718341 3.279063 17 C 6.194443 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235068 9.913313 4.311662 5.633636 19 C 6.509650 2.335064 2.339067 4.848678 4.315568 20 C 7.344469 4.101569 2.349372 4.125495 4.596529 21 C 5.788284 3.378345 5.783898 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038303 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055693 5.099751 6.617437 25 C 6.978953 4.982159 6.172244 4.057859 2.082776 26 C 4.700953 8.689034 12.358839 6.455207 7.721168 27 C 4.959418 8.021459 10.977119 4.825128 6.741577 28 C 6.071266 9.956271 13.448884 7.373212 8.757738 29 C 6.274979 9.377444 12.186075 5.991789 7.904579 30 C 6.752638 10.270816 13.375274 7.178706 8.844313 31 C 8.176439 11.657227 14.625899 8.403753 10.092652 32 H 2.792563 2.406218 6.044668 3.293906 4.038597 33 H 3.253355 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936521 2.492931 5.170397 36 H 4.823347 4.006356 5.443767 3.066995 5.113609 37 H 3.908465 4.700928 7.049417 3.819856 5.900684 38 H 5.137426 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925840 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645764 2.961078 5.841411 4.859876 2.124632 43 H 2.445002 6.781906 11.049839 6.068063 6.570667 44 H 7.934113 5.977129 6.585541 4.657650 3.120195 45 H 4.433386 8.663242 12.603467 6.945417 7.931004 46 H 4.880081 7.400448 10.050730 3.911994 6.109834 47 H 6.772713 10.812567 14.442368 8.405229 9.648392 48 H 7.094058 9.852409 12.296679 6.158012 8.238386 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834694 12.916007 0.000000 10 C 3.194210 2.957284 4.400518 10.307649 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547403 2.418461 3.593634 10.365621 1.543370 13 C 4.628596 3.288605 4.147158 11.729984 1.526363 14 C 2.979504 5.373904 6.881709 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074240 4.236195 12.846164 2.558862 17 C 5.429854 3.619113 4.531083 12.087807 2.539147 18 C 1.374995 6.038767 7.785615 6.845786 4.380055 19 C 6.819450 4.964590 4.700314 14.132037 3.846636 20 C 6.765008 4.586849 4.969385 13.434569 3.828263 21 C 6.053844 2.197193 1.319030 12.396252 3.519276 22 C 2.308005 6.442328 7.885295 7.758007 4.737197 23 C 7.341410 5.155265 5.028914 14.374553 4.311337 24 C 2.445362 6.791882 8.700616 5.379526 5.486826 25 C 6.483731 1.320611 1.351415 11.976939 4.057462 26 C 3.731035 7.945948 9.762468 4.820352 6.766366 27 C 2.813729 6.650209 8.743852 4.823101 5.550233 28 C 4.860384 8.826924 10.732079 3.501497 7.862263 29 C 4.194768 7.676702 9.811367 3.503990 6.839516 30 C 5.050895 8.710826 10.759177 2.586587 7.899098 31 C 6.443942 9.855434 11.928209 1.159075 9.216244 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977123 2.711327 4.198532 9.386408 2.147920 34 H 3.942468 3.294437 3.912066 10.968097 2.193712 35 H 2.716932 5.306390 7.078377 9.185668 2.804510 36 H 4.009532 5.447976 6.769331 10.941962 2.747255 37 H 3.226814 6.382291 7.832657 10.061105 3.485010 38 H 3.768411 2.024624 4.126309 9.647549 1.926691 39 H 5.185100 3.571821 4.909208 11.367043 2.702149 40 H 7.561204 5.763773 5.176217 14.983003 4.705574 41 H 7.497359 5.199547 5.614900 13.827617 4.698394 42 H 6.355825 3.221359 2.146397 12.959745 3.911459 43 H 3.346880 7.271245 8.608508 7.731108 5.745605 44 H 7.216743 2.096394 2.142592 12.218591 4.891956 45 H 4.091830 8.317129 9.969842 5.620911 7.052489 46 H 2.428332 5.933430 8.088033 5.642346 4.775017 47 H 5.825007 9.759120 11.597070 3.479686 8.836925 48 H 4.821951 7.846597 10.046423 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371316 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810380 20 C 4.704768 4.808444 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366316 22 C 3.902430 4.459459 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492467 24 C 4.914443 5.501135 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144777 6.621377 8.269686 6.568713 4.715926 27 C 5.179959 5.774607 6.983533 5.293232 4.100222 28 C 7.328224 7.754259 9.364836 7.626032 5.958056 29 C 6.537152 7.042544 8.246552 6.554566 5.481920 30 C 7.501973 7.943353 9.359975 7.624938 6.283418 31 C 8.873260 9.269073 10.655299 8.922741 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749427 6.231316 5.502954 43 H 4.934725 5.316918 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779732 8.538662 6.892031 4.845437 46 H 4.519082 5.192180 6.137585 4.513471 3.686331 47 H 8.268458 8.647555 10.346987 8.606373 6.854278 48 H 6.995147 7.489919 8.494183 6.867063 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190239 6.804904 4.131265 4.812840 22 C 6.620175 7.215325 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074609 25 C 4.521424 4.155541 7.319570 5.120151 4.788862 26 C 9.080986 9.059640 2.503940 10.442277 10.426597 27 C 8.057462 7.472849 2.471646 9.349184 8.840936 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370700 8.632017 3.747967 10.643842 9.987399 30 C 10.402828 9.856776 4.259227 11.716540 11.226897 31 C 11.743526 11.068671 5.686718 13.041328 12.426947 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594588 5.440141 5.706281 34 H 2.947668 4.204134 4.614095 4.235903 5.206715 35 H 4.580976 3.791791 4.031489 5.600569 4.956733 36 H 3.415814 2.923453 5.315202 4.191098 3.782417 37 H 4.580930 4.559247 4.307636 5.533360 5.510790 38 H 3.956535 2.865157 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334759 4.694773 7.032588 4.001137 5.209394 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390810 4.671948 8.060207 5.861201 5.188251 45 H 9.207630 9.455106 2.734137 10.574118 10.798562 46 H 7.291315 6.512894 2.653293 8.536368 7.867824 47 H 11.198412 11.070649 4.643284 12.560332 12.448112 48 H 9.705411 8.710571 4.612886 10.921144 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847647 2.534264 9.728021 0.000000 25 C 2.083976 7.644011 5.216023 8.073952 0.000000 26 C 8.889403 3.026678 11.028799 1.398222 9.189525 27 C 8.047314 3.762480 9.668261 1.398191 7.930162 28 C 9.956579 4.405712 12.120124 2.416766 10.050989 29 C 9.210121 4.942932 10.891589 2.416757 8.909761 30 C 10.106852 5.207367 12.063348 2.792942 9.928069 31 C 11.354430 6.611674 13.326130 4.220453 11.030684 32 H 4.771387 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607977 3.877968 34 H 2.645235 4.380467 5.192242 5.889964 4.125361 35 H 6.308974 4.833282 5.727503 4.808717 6.486181 36 H 5.978649 5.788415 4.315967 6.336009 6.422927 37 H 6.866791 4.696292 5.918206 5.337370 7.509299 38 H 3.743990 5.581993 5.059070 5.562386 3.225334 39 H 4.678737 7.179796 3.365266 7.308239 4.239181 40 H 4.578298 8.487903 2.155553 9.943324 5.812653 41 H 5.648275 9.350621 2.135559 9.735988 5.304314 42 H 1.077201 6.800819 4.889290 8.190617 3.140515 43 H 7.491637 1.076197 9.758714 2.940266 8.427008 44 H 3.124390 8.493815 5.744408 8.685444 1.076893 45 H 9.011159 2.731423 11.279798 2.155349 9.531897 46 H 7.442388 4.017647 8.758574 2.137561 7.220014 47 H 10.805582 5.067549 13.111050 3.397111 10.958411 48 H 9.558839 5.880370 11.036014 3.397147 9.038852 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363948 33 H 5.678137 4.916020 6.773045 6.146148 6.979701 34 H 6.899049 6.377854 8.126442 7.687773 8.479589 35 H 6.150589 4.565757 7.074610 5.743893 6.905396 36 H 7.639324 6.260895 8.677018 7.486568 8.615080 37 H 6.509508 5.482727 7.585336 6.720893 7.682277 38 H 6.873409 5.226621 7.725617 6.299126 7.480109 39 H 8.690666 6.897226 9.565422 7.963967 9.247129 40 H 11.112740 10.182992 12.338475 11.505083 12.523708 41 H 11.112527 9.370713 12.031885 10.437433 11.729578 42 H 9.166588 8.548582 10.314480 9.767882 10.593154 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803736 8.399787 10.562395 9.268829 10.321089 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294444 3.328527 0.000000 34 H 9.846640 2.571642 1.773962 0.000000 35 H 8.141011 3.051660 4.215746 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522772 1.771593 37 H 8.980787 2.482550 4.885741 4.825137 1.768737 38 H 8.647586 4.021465 2.527252 3.475706 3.438398 39 H 10.390677 4.256082 4.486579 4.652262 3.442167 40 H 13.875083 4.513951 6.118342 4.702633 6.487324 41 H 12.865171 5.744476 6.555640 6.209521 5.500871 42 H 11.887813 4.687311 3.638431 2.544113 6.700402 43 H 6.623420 5.160312 4.587258 5.141614 5.891202 44 H 11.334377 6.845358 4.764003 5.173197 7.096412 45 H 4.572043 6.840008 5.867571 6.891167 6.631547 46 H 4.589354 5.530702 4.446601 5.899205 3.688222 47 H 2.664816 8.941155 7.651590 8.952874 8.098482 48 H 2.666825 8.004644 6.646385 8.236630 5.947169 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023009 4.583691 2.405782 0.000000 40 H 5.021535 6.209500 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214799 6.991695 4.554505 5.339772 4.212592 43 H 6.831468 5.670337 6.556953 8.231806 9.323955 44 H 7.098662 8.263757 3.744279 4.600378 6.581953 45 H 7.972310 6.748448 7.384621 9.197657 11.157179 46 H 5.406841 4.840992 4.341393 5.882832 9.420586 47 H 9.670491 8.509719 8.744785 10.619195 13.242982 48 H 7.709261 7.107716 6.403265 7.938104 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447211 0.000000 44 H 5.505682 4.152652 9.280199 0.000000 45 H 11.556809 9.167430 2.264009 10.224158 0.000000 46 H 8.351951 8.005041 4.767167 7.662306 4.279379 47 H 13.080875 11.118324 4.706558 11.477673 2.452030 48 H 10.373805 10.204423 6.322577 9.286155 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337015135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938655574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2752 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003401 -0.000002040 2 9 0.000000117 -0.000003737 -0.000001414 3 9 0.000000434 -0.000000409 -0.000001875 4 8 -0.000000018 0.000001484 0.000000483 5 7 -0.000000624 -0.000001923 0.000002577 6 7 0.000000363 0.000000235 -0.000001149 7 7 -0.000001118 -0.000000132 0.000003716 8 7 -0.000001318 -0.000002317 0.000004490 9 7 -0.000000010 0.000005594 0.000002142 10 6 0.000000072 -0.000000348 -0.000000336 11 6 0.000000537 -0.000000696 -0.000002092 12 6 -0.000000411 -0.000001984 0.000001147 13 6 0.000000187 -0.000000348 -0.000000814 14 6 0.000000936 0.000001034 -0.000003424 15 6 0.000000249 -0.000001104 -0.000001708 16 6 0.000000254 -0.000002041 -0.000001246 17 6 0.000000151 0.000001285 -0.000000602 18 6 0.000000308 -0.000000563 -0.000000821 19 6 0.000000158 -0.000002118 -0.000001700 20 6 0.000000402 0.000001316 -0.000000881 21 6 -0.000001209 -0.000003130 0.000003322 22 6 0.000000172 -0.000002477 -0.000001397 23 6 0.000000403 -0.000000355 -0.000001643 24 6 0.000000065 0.000000704 -0.000000256 25 6 -0.000001253 -0.000000767 0.000004972 26 6 0.000000065 0.000000073 -0.000000173 27 6 0.000000184 0.000002656 0.000000292 28 6 -0.000000011 0.000001336 0.000000333 29 6 0.000000193 0.000003904 0.000000998 30 6 0.000000106 0.000003258 0.000000990 31 6 -0.000000598 0.000004329 0.000001889 32 1 0.000000564 -0.000001990 -0.000002801 33 1 -0.000000539 -0.000001662 0.000001671 34 1 -0.000000403 -0.000003411 0.000000575 35 1 0.000000872 0.000002309 -0.000002757 36 1 0.000001045 0.000001343 -0.000003691 37 1 0.000001264 0.000000748 -0.000004745 38 1 -0.000000343 0.000001446 0.000001800 39 1 0.000000184 0.000002586 -0.000000038 40 1 0.000000277 -0.000003441 -0.000002110 41 1 0.000000399 0.000002609 -0.000000738 42 1 -0.000001025 -0.000004625 0.000002678 43 1 0.000000043 -0.000003444 -0.000001198 44 1 -0.000001486 0.000000309 0.000006000 45 1 0.000000037 -0.000001419 -0.000000539 46 1 0.000000189 0.000003147 0.000000176 47 1 -0.000000149 0.000000772 0.000000579 48 1 0.000000029 0.000005365 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006000 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000057 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 3.37D-11 DEPred=-2.73D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00168 0.00299 0.00364 0.00415 0.00586 Eigenvalues --- 0.00795 0.00905 0.01108 0.01507 0.01588 Eigenvalues --- 0.01829 0.01864 0.01946 0.02112 0.02121 Eigenvalues --- 0.02180 0.02184 0.02204 0.02218 0.02235 Eigenvalues --- 0.02242 0.02244 0.02255 0.02281 0.02286 Eigenvalues --- 0.02295 0.02314 0.02319 0.02332 0.02451 Eigenvalues --- 0.02546 0.02631 0.03045 0.03320 0.04054 Eigenvalues --- 0.04794 0.04937 0.05170 0.05515 0.05659 Eigenvalues --- 0.05770 0.05875 0.06085 0.06534 0.07114 Eigenvalues --- 0.07428 0.07842 0.08300 0.09267 0.12726 Eigenvalues --- 0.14702 0.15475 0.15766 0.15972 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16032 0.16106 0.16161 0.16908 0.17563 Eigenvalues --- 0.18297 0.18849 0.20574 0.21913 0.22251 Eigenvalues --- 0.22448 0.23006 0.23278 0.23842 0.23960 Eigenvalues --- 0.24598 0.24720 0.24840 0.25005 0.25170 Eigenvalues --- 0.25267 0.25739 0.26455 0.26606 0.27438 Eigenvalues --- 0.28410 0.29379 0.29925 0.30672 0.31935 Eigenvalues --- 0.32734 0.33223 0.33378 0.34653 0.34944 Eigenvalues --- 0.34993 0.35022 0.35297 0.35374 0.35885 Eigenvalues --- 0.35932 0.35960 0.36019 0.36061 0.36097 Eigenvalues --- 0.36184 0.36262 0.36448 0.36556 0.36669 Eigenvalues --- 0.37741 0.39982 0.41611 0.42476 0.42926 Eigenvalues --- 0.43481 0.44164 0.45146 0.46131 0.46747 Eigenvalues --- 0.47075 0.47326 0.47682 0.48057 0.48312 Eigenvalues --- 0.48760 0.49513 0.49972 0.52543 0.53626 Eigenvalues --- 0.54013 0.54688 0.56040 0.58565 0.61064 Eigenvalues --- 0.65484 0.68799 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.76234092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50641 0.49359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 -0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.330783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597331 2.605477 2 9 0 -3.552193 -0.914078 1.745987 3 9 0 -6.931273 -0.946163 -1.482586 4 8 0 -0.781811 0.289165 -1.229428 5 7 0 -2.155323 1.985559 0.792027 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943808 2.720315 -0.320347 8 7 0 -3.759605 3.467978 0.783464 9 7 0 8.629794 0.828584 -1.738316 10 6 0 -1.498919 -0.196725 -0.124171 11 6 0 -0.868846 -1.561535 0.269909 12 6 0 -1.356860 0.807934 1.038786 13 6 0 -2.968061 -0.400398 -0.484617 14 6 0 -0.773309 -2.487955 -0.938977 15 6 0 0.484338 -1.383576 0.891253 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410411 -0.241553 -1.794936 18 6 0 2.646539 -0.947037 1.074618 19 6 0 -5.262377 -0.941251 0.156316 20 6 0 -4.740099 -0.422366 -2.148877 21 6 0 -3.247930 2.435172 1.424822 22 6 0 2.385732 -1.203370 2.393209 23 6 0 -5.644073 -0.769088 -1.162303 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930772 3.596649 -0.276160 26 6 0 5.115887 -0.571103 1.249848 27 6 0 4.002987 -0.207976 -0.854855 28 6 0 6.321954 -0.210271 0.681422 29 6 0 5.204962 0.153683 -1.433397 30 6 0 6.373604 0.155443 -0.667374 31 6 0 7.618517 0.527045 -1.258891 32 1 0 -1.530340 -1.997881 1.019781 33 1 0 -0.309783 1.097452 1.110585 34 1 0 -1.677498 0.381433 1.984435 35 1 0 -0.088054 -2.064648 -1.668710 36 1 0 -1.750479 -2.615728 -1.401886 37 1 0 -0.402017 -3.464961 -0.634794 38 1 0 -1.000096 1.231858 -1.316843 39 1 0 -2.680050 0.024163 -2.544450 40 1 0 -5.973703 -1.208749 0.922032 41 1 0 -5.077583 -0.298351 -3.166825 42 1 0 -3.619613 1.987751 2.331479 43 1 0 3.059520 -1.180713 3.232075 44 1 0 -3.047987 4.353597 -1.033121 45 1 0 5.093743 -0.861473 2.290913 46 1 0 3.092475 -0.211826 -1.435475 47 1 0 7.227143 -0.212517 1.271151 48 1 0 5.247029 0.436388 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946632 3.356961 6.048021 2.974990 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828730 7 N 5.862491 4.479449 6.298307 2.843792 1.349808 8 N 7.011579 4.491313 5.888896 4.798316 2.184344 9 N 9.333277 12.789764 15.664032 9.440776 11.138221 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383417 3.809134 12 C 3.550789 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235070 9.913312 4.311660 5.633636 19 C 6.509653 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378343 5.783896 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038303 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055692 5.099748 6.617435 25 C 6.978957 4.982159 6.172245 4.057857 2.082776 26 C 4.700954 8.689039 12.358840 6.455209 7.721180 27 C 4.959418 8.021453 10.977113 4.825117 6.741558 28 C 6.071266 9.956275 13.448884 7.373213 8.757746 29 C 6.274978 9.377439 12.186069 5.991779 7.904560 30 C 6.752637 10.270815 13.375270 7.178701 8.844307 31 C 8.176438 11.657225 14.625894 8.403748 10.092645 32 H 2.792563 2.406220 6.044669 3.293906 4.038597 33 H 3.253358 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936518 2.492931 5.170396 36 H 4.823346 4.006356 5.443765 3.066996 5.113608 37 H 3.908462 4.700929 7.049416 3.819856 5.900684 38 H 5.137428 4.527601 6.320609 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586984 4.748930 5.424791 42 H 5.645771 2.961074 5.841406 4.859874 2.124632 43 H 2.445002 6.781910 11.049840 6.068063 6.570670 44 H 7.934116 5.977129 6.585543 4.657649 3.120195 45 H 4.433387 8.663251 12.603470 6.945424 7.931028 46 H 4.880079 7.400438 10.050721 3.911974 6.109800 47 H 6.772713 10.812573 14.442369 8.405232 9.648407 48 H 7.094057 9.852400 12.296669 6.157996 8.238357 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000052 2.252669 0.000000 9 N 7.584627 10.834682 12.915997 0.000000 10 C 3.194208 2.957285 4.400517 10.307645 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547402 2.418461 3.593634 10.365616 1.543370 13 C 4.628595 3.288607 4.147157 11.729979 1.526363 14 C 2.979504 5.373904 6.881708 10.002835 2.537746 15 C 1.293521 4.919938 6.446724 8.840629 2.524482 16 C 5.496477 4.074241 4.236193 12.846161 2.558862 17 C 5.429852 3.619116 4.531081 12.087801 2.539147 18 C 1.374995 6.038765 7.785616 6.845785 4.380055 19 C 6.819449 4.964592 4.700313 14.132033 3.846636 20 C 6.765006 4.586852 4.969383 13.434563 3.828263 21 C 6.053843 2.197193 1.319030 12.396245 3.519275 22 C 2.308005 6.442330 7.885299 7.758006 4.737198 23 C 7.341409 5.155268 5.028912 14.374548 4.311337 24 C 2.445362 6.791878 8.700614 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976927 4.057461 26 C 3.731034 7.945958 9.762482 4.820352 6.766369 27 C 2.813730 6.650185 8.743830 4.823100 5.550225 28 C 4.860383 8.826930 10.732090 3.501497 7.862265 29 C 4.194768 7.676678 9.811344 3.503989 6.839508 30 C 5.050894 8.710817 10.759170 2.586587 7.899095 31 C 6.443941 9.855423 11.928200 1.159075 9.216240 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977122 2.711326 4.198533 9.386403 2.147920 34 H 3.942469 3.294437 3.912067 10.968094 2.193713 35 H 2.716932 5.306390 7.078375 9.185668 2.804510 36 H 4.009533 5.447977 6.769329 10.941962 2.747256 37 H 3.226815 6.382291 7.832656 10.061108 3.485010 38 H 3.768409 2.024624 4.126307 9.647541 1.926691 39 H 5.185098 3.571823 4.909207 11.367036 2.702149 40 H 7.561204 5.763775 5.176215 14.983000 4.705574 41 H 7.497357 5.199550 5.614898 13.827610 4.698394 42 H 6.355825 3.221359 2.146397 12.959741 3.911457 43 H 3.346880 7.271246 8.608513 7.731107 5.745606 44 H 7.216740 2.096394 2.142592 12.218576 4.891956 45 H 4.091828 8.317152 9.969871 5.620910 7.052497 46 H 2.428334 5.933390 8.087994 5.642345 4.775002 47 H 5.825005 9.759135 11.597091 3.479686 8.836930 48 H 4.821952 7.846560 10.046387 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568374 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501135 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489713 6.150486 26 C 6.144775 6.621386 8.269688 6.568707 4.715925 27 C 5.179959 5.774593 6.983525 5.293240 4.100222 28 C 7.328223 7.754266 9.364837 7.626027 5.958055 29 C 6.537152 7.042531 8.246545 6.554573 5.481920 30 C 7.501972 7.943350 9.359971 7.624938 6.283418 31 C 8.873259 9.269068 10.655294 8.922742 7.692210 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714524 1.085801 2.893619 4.194911 2.997305 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688819 3.745827 3.730915 39 H 3.703446 3.899321 2.122760 3.538918 4.878436 40 H 5.158420 5.039432 3.415549 5.669552 6.460481 41 H 5.578552 5.723181 3.413902 5.318312 6.969984 42 H 4.941075 2.860607 3.749423 6.231313 5.502955 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210399 7.006832 45 H 6.334588 6.779751 8.538668 6.892019 4.845436 46 H 4.519083 5.192155 6.137572 4.513487 3.686331 47 H 8.268456 8.647568 10.346991 8.606365 6.854277 48 H 6.995147 7.489898 8.494172 6.867074 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190237 6.804906 4.131263 4.812838 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521424 4.155542 7.319569 5.120152 4.788864 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057455 7.472841 2.471646 9.349179 8.840929 28 C 10.267254 10.042522 3.769098 11.619242 11.420359 29 C 9.370694 8.632009 3.747967 10.643836 9.987391 30 C 10.402825 9.856772 4.259227 11.716538 11.226892 31 C 11.743523 11.068665 5.686718 13.041325 12.426941 32 H 2.760640 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204134 4.614097 4.235903 5.206716 35 H 4.580975 3.791789 4.031488 5.600568 4.956730 36 H 3.415813 2.923452 5.315202 4.191097 3.782415 37 H 4.580931 4.559246 4.307635 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005960 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694769 7.032591 4.001132 5.209390 43 H 7.531524 8.246991 2.209022 8.875337 9.505988 44 H 5.390811 4.671949 8.060206 5.861202 5.188253 45 H 9.207637 9.455110 2.734136 10.574124 10.798565 46 H 7.291304 6.512882 2.653293 8.536359 7.867814 47 H 11.198417 11.070650 4.643283 12.560335 12.448113 48 H 9.705402 8.710559 4.612886 10.921135 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847647 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216025 8.073948 0.000000 26 C 8.889418 3.026679 11.028800 1.398222 9.189537 27 C 8.047295 3.762479 9.668255 1.398191 7.930138 28 C 9.956590 4.405713 12.120124 2.416766 10.050997 29 C 9.210102 4.942931 10.891582 2.416757 8.909735 30 C 10.106847 5.207367 12.063344 2.792941 9.928059 31 C 11.354424 6.611673 13.326125 4.220452 11.030673 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768913 6.091358 4.607976 3.877968 34 H 2.645235 4.380472 5.192242 5.889965 4.125361 35 H 6.308972 4.833281 5.727501 4.808717 6.486179 36 H 5.978647 5.788414 4.315965 6.336009 6.422926 37 H 6.866790 4.696290 5.918205 5.337370 7.509298 38 H 3.743988 5.581994 5.059070 5.562383 3.225332 39 H 4.678735 7.179795 3.365265 7.308236 4.239181 40 H 4.578295 8.487906 2.155553 9.943324 5.812654 41 H 5.648273 9.350621 2.135559 9.735985 5.304316 42 H 1.077201 6.800826 4.889285 8.190619 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427010 44 H 3.124390 8.493817 5.744410 8.685439 1.076893 45 H 9.011187 2.731425 11.279802 2.155349 9.531923 46 H 7.442354 4.017645 8.758564 2.137561 7.219973 47 H 10.805602 5.067550 13.111052 3.397110 10.958429 48 H 9.558809 5.880368 11.036004 3.397147 9.038813 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678148 4.916003 6.773053 6.146133 6.979697 34 H 6.899060 6.377843 8.126449 7.687763 8.479587 35 H 6.150582 4.565765 7.074605 5.743900 6.905396 36 H 7.639318 6.260902 8.677014 7.486574 8.615081 37 H 6.509498 5.482740 7.585329 6.720905 7.682279 38 H 6.873415 5.226605 7.725621 6.299110 7.480102 39 H 8.690666 6.897217 9.565421 7.963958 9.247123 40 H 11.112744 10.182987 12.338477 11.505078 12.523706 41 H 11.112526 9.370706 12.031882 10.437425 11.729572 42 H 9.166604 8.548566 10.314492 9.767867 10.593151 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803748 8.399760 10.562402 9.268801 10.321078 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294439 3.328527 0.000000 34 H 9.846637 2.571643 1.773962 0.000000 35 H 8.141011 3.051660 4.215746 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522772 1.771593 37 H 8.980789 2.482550 4.885741 4.825138 1.768737 38 H 8.647579 4.021465 2.527252 3.475706 3.438398 39 H 10.390671 4.256082 4.486579 4.652262 3.442164 40 H 13.875081 4.513952 6.118342 4.702633 6.487324 41 H 12.865164 5.744476 6.555640 6.209522 5.500868 42 H 11.887809 4.687310 3.638433 2.544113 6.700399 43 H 6.623419 5.160312 4.587260 5.141619 5.891201 44 H 11.334363 6.845358 4.764002 5.173198 7.096410 45 H 4.572043 6.840005 5.867593 6.891186 6.631535 46 H 4.589354 5.530704 4.446571 5.899185 3.688240 47 H 2.664815 8.941153 7.651604 8.952887 8.098474 48 H 2.666825 8.004646 6.646361 8.236614 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783617 0.000000 39 H 3.023008 4.583689 2.405782 0.000000 40 H 5.021534 6.209500 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283760 42 H 6.214796 6.991693 4.554503 5.339769 4.212587 43 H 6.831468 5.670336 6.556953 8.231806 9.323959 44 H 7.098662 8.263756 3.744277 4.600379 6.581954 45 H 7.972299 6.748429 7.384634 9.197659 11.157186 46 H 5.406855 4.841017 4.341364 5.882819 9.420578 47 H 9.670483 8.509706 8.744793 10.619195 13.242987 48 H 7.709272 7.107735 6.403241 7.938091 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505685 4.152652 9.280201 0.000000 45 H 11.556811 9.167459 2.264015 10.224184 0.000000 46 H 8.351940 8.005012 4.767164 7.662262 4.279378 47 H 13.080874 11.118345 4.706560 11.477690 2.452030 48 H 10.373793 10.204396 6.322575 9.286111 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338801949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940442358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003410 -0.000001975 2 9 0.000000094 -0.000003719 -0.000001569 3 9 0.000000465 -0.000000401 -0.000001891 4 8 -0.000000016 0.000001425 0.000000486 5 7 -0.000000981 -0.000001931 0.000002805 6 7 0.000000225 0.000000197 -0.000001168 7 7 -0.000000902 -0.000000316 0.000003835 8 7 -0.000001366 -0.000002548 0.000004732 9 7 -0.000000222 0.000005526 0.000002245 10 6 0.000000030 -0.000000345 -0.000000280 11 6 0.000000450 -0.000000689 -0.000002084 12 6 -0.000000441 -0.000001913 0.000001142 13 6 0.000000091 -0.000000421 -0.000000565 14 6 0.000000945 0.000001002 -0.000003418 15 6 0.000000470 -0.000001058 -0.000001803 16 6 0.000000149 -0.000002055 -0.000001346 17 6 0.000000260 0.000001297 -0.000000528 18 6 0.000000118 -0.000000583 -0.000000929 19 6 0.000000389 -0.000002090 -0.000001695 20 6 0.000000307 0.000001322 -0.000000958 21 6 -0.000000953 -0.000003186 0.000003225 22 6 0.000000118 -0.000002515 -0.000001225 23 6 0.000000302 -0.000000423 -0.000001402 24 6 0.000000128 0.000000724 -0.000000227 25 6 -0.000001355 -0.000000552 0.000004831 26 6 0.000000098 0.000000074 -0.000000062 27 6 0.000000111 0.000002656 0.000000162 28 6 -0.000000037 0.000001311 0.000000558 29 6 0.000000027 0.000003859 0.000000882 30 6 -0.000000043 0.000003227 0.000001023 31 6 0.000000026 0.000004503 0.000001592 32 1 0.000000585 -0.000001960 -0.000002823 33 1 -0.000000557 -0.000001667 0.000001668 34 1 -0.000000360 -0.000003385 0.000000478 35 1 0.000000878 0.000002311 -0.000002756 36 1 0.000001052 0.000001339 -0.000003690 37 1 0.000001262 0.000000754 -0.000004753 38 1 -0.000000334 0.000001513 0.000001770 39 1 0.000000231 0.000002626 -0.000000108 40 1 0.000000317 -0.000003432 -0.000002175 41 1 0.000000377 0.000002632 -0.000000821 42 1 -0.000000963 -0.000004531 0.000002502 43 1 0.000000073 -0.000003439 -0.000001167 44 1 -0.000001496 0.000000389 0.000005916 45 1 0.000000024 -0.000001373 -0.000000519 46 1 0.000000187 0.000003101 0.000000178 47 1 -0.000000090 0.000000818 0.000000615 48 1 0.000000053 0.000005336 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000036 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= -2.64D-11 DEPred=-1.33D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00123 0.00227 0.00375 0.00451 0.00595 Eigenvalues --- 0.00796 0.00920 0.01131 0.01487 0.01588 Eigenvalues --- 0.01834 0.01871 0.01947 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02221 0.02234 Eigenvalues --- 0.02243 0.02245 0.02255 0.02281 0.02292 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02439 Eigenvalues --- 0.02544 0.02628 0.03080 0.03377 0.04071 Eigenvalues --- 0.04851 0.05093 0.05173 0.05506 0.05666 Eigenvalues --- 0.05772 0.05923 0.06115 0.06573 0.07126 Eigenvalues --- 0.07476 0.07855 0.08305 0.09314 0.12741 Eigenvalues --- 0.14804 0.15514 0.15751 0.15973 0.15990 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16018 Eigenvalues --- 0.16035 0.16106 0.16164 0.16919 0.17562 Eigenvalues --- 0.18302 0.18882 0.20929 0.21923 0.22279 Eigenvalues --- 0.22439 0.23159 0.23257 0.23844 0.23983 Eigenvalues --- 0.24674 0.24731 0.24845 0.25004 0.25182 Eigenvalues --- 0.25273 0.25741 0.26443 0.26732 0.27447 Eigenvalues --- 0.28441 0.29292 0.29955 0.30894 0.32010 Eigenvalues --- 0.32778 0.33278 0.33414 0.34724 0.34947 Eigenvalues --- 0.34996 0.35022 0.35298 0.35429 0.35890 Eigenvalues --- 0.35932 0.35960 0.36026 0.36065 0.36103 Eigenvalues --- 0.36180 0.36252 0.36463 0.36556 0.36714 Eigenvalues --- 0.37882 0.39969 0.41515 0.42442 0.42928 Eigenvalues --- 0.43463 0.44199 0.45218 0.46113 0.46738 Eigenvalues --- 0.47084 0.47387 0.47761 0.48057 0.48308 Eigenvalues --- 0.48833 0.49533 0.49928 0.52569 0.53489 Eigenvalues --- 0.53976 0.54795 0.56198 0.58715 0.61067 Eigenvalues --- 0.65479 0.68774 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.06847520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62478 0.37522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 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-3.13539 -0.00000 -0.00000 0.00000 0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00411 0.00000 -0.00000 0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D87 3.13944 0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 -0.00001 -0.00000 -0.00001 -3.03077 D90 0.11122 -0.00000 -0.00001 -0.00000 -0.00001 0.11121 D91 0.11733 -0.00000 -0.00001 -0.00000 -0.00001 0.11732 D92 -3.02387 -0.00000 -0.00001 -0.00000 -0.00001 -3.02389 D93 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 -0.00000 0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.842326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597336 2.605473 2 9 0 -3.552191 -0.914078 1.745987 3 9 0 -6.931275 -0.946160 -1.482581 4 8 0 -0.781812 0.289164 -1.229432 5 7 0 -2.155321 1.985558 0.792027 6 7 0 1.555544 -1.055266 0.244779 7 7 0 -1.943809 2.720314 -0.320348 8 7 0 -3.759601 3.467980 0.783471 9 7 0 8.629795 0.828587 -1.738311 10 6 0 -1.498919 -0.196725 -0.124174 11 6 0 -0.868846 -1.561536 0.269905 12 6 0 -1.356858 0.807933 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487955 -0.938981 15 6 0 0.484338 -1.383578 0.891250 16 6 0 -3.928508 -0.752145 0.455810 17 6 0 -3.410413 -0.241552 -1.794936 18 6 0 2.646538 -0.947039 1.074617 19 6 0 -5.262377 -0.941249 0.156318 20 6 0 -4.740102 -0.422364 -2.148876 21 6 0 -3.247925 2.435172 1.424826 22 6 0 2.385730 -1.203374 2.393207 23 6 0 -5.644075 -0.769085 -1.162300 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930772 3.596650 -0.276157 26 6 0 5.115884 -0.571092 1.249852 27 6 0 4.002990 -0.207987 -0.854858 28 6 0 6.321951 -0.210259 0.681427 29 6 0 5.204965 0.153673 -1.433398 30 6 0 6.373604 0.155444 -0.667372 31 6 0 7.618518 0.527048 -1.258887 32 1 0 -1.530341 -1.997882 1.019777 33 1 0 -0.309780 1.097451 1.110581 34 1 0 -1.677494 0.381431 1.984433 35 1 0 -0.088054 -2.064648 -1.668713 36 1 0 -1.750480 -2.615727 -1.401890 37 1 0 -0.402019 -3.464962 -0.634799 38 1 0 -1.000097 1.231857 -1.316846 39 1 0 -2.680053 0.024163 -2.544451 40 1 0 -5.973702 -1.208746 0.922035 41 1 0 -5.077587 -0.298349 -3.166823 42 1 0 -3.619605 1.987752 2.331485 43 1 0 3.059518 -1.180719 3.232074 44 1 0 -3.047989 4.353597 -1.033117 45 1 0 5.093738 -0.861452 2.290919 46 1 0 3.092480 -0.211846 -1.435481 47 1 0 7.227138 -0.212496 1.271160 48 1 0 5.247034 0.436370 -2.475357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946632 3.356959 6.048020 2.974991 0.000000 6 N 2.557928 5.325648 8.661512 3.073114 4.828728 7 N 5.862492 4.479446 6.298304 2.843793 1.349808 8 N 7.011577 4.491312 5.888899 4.798319 2.184344 9 N 9.333277 12.789761 15.664036 9.440778 11.138218 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550789 2.878358 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235067 9.913312 4.311662 5.633634 19 C 6.509650 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788287 3.378343 5.783899 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038305 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055692 5.099750 6.617432 25 C 6.978957 4.982157 6.172245 4.057859 2.082776 26 C 4.700953 8.689035 12.358840 6.455208 7.721171 27 C 4.959418 8.021454 10.977116 4.825121 6.741562 28 C 6.071266 9.956271 13.448884 7.373212 8.757738 29 C 6.274979 9.377439 12.186073 5.991783 7.904563 30 C 6.752637 10.270812 13.375272 7.178703 8.844304 31 C 8.176438 11.657223 14.625897 8.403749 10.092642 32 H 2.792563 2.406220 6.044668 3.293906 4.038597 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433110 3.337617 2.055085 35 H 4.377383 4.998423 6.936522 2.492931 5.170397 36 H 4.823346 4.006358 5.443767 3.066994 5.113609 37 H 3.908462 4.700929 7.049417 3.819856 5.900684 38 H 5.137430 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925841 2.574770 2.601552 5.816207 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961076 5.841413 4.859876 2.124632 43 H 2.445002 6.781906 11.049839 6.068065 6.570668 44 H 7.934117 5.977127 6.585541 4.657651 3.120195 45 H 4.433386 8.663244 12.603468 6.945421 7.931015 46 H 4.880080 7.400441 10.050726 3.911982 6.109810 47 H 6.772713 10.812567 14.442369 8.405231 9.648396 48 H 7.094058 9.852402 12.296675 6.158002 8.238364 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834682 12.915993 0.000000 10 C 3.194208 2.957284 4.400519 10.307645 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547399 2.418461 3.593634 10.365612 1.543370 13 C 4.628595 3.288605 4.147159 11.729980 1.526363 14 C 2.979505 5.373904 6.881710 10.002838 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496476 4.074239 4.236194 12.846161 2.558862 17 C 5.429853 3.619114 4.531085 12.087804 2.539147 18 C 1.374995 6.038766 7.785613 6.845785 4.380055 19 C 6.819449 4.964589 4.700314 14.132034 3.846636 20 C 6.765007 4.586850 4.969387 13.434567 3.828263 21 C 6.053841 2.197193 1.319030 12.396240 3.519276 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341410 5.155265 5.028915 14.374551 4.311337 24 C 2.445362 6.791878 8.700611 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976926 4.057462 26 C 3.731034 7.945952 9.762471 4.820351 6.766367 27 C 2.813729 6.650193 8.743835 4.823100 5.550227 28 C 4.860383 8.826925 10.732080 3.501497 7.862263 29 C 4.194768 7.676685 9.811349 3.503989 6.839510 30 C 5.050894 8.710818 10.759167 2.586587 7.899095 31 C 6.443941 9.855423 11.928197 1.159075 9.216240 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977119 2.711327 4.198532 9.386398 2.147920 34 H 3.942465 3.294437 3.912067 10.968088 2.193712 35 H 2.716933 5.306391 7.078378 9.185671 2.804510 36 H 4.009533 5.447976 6.769332 10.941964 2.747255 37 H 3.226817 6.382291 7.832658 10.061111 3.485010 38 H 3.768410 2.024625 4.126310 9.647542 1.926691 39 H 5.185099 3.571823 4.909211 11.367040 2.702149 40 H 7.561203 5.763772 5.176216 14.983000 4.705574 41 H 7.497359 5.199549 5.614903 13.827615 4.698394 42 H 6.355822 3.221359 2.146397 12.959733 3.911459 43 H 3.346880 7.271247 8.608509 7.731107 5.745606 44 H 7.216741 2.096394 2.142592 12.218577 4.891956 45 H 4.091829 8.317141 9.969854 5.620910 7.052493 46 H 2.428333 5.933404 8.088007 5.642346 4.775007 47 H 5.825006 9.759126 11.597075 3.479686 8.836926 48 H 4.821951 7.846572 10.046396 3.484270 7.171942 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479009 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371314 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872752 5.810380 20 C 4.704768 4.808445 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429979 5.995706 5.366315 22 C 3.902430 4.459460 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501131 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621378 8.269686 6.568711 4.715925 27 C 5.179959 5.774594 6.983528 5.293239 4.100222 28 C 7.328224 7.754258 9.364836 7.626031 5.958056 29 C 6.537153 7.042532 8.246547 6.554572 5.481920 30 C 7.501972 7.943346 9.359972 7.624940 6.283418 31 C 8.873260 9.269065 10.655295 8.922744 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730917 39 H 3.703446 3.899322 2.122760 3.538918 4.878437 40 H 5.158419 5.039432 3.415549 5.669554 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749427 6.231316 5.502953 43 H 4.934725 5.316919 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334589 6.779740 8.538665 6.892025 4.845436 46 H 4.519083 5.192161 6.137578 4.513482 3.686331 47 H 8.268457 8.647558 10.346988 8.606370 6.854277 48 H 6.995147 7.489902 8.494176 6.867072 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190241 6.804902 4.131265 4.812842 22 C 6.620175 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870658 7.705522 1.466535 9.215922 9.074608 25 C 4.521423 4.155543 7.319568 5.120150 4.788864 26 C 9.080986 9.059640 2.503940 10.442277 10.426598 27 C 8.057457 7.472845 2.471646 9.349181 8.840933 28 C 10.267251 10.042523 3.769098 11.619240 11.420360 29 C 9.370696 8.632013 3.747967 10.643839 9.987396 30 C 10.402825 9.856774 4.259227 11.716538 11.226895 31 C 11.743523 11.068668 5.686718 13.041325 12.426944 32 H 2.760639 3.813394 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594586 5.440141 5.706281 34 H 2.947668 4.204134 4.614092 4.235903 5.206716 35 H 4.580977 3.791792 4.031489 5.600570 4.956733 36 H 3.415816 2.923452 5.315202 4.191099 3.782416 37 H 4.580931 4.559247 4.307637 5.533361 5.510789 38 H 3.956534 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334758 4.694774 7.032585 4.001137 5.209396 43 H 7.531522 8.246992 2.209022 8.875334 9.505987 44 H 5.390809 4.671950 8.060206 5.861200 5.188253 45 H 9.207632 9.455108 2.734137 10.574120 10.798564 46 H 7.291308 6.512888 2.653293 8.536363 7.867820 47 H 11.198413 11.070650 4.643283 12.560332 12.448113 48 H 9.705405 8.710565 4.612886 10.921139 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764664 8.792498 0.000000 24 C 7.847642 2.534264 9.728020 0.000000 25 C 2.083977 7.644013 5.216024 8.073947 0.000000 26 C 8.889406 3.026679 11.028799 1.398222 9.189529 27 C 8.047298 3.762480 9.668258 1.398191 7.930145 28 C 9.956579 4.405712 12.120124 2.416766 10.050990 29 C 9.210104 4.942932 10.891586 2.416757 8.909742 30 C 10.106842 5.207367 12.063346 2.792941 9.928059 31 C 11.354419 6.611673 13.326127 4.220453 11.030672 32 H 4.771387 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768913 6.091358 4.607972 3.877968 34 H 2.645235 4.380467 5.192243 5.889959 4.125361 35 H 6.308974 4.833281 5.727504 4.808718 6.486182 36 H 5.978650 5.788415 4.315967 6.336010 6.422927 37 H 6.866791 4.696291 5.918206 5.337373 7.509299 38 H 3.743990 5.581996 5.059070 5.562384 3.225335 39 H 4.678739 7.179796 3.365265 7.308239 4.239184 40 H 4.578297 8.487903 2.155553 9.943322 5.812651 41 H 5.648278 9.350621 2.135559 9.735987 5.304317 42 H 1.077201 6.800819 4.889291 8.190612 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427010 44 H 3.124390 8.493818 5.744408 8.685440 1.076893 45 H 9.011170 2.731424 11.279800 2.155349 9.531910 46 H 7.442364 4.017646 8.758569 2.137561 7.219988 47 H 10.805586 5.067550 13.111051 3.397110 10.958417 48 H 9.558816 5.880369 11.036009 3.397147 9.038825 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110297 8.060308 7.484090 8.363948 33 H 5.678139 4.916004 6.773044 6.146133 6.979693 34 H 6.899050 6.377843 8.126440 7.687761 8.479582 35 H 6.150586 4.565763 7.074608 5.743899 6.905398 36 H 7.639321 6.260900 8.677017 7.486573 8.615082 37 H 6.509505 5.482738 7.585335 6.720904 7.682282 38 H 6.873412 5.226611 7.725619 6.299115 7.480104 39 H 8.690667 6.897222 9.565423 7.963963 9.247127 40 H 11.112740 10.182988 12.338475 11.505079 12.523705 41 H 11.112527 9.370711 12.031885 10.437430 11.729576 42 H 9.166590 8.548567 10.314478 9.767866 10.593144 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803741 8.399769 10.562397 9.268810 10.321079 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294435 3.328528 0.000000 34 H 9.846632 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215745 4.674943 0.000000 36 H 9.883097 2.508917 4.709120 4.522772 1.771593 37 H 8.980793 2.482550 4.885741 4.825137 1.768737 38 H 8.647580 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256081 4.486579 4.652263 3.442166 40 H 13.875080 4.513951 6.118342 4.702633 6.487326 41 H 12.865169 5.744474 6.555640 6.209522 5.500871 42 H 11.887802 4.687311 3.638431 2.544113 6.700402 43 H 6.623419 5.160312 4.587260 5.141614 5.891202 44 H 11.334365 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840007 5.867581 6.891173 6.631541 46 H 4.589354 5.530704 4.446578 5.899189 3.688234 47 H 2.664815 8.941154 7.651593 8.952875 8.098479 48 H 2.666825 8.004646 6.646364 8.236615 5.947179 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023007 4.583689 2.405782 0.000000 40 H 5.021537 6.209501 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731793 2.497905 4.283761 42 H 6.214800 6.991694 4.554505 5.339774 4.212591 43 H 6.831468 5.670336 6.556956 8.231807 9.323955 44 H 7.098662 8.263757 3.744279 4.600381 6.581951 45 H 7.972304 6.748439 7.384628 9.197659 11.157181 46 H 5.406851 4.841010 4.341375 5.882826 9.420581 47 H 9.670488 8.509715 8.744788 10.619196 13.242983 48 H 7.709269 7.107731 6.403249 7.938098 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.389270 7.447211 0.000000 44 H 5.505685 4.152652 9.280202 0.000000 45 H 11.556811 9.167439 2.264012 10.224171 0.000000 46 H 8.351947 8.005019 4.767166 7.662279 4.279379 47 H 13.080876 11.118327 4.706559 11.477680 2.452030 48 H 10.373801 10.204401 6.322576 9.286126 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338566385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940206820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3166 2872. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003394 -0.000001997 2 9 0.000000077 -0.000003693 -0.000001676 3 9 0.000000442 -0.000000404 -0.000001910 4 8 0.000000006 0.000001413 0.000000461 5 7 -0.000001173 -0.000001848 0.000003048 6 7 0.000000180 0.000000175 -0.000001172 7 7 -0.000000722 -0.000000420 0.000003779 8 7 -0.000001354 -0.000002682 0.000004864 9 7 -0.000000275 0.000005485 0.000002245 10 6 -0.000000003 -0.000000378 -0.000000218 11 6 0.000000453 -0.000000714 -0.000002098 12 6 -0.000000475 -0.000001887 0.000001133 13 6 0.000000061 -0.000000449 -0.000000523 14 6 0.000000956 0.000001026 -0.000003409 15 6 0.000000543 -0.000001025 -0.000001801 16 6 0.000000105 -0.000002069 -0.000001294 17 6 0.000000360 0.000001313 -0.000000455 18 6 0.000000005 -0.000000583 -0.000001027 19 6 0.000000471 -0.000002077 -0.000001707 20 6 0.000000218 0.000001312 -0.000001015 21 6 -0.000000881 -0.000003221 0.000003064 22 6 0.000000100 -0.000002544 -0.000001100 23 6 0.000000316 -0.000000446 -0.000001272 24 6 0.000000158 0.000000735 -0.000000262 25 6 -0.000001468 -0.000000445 0.000004828 26 6 0.000000225 0.000000078 -0.000000034 27 6 0.000000146 0.000002699 0.000000083 28 6 -0.000000011 0.000001339 0.000000350 29 6 0.000000207 0.000003891 0.000000994 30 6 -0.000000055 0.000003216 0.000000992 31 6 -0.000000091 0.000004508 0.000001692 32 1 0.000000594 -0.000001966 -0.000002826 33 1 -0.000000533 -0.000001682 0.000001659 34 1 -0.000000360 -0.000003359 0.000000460 35 1 0.000000870 0.000002309 -0.000002751 36 1 0.000001040 0.000001338 -0.000003698 37 1 0.000001262 0.000000754 -0.000004755 38 1 -0.000000346 0.000001528 0.000001761 39 1 0.000000257 0.000002636 -0.000000153 40 1 0.000000333 -0.000003425 -0.000002209 41 1 0.000000378 0.000002636 -0.000000845 42 1 -0.000000936 -0.000004485 0.000002410 43 1 0.000000095 -0.000003438 -0.000001151 44 1 -0.000001488 0.000000409 0.000005894 45 1 0.000000011 -0.000001419 -0.000000506 46 1 0.000000144 0.000003122 0.000000198 47 1 -0.000000120 0.000000781 0.000000600 48 1 0.000000030 0.000005348 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 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 20 21 63 DE= 3.27D-11 DEPred=-3.84D-12 R=-8.52D+00 Trust test=-8.52D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00160 0.00226 0.00369 0.00431 0.00585 Eigenvalues --- 0.00790 0.00918 0.01098 0.01510 0.01592 Eigenvalues --- 0.01834 0.01869 0.01945 0.02112 0.02121 Eigenvalues --- 0.02180 0.02184 0.02206 0.02221 0.02237 Eigenvalues --- 0.02243 0.02244 0.02255 0.02281 0.02286 Eigenvalues --- 0.02293 0.02314 0.02319 0.02331 0.02444 Eigenvalues --- 0.02545 0.02664 0.03048 0.03329 0.04066 Eigenvalues --- 0.04846 0.04996 0.05166 0.05508 0.05664 Eigenvalues --- 0.05772 0.05915 0.06073 0.06516 0.07154 Eigenvalues --- 0.07457 0.07846 0.08313 0.09293 0.12748 Eigenvalues --- 0.14871 0.15498 0.15752 0.15972 0.15993 Eigenvalues --- 0.16000 0.16003 0.16009 0.16014 0.16020 Eigenvalues --- 0.16047 0.16109 0.16170 0.16944 0.17614 Eigenvalues --- 0.18305 0.18886 0.20670 0.21926 0.22278 Eigenvalues --- 0.22462 0.23066 0.23294 0.23867 0.23988 Eigenvalues --- 0.24678 0.24726 0.24821 0.25015 0.25187 Eigenvalues --- 0.25278 0.25740 0.26472 0.26642 0.27453 Eigenvalues --- 0.28462 0.29411 0.29943 0.30784 0.31969 Eigenvalues --- 0.32813 0.33279 0.33369 0.34651 0.34944 Eigenvalues --- 0.34993 0.35022 0.35298 0.35388 0.35888 Eigenvalues --- 0.35932 0.35962 0.36031 0.36063 0.36101 Eigenvalues --- 0.36175 0.36268 0.36502 0.36562 0.36682 Eigenvalues --- 0.37865 0.39985 0.41577 0.42518 0.42934 Eigenvalues --- 0.43521 0.44247 0.45300 0.46100 0.46513 Eigenvalues --- 0.47016 0.47352 0.47726 0.48064 0.48316 Eigenvalues --- 0.48929 0.49533 0.49958 0.52545 0.53287 Eigenvalues --- 0.53966 0.54968 0.56294 0.58631 0.61053 Eigenvalues --- 0.65603 0.68633 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.84800687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60413646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 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-0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.935901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733187 -1.597310 2.605487 2 9 0 -3.552199 -0.914075 1.745987 3 9 0 -6.931265 -0.946179 -1.482600 4 8 0 -0.781809 0.289171 -1.229420 5 7 0 -2.155334 1.985563 0.792028 6 7 0 1.555547 -1.055260 0.244787 7 7 0 -1.943810 2.720324 -0.320342 8 7 0 -3.759624 3.467973 0.783451 9 7 0 8.629796 0.828566 -1.738330 10 6 0 -1.498919 -0.196720 -0.124164 11 6 0 -0.868844 -1.561528 0.269920 12 6 0 -1.356868 0.807941 1.038792 13 6 0 -2.968060 -0.400398 -0.484617 14 6 0 -0.773307 -2.487952 -0.938963 15 6 0 0.484341 -1.383565 0.891262 16 6 0 -3.928509 -0.752147 0.455807 17 6 0 -3.410405 -0.241556 -1.794937 18 6 0 2.646542 -0.947031 1.074622 19 6 0 -5.262376 -0.941257 0.156308 20 6 0 -4.740091 -0.422374 -2.148883 21 6 0 -3.247951 2.435167 1.424811 22 6 0 2.385736 -1.203355 2.393215 23 6 0 -5.644068 -0.769098 -1.162312 24 6 0 3.940033 -0.573322 0.493290 25 6 0 -2.930780 3.596652 -0.276163 26 6 0 5.115898 -0.571139 1.249836 27 6 0 4.002983 -0.207944 -0.854848 28 6 0 6.321964 -0.210312 0.681407 29 6 0 5.204957 0.153711 -1.433392 30 6 0 6.373606 0.155434 -0.667381 31 6 0 7.618520 0.527032 -1.258902 32 1 0 -1.530337 -1.997872 1.019794 33 1 0 -0.309792 1.097463 1.110594 34 1 0 -1.677508 0.381440 1.984440 35 1 0 -0.088055 -2.064645 -1.668699 36 1 0 -1.750478 -2.615729 -1.401869 37 1 0 -0.402011 -3.464956 -0.634778 38 1 0 -1.000093 1.231863 -1.316836 39 1 0 -2.680041 0.024161 -2.544448 40 1 0 -5.973704 -1.208757 0.922022 41 1 0 -5.077571 -0.298362 -3.166832 42 1 0 -3.619641 1.987740 2.331462 43 1 0 3.059526 -1.180691 3.232080 44 1 0 -3.047992 4.353601 -1.033123 45 1 0 5.093760 -0.861538 2.290893 46 1 0 3.092465 -0.211768 -1.435459 47 1 0 7.227160 -0.212587 1.271127 48 1 0 5.247018 0.436441 -2.475342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423809 0.000000 3 F 8.710927 4.673638 0.000000 4 O 4.534372 4.239800 6.277420 0.000000 5 N 4.946632 3.356958 6.048021 2.974990 0.000000 6 N 2.557928 5.325655 8.661509 3.073111 4.828738 7 N 5.862487 4.479451 6.298316 2.843796 1.349808 8 N 7.011580 4.491307 5.888890 4.798314 2.184344 9 N 9.333276 12.789772 15.664027 9.440775 11.138239 10 C 3.794067 2.868452 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340578 2.383418 3.809134 12 C 3.550788 2.878357 6.364609 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172323 6.371267 2.792283 4.991859 15 C 1.745330 4.152665 7.798573 2.983030 4.281209 16 C 5.202580 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235079 9.913313 4.311657 5.633647 19 C 6.509659 2.335064 2.339067 4.848678 4.315568 20 C 7.344473 4.101569 2.349372 4.125495 4.596530 21 C 5.788292 3.378334 5.783887 4.210950 1.340287 22 C 1.712068 5.980105 10.094285 5.038299 5.775320 23 C 7.453296 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603874 11.055690 5.099747 6.617449 25 C 6.978954 4.982159 6.172251 4.057858 2.082776 26 C 4.700955 8.689055 12.358843 6.455214 7.721213 27 C 4.959417 8.021455 10.977105 4.825107 6.741553 28 C 6.071267 9.956290 13.448885 7.373217 8.757779 29 C 6.274978 9.377441 12.186060 5.991771 7.904559 30 C 6.752637 10.270823 13.375266 7.178700 8.844324 31 C 8.176438 11.657234 14.625889 8.403747 10.092662 32 H 2.792564 2.406221 6.044672 3.293907 4.038595 33 H 3.253354 3.868231 7.398989 2.520278 2.072735 34 H 3.180032 2.291219 6.433110 3.337617 2.055085 35 H 4.377385 4.998418 6.936506 2.492932 5.170396 36 H 4.823347 4.006348 5.443755 3.067002 5.113607 37 H 3.908464 4.700927 7.049410 3.819857 5.900683 38 H 5.137421 4.527601 6.320613 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905699 40 H 6.925851 2.574770 2.601553 5.816207 4.980012 41 H 8.292879 5.180893 2.586984 4.748930 5.424791 42 H 5.645776 2.961058 5.841387 4.859868 2.124632 43 H 2.445003 6.781921 11.049846 6.068058 6.570676 44 H 7.934112 5.977131 6.585554 4.657651 3.120196 45 H 4.433388 8.663272 12.603477 6.945433 7.931074 46 H 4.880078 7.400432 10.050709 3.911954 6.109775 47 H 6.772714 10.812592 14.442374 8.405240 9.648450 48 H 7.094056 9.852397 12.296657 6.157984 8.238344 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000060 2.252669 0.000000 9 N 7.584626 10.834694 12.916020 0.000000 10 C 3.194210 2.957289 4.400514 10.307648 0.000000 11 C 2.476814 4.454011 5.823761 9.998489 1.554026 12 C 3.547411 2.418461 3.593633 10.365631 1.543369 13 C 4.628595 3.288613 4.147151 11.729979 1.526363 14 C 2.979501 5.373909 6.881703 10.002831 2.537745 15 C 1.293521 4.919939 6.446726 8.840629 2.524482 16 C 5.496479 4.074247 4.236188 12.846164 2.558862 17 C 5.429849 3.619124 4.531075 12.087795 2.539147 18 C 1.374995 6.038770 7.785628 6.845785 4.380057 19 C 6.819450 4.964600 4.700307 14.132034 3.846636 20 C 6.765002 4.586862 4.969376 13.434555 3.828263 21 C 6.053852 2.197193 1.319030 12.396269 3.519270 22 C 2.308006 6.442330 7.885309 7.758005 4.737200 23 C 7.341407 5.155277 5.028906 14.374544 4.311336 24 C 2.445362 6.791886 8.700631 5.379525 5.486828 25 C 6.483734 1.320611 1.351415 11.976943 4.057462 26 C 3.731032 7.945985 9.762522 4.820351 6.766379 27 C 2.813731 6.650173 8.743824 4.823100 5.550221 28 C 4.860382 8.826956 10.732130 3.501497 7.862274 29 C 4.194770 7.676670 9.811342 3.503989 6.839506 30 C 5.050894 8.710827 10.759191 2.586586 7.899099 31 C 6.443940 9.855434 11.928222 1.159075 9.216243 32 H 3.318408 4.922225 5.907710 10.900656 2.133958 33 H 2.977134 2.711323 4.198533 9.386421 2.147920 34 H 3.942479 3.294437 3.912067 10.968111 2.193712 35 H 2.716930 5.306394 7.078370 9.185665 2.804509 36 H 4.009531 5.447985 6.769322 10.941959 2.747256 37 H 3.226809 6.382295 7.832652 10.061098 3.485010 38 H 3.768407 2.024627 4.126306 9.647542 1.926692 39 H 5.185093 3.571831 4.909201 11.367027 2.702150 40 H 7.561205 5.763782 5.176210 14.983002 4.705573 41 H 7.497352 5.199560 5.614891 13.827599 4.698394 42 H 6.355835 3.221359 2.146397 12.959769 3.911449 43 H 3.346880 7.271244 8.608523 7.731106 5.745606 44 H 7.216745 2.096394 2.142592 12.218589 4.891958 45 H 4.091825 8.317191 9.969927 5.620911 7.052510 46 H 2.428337 5.933356 8.087965 5.642345 4.774990 47 H 5.825003 9.759171 11.597144 3.479686 8.836942 48 H 4.821953 7.846538 10.046369 3.484269 7.171932 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866097 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861826 4.479012 17 C 3.530650 3.653556 1.392063 3.568370 4.867123 18 C 3.658290 4.371328 5.852673 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872743 5.810383 20 C 4.704767 4.808445 2.431123 4.633130 6.120544 21 C 4.792441 2.524493 3.429968 5.995697 5.366319 22 C 3.902430 4.459469 6.131051 4.767930 2.429741 23 C 5.047969 5.070699 2.785001 5.169975 6.492467 24 C 4.914443 5.501148 6.979108 5.285143 3.571651 25 C 5.581810 3.461678 4.002656 6.489715 6.150487 26 C 6.144774 6.621413 8.269695 6.568695 4.715924 27 C 5.179960 5.774591 6.983520 5.293246 4.100223 28 C 7.328221 7.754292 9.364843 7.626016 5.958054 29 C 6.537154 7.042533 8.246540 6.554578 5.481921 30 C 7.501972 7.943364 9.359972 7.624934 6.283418 31 C 8.873259 9.269083 10.655295 8.922738 7.692210 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893620 4.194910 2.997310 35 H 2.149651 4.146341 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730912 39 H 3.703446 3.899321 2.122761 3.538916 4.878433 40 H 5.158418 5.039432 3.415548 5.669544 6.460483 41 H 5.578552 5.723182 3.413903 5.318307 6.969983 42 H 4.941067 2.860606 3.749408 6.231301 5.502958 43 H 4.934725 5.316927 7.124218 5.813530 3.485995 44 H 6.437030 4.441220 4.786205 7.210402 7.006833 45 H 6.334585 6.779788 8.538679 6.892000 4.845433 46 H 4.519086 5.192137 6.137560 4.513504 3.686333 47 H 8.268454 8.647601 10.347000 8.606349 6.854276 48 H 6.995149 7.489891 8.494163 6.867085 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739337 0.000000 19 C 1.380095 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076422 2.419903 0.000000 21 C 3.400162 4.190228 6.804920 4.131253 4.812828 22 C 6.620184 7.215326 1.368360 7.972833 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870664 7.705517 1.466535 9.215925 9.074603 25 C 4.521427 4.155545 7.319576 5.120156 4.788868 26 C 9.081000 9.059642 2.503940 10.442288 10.426598 27 C 8.057453 7.472832 2.471646 9.349175 8.840919 28 C 10.267263 10.042523 3.769098 11.619249 11.420358 29 C 9.370692 8.631999 3.747967 10.643833 9.987381 30 C 10.402829 9.856767 4.259227 11.716539 11.226887 31 C 11.743526 11.068660 5.686717 13.041325 12.426934 32 H 2.760642 3.813399 4.307388 3.973683 4.777576 33 H 4.116420 4.455208 3.594601 5.440141 5.706281 34 H 2.947668 4.204134 4.614110 4.235903 5.206716 35 H 4.580968 3.791780 4.031487 5.600558 4.956720 36 H 3.415805 2.923449 5.315200 4.191086 3.782409 37 H 4.580927 4.559244 4.307629 5.533355 5.510785 38 H 3.956537 2.865161 4.874894 5.005963 4.173295 39 H 3.341087 1.079724 6.512555 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159808 8.835872 3.389798 1.079580 42 H 3.334736 4.694754 7.032609 4.001112 5.209372 43 H 7.531532 8.246992 2.209022 8.875345 9.505989 44 H 5.390816 4.671956 8.060211 5.861210 5.188262 45 H 9.207651 9.455115 2.734136 10.574136 10.798569 46 H 7.291295 6.512866 2.653293 8.536349 7.867799 47 H 11.198429 11.070653 4.643283 12.560346 12.448115 48 H 9.705395 8.710546 4.612885 10.921127 10.029282 21 22 23 24 25 21 C 0.000000 22 C 6.776066 0.000000 23 C 4.764651 8.792502 0.000000 24 C 7.847665 2.534264 9.728018 0.000000 25 C 2.083977 7.644017 5.216029 8.073959 0.000000 26 C 8.889458 3.026681 11.028804 1.398222 9.189570 27 C 8.047292 3.762478 9.668247 1.398192 7.930126 28 C 9.956630 4.405714 12.120126 2.416766 10.051030 29 C 9.210104 4.942930 10.891575 2.416757 8.909728 30 C 10.106869 5.207366 12.063341 2.792941 9.928074 31 C 11.354447 6.611673 13.326121 4.220452 11.030688 32 H 4.771380 4.225301 4.816041 5.677279 5.910960 33 H 3.243603 3.768919 6.091358 4.607993 3.877966 34 H 2.645235 4.380482 5.192242 5.889980 4.125361 35 H 6.308966 4.833281 5.727490 4.808715 6.486180 36 H 5.978637 5.788414 4.315956 6.336006 6.422928 37 H 6.866784 4.696287 5.918200 5.337362 7.509299 38 H 3.743986 5.581989 5.059073 5.562382 3.225334 39 H 4.678728 7.179792 3.365266 7.308230 4.239184 40 H 4.578286 8.487913 2.155553 9.943328 5.812657 41 H 5.648264 9.350620 2.135559 9.735979 5.304320 42 H 1.077200 6.800843 4.889266 8.190641 3.140515 43 H 7.491656 1.076197 9.758720 2.940265 8.427013 44 H 3.124390 8.493819 5.744419 8.685448 1.076893 45 H 9.011243 2.731428 11.279810 2.155349 9.531971 46 H 7.442330 4.017643 8.758552 2.137561 7.219938 47 H 10.805654 5.067552 13.111057 3.397110 10.958474 48 H 9.558797 5.880367 11.035992 3.397147 9.038790 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801539 6.110299 8.060305 7.484091 8.363947 33 H 5.678181 4.916002 6.773084 6.146136 6.979715 34 H 6.899088 6.377845 8.126477 7.687767 8.479603 35 H 6.150572 4.565773 7.074595 5.743905 6.905393 36 H 7.639307 6.260908 8.677004 7.486579 8.615078 37 H 6.509476 5.482748 7.585308 6.720910 7.682271 38 H 6.873425 5.226590 7.725631 6.299099 7.480103 39 H 8.690665 6.897205 9.565418 7.963945 9.247116 40 H 11.112754 10.182984 12.338486 11.505075 12.523709 41 H 11.112524 9.370694 12.031879 10.437412 11.729563 42 H 9.166648 8.548567 10.314535 9.767872 10.593177 43 H 2.920533 4.305732 4.253361 5.305670 5.289060 44 H 9.803779 8.399745 10.562433 9.268789 10.321089 45 H 1.081028 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294458 3.328524 0.000000 34 H 9.846654 2.571639 1.773962 0.000000 35 H 8.141008 3.051660 4.215752 4.674945 0.000000 36 H 9.883092 2.508916 4.709124 4.522769 1.771593 37 H 8.980780 2.482551 4.885744 4.825138 1.768737 38 H 8.647579 4.021465 2.527250 3.475706 3.438399 39 H 10.390662 4.256085 4.486579 4.652263 3.442156 40 H 13.875083 4.513953 6.118341 4.702633 6.487314 41 H 12.865154 5.744479 6.555641 6.209522 5.500857 42 H 11.887836 4.687299 3.638436 2.544112 6.700389 43 H 6.623418 5.160313 4.587264 5.141629 5.891202 44 H 11.334375 6.845360 4.764000 5.173198 7.096412 45 H 4.572043 6.840001 5.867637 6.891224 6.631519 46 H 4.589354 5.530708 4.446552 5.899173 3.688260 47 H 2.664815 8.941150 7.651643 8.952921 8.098460 48 H 2.666824 8.004648 6.646355 8.236610 5.947193 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023011 4.583688 2.405785 0.000000 40 H 5.021522 6.209494 5.975442 4.938088 0.000000 41 H 4.422085 6.188657 4.731797 2.497906 4.283761 42 H 6.214778 6.991682 4.554499 5.339756 4.212567 43 H 6.831468 5.670334 6.556947 8.231803 9.323968 44 H 7.098668 8.263760 3.744280 4.600386 6.581961 45 H 7.972282 6.748395 7.384652 9.197661 11.157200 46 H 5.406871 4.841042 4.341333 5.882801 9.420569 47 H 9.670469 8.509678 8.744808 10.619194 13.242999 48 H 7.709283 7.107750 6.403221 7.938074 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130503 0.000000 43 H 10.389270 7.447237 0.000000 44 H 5.505695 4.152652 9.280200 0.000000 45 H 11.556812 9.167518 2.264023 10.224230 0.000000 46 H 8.351925 8.004992 4.767160 7.662224 4.279379 47 H 13.080873 11.118401 4.706563 11.477734 2.452031 48 H 10.373777 10.204389 6.322571 9.286083 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336676325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938316698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2276 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1702. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003498 -0.000002084 2 9 0.000000146 -0.000003793 -0.000001283 3 9 0.000000583 -0.000000392 -0.000001789 4 8 -0.000000082 0.000001449 0.000000577 5 7 -0.000000318 -0.000001886 0.000002238 6 7 0.000000536 0.000000271 -0.000001206 7 7 -0.000001242 -0.000000139 0.000003763 8 7 -0.000001449 -0.000002225 0.000004391 9 7 0.000000050 0.000005647 0.000002127 10 6 0.000000105 -0.000000304 -0.000000495 11 6 0.000000489 -0.000000579 -0.000002108 12 6 -0.000000358 -0.000001959 0.000001127 13 6 0.000000308 -0.000000277 -0.000000940 14 6 0.000000969 0.000000998 -0.000003453 15 6 0.000000064 -0.000001156 -0.000001577 16 6 0.000000184 -0.000002055 -0.000001267 17 6 0.000000069 0.000001269 -0.000000634 18 6 0.000000428 -0.000000597 -0.000000743 19 6 0.000000229 -0.000002136 -0.000001611 20 6 0.000000488 0.000001338 -0.000000781 21 6 -0.000001355 -0.000003021 0.000003455 22 6 0.000000232 -0.000002369 -0.000001530 23 6 0.000000189 -0.000000345 -0.000001941 24 6 0.000000105 0.000000699 -0.000000160 25 6 -0.000001083 -0.000000935 0.000005084 26 6 -0.000000246 0.000000049 -0.000000191 27 6 0.000000093 0.000002559 0.000000450 28 6 -0.000000025 0.000001296 0.000000707 29 6 -0.000000169 0.000003838 0.000000792 30 6 0.000000060 0.000003275 0.000001025 31 6 -0.000000208 0.000004365 0.000001699 32 1 0.000000552 -0.000001969 -0.000002810 33 1 -0.000000583 -0.000001660 0.000001668 34 1 -0.000000409 -0.000003474 0.000000595 35 1 0.000000882 0.000002310 -0.000002752 36 1 0.000001055 0.000001339 -0.000003681 37 1 0.000001275 0.000000739 -0.000004737 38 1 -0.000000369 0.000001433 0.000001834 39 1 0.000000145 0.000002579 0.000000015 40 1 0.000000198 -0.000003456 -0.000002105 41 1 0.000000420 0.000002610 -0.000000703 42 1 -0.000001068 -0.000004619 0.000002828 43 1 -0.000000020 -0.000003438 -0.000001248 44 1 -0.000001473 0.000000260 0.000006031 45 1 0.000000048 -0.000001328 -0.000000587 46 1 0.000000223 0.000003095 0.000000165 47 1 -0.000000068 0.000000845 0.000000599 48 1 0.000000090 0.000005347 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000093 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -8.19D-12 DEPred=-9.94D-12 R= 8.24D-01 Trust test= 8.24D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00131 0.00240 0.00379 0.00444 0.00590 Eigenvalues --- 0.00792 0.00919 0.01119 0.01506 0.01588 Eigenvalues --- 0.01830 0.01869 0.01952 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02221 0.02235 Eigenvalues --- 0.02243 0.02246 0.02255 0.02281 0.02293 Eigenvalues --- 0.02295 0.02314 0.02319 0.02332 0.02443 Eigenvalues --- 0.02546 0.02638 0.03092 0.03381 0.04071 Eigenvalues --- 0.04844 0.05086 0.05174 0.05505 0.05663 Eigenvalues --- 0.05771 0.05897 0.06117 0.06553 0.07124 Eigenvalues --- 0.07496 0.07867 0.08317 0.09294 0.12736 Eigenvalues --- 0.14721 0.15513 0.15753 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16008 0.16013 0.16019 Eigenvalues --- 0.16025 0.16109 0.16160 0.16922 0.17583 Eigenvalues --- 0.18294 0.18910 0.20923 0.21922 0.22270 Eigenvalues --- 0.22436 0.23093 0.23236 0.23855 0.23957 Eigenvalues --- 0.24614 0.24724 0.24832 0.25010 0.25181 Eigenvalues --- 0.25274 0.25741 0.26471 0.26723 0.27506 Eigenvalues --- 0.28484 0.29323 0.29973 0.30834 0.31960 Eigenvalues --- 0.32812 0.33347 0.33396 0.34735 0.34946 Eigenvalues --- 0.34996 0.35021 0.35299 0.35419 0.35889 Eigenvalues --- 0.35932 0.35963 0.36032 0.36066 0.36100 Eigenvalues --- 0.36183 0.36255 0.36496 0.36562 0.36714 Eigenvalues --- 0.37800 0.39961 0.41535 0.42463 0.42933 Eigenvalues --- 0.43588 0.44174 0.45254 0.46133 0.46813 Eigenvalues --- 0.47051 0.47411 0.47699 0.48063 0.48326 Eigenvalues --- 0.48878 0.49525 0.50101 0.52583 0.53539 Eigenvalues --- 0.54011 0.54763 0.56372 0.58648 0.61092 Eigenvalues --- 0.65548 0.68647 1.29020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.29278255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30672996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 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2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06806 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09149 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06609 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02094 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00002 -0.00002 1.85590 D64 -1.27466 -0.00000 0.00000 -0.00002 -0.00002 -1.27468 D65 -2.26968 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03073 -0.00000 0.00000 -0.00010 -0.00010 -3.03083 D90 0.11126 -0.00000 0.00000 -0.00010 -0.00010 0.11116 D91 0.11736 -0.00000 0.00000 -0.00011 -0.00011 0.11726 D92 -3.02384 -0.00000 0.00000 -0.00011 -0.00011 -3.02395 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 0.00000 0.00000 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0.00000 0.00001 0.00001 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.142799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597300 2.605472 2 9 0 -3.552197 -0.914119 1.745975 3 9 0 -6.931266 -0.946172 -1.482609 4 8 0 -0.781814 0.289198 -1.229411 5 7 0 -2.155349 1.985555 0.792056 6 7 0 1.555552 -1.055259 0.244774 7 7 0 -1.943825 2.720332 -0.320303 8 7 0 -3.759642 3.467962 0.783498 9 7 0 8.629821 0.828508 -1.738334 10 6 0 -1.498923 -0.196713 -0.124163 11 6 0 -0.868840 -1.561522 0.269901 12 6 0 -1.356879 0.807933 1.038807 13 6 0 -2.968063 -0.400392 -0.484619 14 6 0 -0.773300 -2.487928 -0.938995 15 6 0 0.484344 -1.383561 0.891245 16 6 0 -3.928509 -0.752166 0.455799 17 6 0 -3.410410 -0.241524 -1.794935 18 6 0 2.646544 -0.947023 1.074612 19 6 0 -5.262376 -0.941277 0.156298 20 6 0 -4.740096 -0.422341 -2.148883 21 6 0 -3.247967 2.435148 1.424844 22 6 0 2.385732 -1.203343 2.393205 23 6 0 -5.644070 -0.769091 -1.162318 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930797 3.596658 -0.276113 26 6 0 5.115881 -0.571020 1.249865 27 6 0 4.003016 -0.208071 -0.854888 28 6 0 6.321951 -0.210208 0.681436 29 6 0 5.204995 0.153569 -1.433432 30 6 0 6.373622 0.155406 -0.667387 31 6 0 7.618540 0.526989 -1.258907 32 1 0 -1.530330 -1.997881 1.019769 33 1 0 -0.309804 1.097458 1.110616 34 1 0 -1.677520 0.381417 1.984448 35 1 0 -0.088051 -2.064607 -1.668726 36 1 0 -1.750470 -2.615704 -1.401902 37 1 0 -0.401998 -3.464934 -0.634826 38 1 0 -1.000097 1.231892 -1.316809 39 1 0 -2.680049 0.024212 -2.544442 40 1 0 -5.973700 -1.208797 0.922008 41 1 0 -5.077579 -0.298309 -3.166829 42 1 0 -3.619659 1.987708 2.331489 43 1 0 3.059519 -1.180684 3.232072 44 1 0 -3.048009 4.353618 -1.033062 45 1 0 5.093722 -0.861307 2.290952 46 1 0 3.092516 -0.211980 -1.435525 47 1 0 7.227128 -0.212390 1.271184 48 1 0 5.247077 0.436197 -2.475408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423794 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946609 3.356971 6.048017 2.974988 0.000000 6 N 2.557928 5.325657 8.661515 3.073120 4.828752 7 N 5.862463 4.479464 6.298316 2.843794 1.349808 8 N 7.011558 4.491328 5.888889 4.798312 2.184344 9 N 9.333279 12.789790 15.664046 9.440802 11.138291 10 C 3.794055 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550767 2.878362 6.364606 2.396789 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825446 14 C 3.952969 4.172315 6.371270 2.792283 4.991858 15 C 1.745331 4.152662 7.798575 2.983029 4.281210 16 C 5.202569 1.353659 3.579332 3.718341 3.279067 17 C 6.194439 3.607011 3.604234 2.740620 3.636975 18 C 2.535220 6.235078 9.913316 4.311659 5.633651 19 C 6.509651 2.335064 2.339067 4.848679 4.315571 20 C 7.344468 4.101569 2.349372 4.125495 4.596521 21 C 5.788271 3.378353 5.783883 4.210948 1.340287 22 C 1.712068 5.980097 10.094282 5.038291 5.775306 23 C 7.453290 3.585406 1.338215 4.976545 4.855804 24 C 3.974141 7.603879 11.055697 5.099756 6.617466 25 C 6.978931 4.982177 6.172252 4.057856 2.082777 26 C 4.700953 8.689040 12.358839 6.455199 7.721169 27 C 4.959421 8.021485 10.977129 4.825157 6.741652 28 C 6.071266 9.956281 13.448885 7.373210 8.757752 29 C 6.274981 9.377473 12.186086 5.991820 7.904659 30 C 6.752639 10.270836 13.375280 7.178721 8.844363 31 C 8.176440 11.657250 14.625906 8.403771 10.092709 32 H 2.792564 2.406213 6.044676 3.293906 4.038597 33 H 3.253327 3.868234 7.398986 2.520279 2.072735 34 H 3.180013 2.291222 6.433104 3.337617 2.055085 35 H 4.377393 4.998411 6.936507 2.492930 5.170394 36 H 4.823353 4.006338 5.443758 3.067002 5.113606 37 H 3.908481 4.700917 7.049415 3.819856 5.900683 38 H 5.137400 4.527607 6.320619 0.971575 2.519906 39 H 6.387571 4.477586 4.487982 2.324396 3.905687 40 H 6.925841 2.574769 2.601555 5.816208 4.980018 41 H 8.292876 5.180893 2.586983 4.748931 5.424779 42 H 5.645758 2.961077 5.841382 4.859867 2.124632 43 H 2.445002 6.781912 11.049842 6.068050 6.570661 44 H 7.934089 5.977149 6.585557 4.657650 3.120196 45 H 4.433385 8.663238 12.603464 6.945397 7.930973 46 H 4.880084 7.400483 10.050744 3.912045 6.109940 47 H 6.772712 10.812571 14.442367 8.405220 9.648388 48 H 7.094060 9.852444 12.296693 6.158056 8.238491 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834750 12.916081 0.000000 10 C 3.194219 2.957289 4.400515 10.307671 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547425 2.418461 3.593634 10.365670 1.543369 13 C 4.628602 3.288615 4.147153 11.730000 1.526363 14 C 2.979497 5.373908 6.881704 10.002818 2.537745 15 C 1.293521 4.919938 6.446728 8.840630 2.524482 16 C 5.496483 4.074255 4.236199 12.846183 2.558862 17 C 5.429858 3.619117 4.531067 12.087818 2.539147 18 C 1.374995 6.038772 7.785631 6.845786 4.380060 19 C 6.819455 4.964606 4.700317 14.132053 3.846636 20 C 6.765010 4.586855 4.969367 13.434577 3.828263 21 C 6.053867 2.197193 1.319030 12.396324 3.519271 22 C 2.308005 6.442315 7.885294 7.758008 4.737193 23 C 7.341413 5.155277 5.028905 14.374564 4.311336 24 C 2.445362 6.791901 8.700647 5.379526 5.486837 25 C 6.483747 1.320611 1.351415 11.977004 4.057464 26 C 3.731037 7.945934 9.762468 4.820351 6.766365 27 C 2.813727 6.650281 8.743934 4.823101 5.550263 28 C 4.860385 8.826925 10.732096 3.501497 7.862267 29 C 4.194767 7.676780 9.811457 3.503989 6.839547 30 C 5.050895 8.710869 10.759235 2.586586 7.899117 31 C 6.443942 9.855483 11.928276 1.159075 9.216264 32 H 3.318407 4.922226 5.907715 10.900655 2.133958 33 H 2.977151 2.711323 4.198532 9.386467 2.147920 34 H 3.942494 3.294437 3.912067 10.968148 2.193712 35 H 2.716928 5.306391 7.078368 9.185655 2.804508 36 H 4.009528 5.447984 6.769323 10.941949 2.747256 37 H 3.226800 6.382294 7.832654 10.061070 3.485010 38 H 3.768413 2.024624 4.126304 9.647576 1.926692 39 H 5.185103 3.571818 4.909186 11.367052 2.702150 40 H 7.561208 5.763791 5.176225 14.983019 4.705573 41 H 7.497361 5.199550 5.614876 13.827622 4.698394 42 H 6.355850 3.221359 2.146397 12.959821 3.911450 43 H 3.346879 7.271227 8.608506 7.731110 5.745599 44 H 7.216757 2.096395 2.142592 12.218655 4.891960 45 H 4.091834 8.317082 9.969806 5.620909 7.052477 46 H 2.428329 5.933541 8.088146 5.642345 4.775062 47 H 5.825008 9.759102 11.597066 3.479686 8.836923 48 H 4.821948 7.846708 10.046544 3.484271 7.171990 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479011 17 C 3.530655 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371333 5.852676 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872741 5.810383 20 C 4.704771 4.808440 2.431123 4.633136 6.120547 21 C 4.792444 2.524494 3.429969 5.995698 5.366322 22 C 3.902429 4.459458 6.131046 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169978 6.492468 24 C 4.914444 5.501163 6.979116 5.285140 3.571651 25 C 5.581812 3.461678 4.002658 6.489714 6.150487 26 C 6.144779 6.621381 8.269685 6.568721 4.715927 27 C 5.179958 5.774670 6.983554 5.293205 4.100221 28 C 7.328226 7.754274 9.364839 7.626034 5.958057 29 C 6.537152 7.042610 8.246575 6.554539 5.481919 30 C 7.501974 7.943396 9.359989 7.624925 6.283419 31 C 8.873261 9.269119 10.655314 8.922726 7.692211 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714526 1.085801 2.893617 4.194911 2.997315 35 H 2.149651 4.146341 3.530749 1.086864 2.710150 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419909 2.688826 3.745830 3.730906 39 H 3.703452 3.899316 2.122760 3.538926 4.878437 40 H 5.158416 5.039432 3.415548 5.669539 6.460481 41 H 5.578557 5.723176 3.413903 5.318317 6.969987 42 H 4.941071 2.860606 3.749408 6.231304 5.502962 43 H 4.934724 5.316915 7.124211 5.813535 3.485995 44 H 6.437032 4.441221 4.786209 7.210402 7.006832 45 H 6.334595 6.779711 8.538654 6.892053 4.845441 46 H 4.519080 5.192269 6.137616 4.513426 3.686329 47 H 8.268460 8.647557 10.346986 8.606382 6.854279 48 H 6.995145 7.490002 8.494213 6.867023 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739342 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190220 6.804925 4.131259 4.812819 22 C 6.620177 7.215323 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705526 1.466535 9.215931 9.074612 25 C 4.521437 4.155537 7.319578 5.120166 4.788861 26 C 9.080988 9.059637 2.503940 10.442279 10.426595 27 C 8.057483 7.472864 2.471646 9.349202 8.840947 28 C 10.267257 10.042522 3.769099 11.619246 11.420359 29 C 9.370723 8.632033 3.747967 10.643861 9.987411 30 C 10.402843 9.856785 4.259228 11.716553 11.226903 31 C 11.743543 11.068680 5.686719 13.041342 12.426953 32 H 2.760640 3.813404 4.307387 3.973684 4.777581 33 H 4.116421 4.455206 3.594606 5.440140 5.706278 34 H 2.947665 4.204129 4.614118 4.235900 5.206710 35 H 4.580963 3.791785 4.031490 5.600555 4.956724 36 H 3.415799 2.923458 5.315201 4.191083 3.782417 37 H 4.580923 4.559251 4.307629 5.533353 5.510793 38 H 3.956542 2.865165 4.874890 5.005970 4.173300 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401568 41 H 3.827503 2.159807 8.835877 3.389798 1.079580 42 H 3.334743 4.694745 7.032615 4.001116 5.209362 43 H 7.531524 8.246988 2.209022 8.875339 9.505985 44 H 5.390827 4.671950 8.060212 5.861221 5.188256 45 H 9.207624 9.455097 2.734138 10.574115 10.798555 46 H 7.291344 6.512918 2.653294 8.536392 7.867842 47 H 11.198413 11.070644 4.643283 12.560333 12.448108 48 H 9.705440 8.710593 4.612886 10.921168 10.029324 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764648 8.792499 0.000000 24 C 7.847682 2.534265 9.728025 0.000000 25 C 2.083977 7.644001 5.216031 8.073975 0.000000 26 C 8.889411 3.026677 11.028799 1.398222 9.189514 27 C 8.047393 3.762483 9.668274 1.398191 7.930239 28 C 9.956601 4.405711 12.120125 2.416767 10.050994 29 C 9.210207 4.942935 10.891603 2.416757 8.909846 30 C 10.106910 5.207369 12.063356 2.792942 9.928117 31 C 11.354496 6.611675 13.326139 4.220453 11.030742 32 H 4.771385 4.225300 4.816045 5.677278 5.910963 33 H 3.243602 3.768904 6.091356 4.608011 3.877966 34 H 2.645235 4.380476 5.192237 5.889997 4.125362 35 H 6.308965 4.833287 5.727491 4.808714 6.486177 36 H 5.978637 5.788418 4.315958 6.336004 6.422929 37 H 6.866786 4.696297 5.918204 5.337353 7.509300 38 H 3.743983 5.581972 5.059080 5.562388 3.225332 39 H 4.678715 7.179790 3.365266 7.308241 4.239169 40 H 4.578296 8.487907 2.155554 9.943332 5.812671 41 H 5.648250 9.350619 2.135559 9.735989 5.304307 42 H 1.077201 6.800834 4.889261 8.190659 3.140515 43 H 7.491642 1.076197 9.758716 2.940267 8.426995 44 H 3.124390 8.493801 5.744422 8.685463 1.076893 45 H 9.011134 2.731419 11.279794 2.155350 9.531851 46 H 7.442495 4.017651 8.758592 2.137561 7.220128 47 H 10.805586 5.067547 13.111048 3.397110 10.958395 48 H 9.558951 5.880373 11.036032 3.397147 9.038973 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110292 8.060308 7.484085 8.363946 33 H 5.678140 4.916099 6.773062 6.146228 6.979753 34 H 6.899061 6.377916 8.126463 7.687837 8.479634 35 H 6.150600 4.565730 7.074616 5.743867 6.905386 36 H 7.639331 6.260873 8.677022 7.486546 8.615071 37 H 6.509515 5.482676 7.585333 6.720841 7.682249 38 H 6.873390 5.226662 7.725608 6.299170 7.480127 39 H 8.690661 6.897239 9.565419 7.963981 9.247135 40 H 11.112743 10.183009 12.338481 11.505102 12.523721 41 H 11.112523 9.370721 12.031882 10.437441 11.729581 42 H 9.166606 8.548661 10.314510 9.767969 10.593217 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803719 8.399863 10.562394 9.268915 10.321135 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141596 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396889 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294500 3.328522 0.000000 34 H 9.846689 2.571640 1.773962 0.000000 35 H 8.140999 3.051660 4.215753 4.674947 0.000000 36 H 9.883083 2.508916 4.709123 4.522768 1.771593 37 H 8.980755 2.482551 4.885744 4.825140 1.768737 38 H 8.647609 4.021465 2.527245 3.475703 3.438398 39 H 10.390684 4.256091 4.486576 4.652258 3.442165 40 H 13.875098 4.513951 6.118341 4.702630 6.487309 41 H 12.865175 5.744487 6.555637 6.209515 5.500864 42 H 11.887883 4.687305 3.638435 2.544113 6.700390 43 H 6.623422 5.160311 4.587249 5.141621 5.891209 44 H 11.334433 6.845364 4.764000 5.173199 7.096410 45 H 4.572042 6.840012 5.867542 6.891156 6.631572 46 H 4.589354 5.530698 4.446712 5.899287 3.688172 47 H 2.664816 8.941155 7.651591 8.952883 8.098495 48 H 2.666825 8.004639 6.646486 8.236708 5.947129 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921008 4.783618 0.000000 39 H 3.023024 4.583699 2.405787 0.000000 40 H 5.021515 6.209489 5.975449 4.938089 0.000000 41 H 4.422096 6.188668 4.731802 2.497906 4.283761 42 H 6.214779 6.991686 4.554497 5.339745 4.212575 43 H 6.831471 5.670344 6.556930 8.231800 9.323960 44 H 7.098669 8.263760 3.744279 4.600371 6.581977 45 H 7.972330 6.748480 7.384582 9.197646 11.157177 46 H 5.406804 4.840915 4.341467 5.882855 9.420609 47 H 9.670501 8.509729 8.744764 10.619188 13.242984 48 H 7.709227 7.107645 6.403332 7.938125 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130489 0.000000 43 H 10.389268 7.447226 0.000000 44 H 5.505682 4.152651 9.280181 0.000000 45 H 11.556803 9.167417 2.263999 10.224104 0.000000 46 H 8.351964 8.005143 4.767174 7.662422 4.279379 47 H 13.080870 11.118339 4.706553 11.477649 2.452028 48 H 10.373817 10.204531 6.322583 9.286280 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328383690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930024126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1642 1492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000003462 -0.000002168 2 9 0.000000106 -0.000003722 -0.000001556 3 9 0.000000627 -0.000000387 -0.000001745 4 8 0.000000076 0.000001340 0.000000510 5 7 -0.000000622 -0.000001510 0.000002430 6 7 0.000000578 0.000000267 -0.000001459 7 7 -0.000000956 -0.000000433 0.000003783 8 7 -0.000001404 -0.000002461 0.000004634 9 7 -0.000000028 0.000005685 0.000002130 10 6 -0.000000006 -0.000000346 -0.000000422 11 6 0.000000465 -0.000000730 -0.000002131 12 6 -0.000000342 -0.000001782 0.000001218 13 6 0.000000343 -0.000000322 -0.000000835 14 6 0.000000957 0.000001003 -0.000003434 15 6 0.000000001 -0.000001137 -0.000001292 16 6 -0.000000140 -0.000002174 -0.000001165 17 6 0.000000226 0.000001249 -0.000000529 18 6 0.000000102 -0.000000646 -0.000000873 19 6 0.000000641 -0.000002079 -0.000001449 20 6 0.000000291 0.000001315 -0.000000807 21 6 -0.000001392 -0.000003177 0.000003496 22 6 0.000000282 -0.000002343 -0.000001306 23 6 0.000000090 -0.000000391 -0.000001902 24 6 0.000000226 0.000000718 -0.000000131 25 6 -0.000001229 -0.000000790 0.000005077 26 6 -0.000000182 0.000000001 -0.000000060 27 6 0.000000114 0.000002633 0.000000324 28 6 0.000000163 0.000001296 0.000000702 29 6 -0.000000213 0.000003926 0.000000694 30 6 -0.000000060 0.000003283 0.000001047 31 6 -0.000000078 0.000004283 0.000001713 32 1 0.000000561 -0.000001964 -0.000002881 33 1 -0.000000586 -0.000001668 0.000001699 34 1 -0.000000421 -0.000003411 0.000000474 35 1 0.000000884 0.000002295 -0.000002767 36 1 0.000001051 0.000001340 -0.000003685 37 1 0.000001273 0.000000748 -0.000004729 38 1 -0.000000478 0.000001534 0.000001699 39 1 0.000000210 0.000002629 -0.000000071 40 1 0.000000190 -0.000003430 -0.000002212 41 1 0.000000426 0.000002609 -0.000000801 42 1 -0.000000973 -0.000004525 0.000002616 43 1 0.000000008 -0.000003456 -0.000001202 44 1 -0.000001409 0.000000293 0.000005932 45 1 0.000000040 -0.000001406 -0.000000616 46 1 0.000000207 0.000003128 0.000000183 47 1 -0.000000071 0.000000812 0.000000570 48 1 0.000000097 0.000005366 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000075 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -1.77D-11 DEPred=-4.14D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00132 0.00238 0.00371 0.00436 0.00587 Eigenvalues --- 0.00786 0.00914 0.01098 0.01517 0.01589 Eigenvalues --- 0.01839 0.01868 0.01953 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02206 0.02221 0.02236 Eigenvalues --- 0.02243 0.02245 0.02255 0.02281 0.02292 Eigenvalues --- 0.02293 0.02314 0.02319 0.02332 0.02442 Eigenvalues --- 0.02545 0.02653 0.03079 0.03351 0.04072 Eigenvalues --- 0.04841 0.05030 0.05174 0.05510 0.05664 Eigenvalues --- 0.05773 0.05902 0.06144 0.06524 0.07153 Eigenvalues --- 0.07485 0.07865 0.08323 0.09294 0.12754 Eigenvalues --- 0.14841 0.15498 0.15764 0.15973 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16012 0.16018 Eigenvalues --- 0.16037 0.16111 0.16165 0.16927 0.17601 Eigenvalues --- 0.18292 0.18901 0.20923 0.21953 0.22292 Eigenvalues --- 0.22478 0.23092 0.23292 0.23855 0.23985 Eigenvalues --- 0.24684 0.24729 0.24829 0.25010 0.25174 Eigenvalues --- 0.25276 0.25743 0.26480 0.26676 0.27560 Eigenvalues --- 0.28465 0.29447 0.29967 0.30881 0.32007 Eigenvalues --- 0.32824 0.33346 0.33375 0.34749 0.34945 Eigenvalues --- 0.34995 0.35026 0.35299 0.35398 0.35892 Eigenvalues --- 0.35932 0.35968 0.36023 0.36063 0.36106 Eigenvalues --- 0.36198 0.36272 0.36478 0.36564 0.36726 Eigenvalues --- 0.37844 0.39963 0.41489 0.42482 0.42930 Eigenvalues --- 0.43647 0.44276 0.45257 0.46118 0.46892 Eigenvalues --- 0.47046 0.47356 0.47742 0.48071 0.48318 Eigenvalues --- 0.48862 0.49531 0.50052 0.52554 0.53700 Eigenvalues --- 0.54049 0.54830 0.56253 0.58638 0.61036 Eigenvalues --- 0.65542 0.68787 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.23386614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62846 0.37154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 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-3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 -0.00000 0.00000 -0.00000 0.00000 -3.13536 D87 3.13944 0.00000 -0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 D89 -3.03083 0.00000 0.00004 -0.00001 0.00003 -3.03079 D90 0.11116 0.00000 0.00004 -0.00000 0.00003 0.11119 D91 0.11726 0.00000 0.00004 -0.00000 0.00004 0.11729 D92 -3.02395 0.00000 0.00004 -0.00000 0.00004 -3.02391 D93 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.737724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597328 2.605471 2 9 0 -3.552192 -0.914094 1.745983 3 9 0 -6.931273 -0.946162 -1.482588 4 8 0 -0.781813 0.289175 -1.229427 5 7 0 -2.155328 1.985557 0.792037 6 7 0 1.555547 -1.055264 0.244777 7 7 0 -1.943815 2.720318 -0.320335 8 7 0 -3.759610 3.467976 0.783482 9 7 0 8.629803 0.828564 -1.738317 10 6 0 -1.498920 -0.196722 -0.124172 11 6 0 -0.868844 -1.561532 0.269902 12 6 0 -1.356864 0.807932 1.038790 13 6 0 -2.968063 -0.400396 -0.484619 14 6 0 -0.773307 -2.487947 -0.938988 15 6 0 0.484339 -1.383574 0.891247 16 6 0 -3.928508 -0.752153 0.455807 17 6 0 -3.410414 -0.241541 -1.794935 18 6 0 2.646539 -0.947034 1.074615 19 6 0 -5.262377 -0.941258 0.156312 20 6 0 -4.740102 -0.422354 -2.148877 21 6 0 -3.247935 2.435166 1.424835 22 6 0 2.385730 -1.203366 2.393206 23 6 0 -5.644074 -0.769086 -1.162305 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930779 3.596651 -0.276142 26 6 0 5.115881 -0.571063 1.249858 27 6 0 4.002999 -0.208019 -0.854869 28 6 0 6.321949 -0.210236 0.681432 29 6 0 5.204975 0.153635 -1.433410 30 6 0 6.373609 0.155432 -0.667376 31 6 0 7.618525 0.527030 -1.258892 32 1 0 -1.530338 -1.997883 1.019772 33 1 0 -0.309787 1.097451 1.110591 34 1 0 -1.677501 0.381425 1.984437 35 1 0 -0.088052 -2.064636 -1.668719 36 1 0 -1.750476 -2.615719 -1.401897 37 1 0 -0.402013 -3.464954 -0.634810 38 1 0 -1.000099 1.231868 -1.316836 39 1 0 -2.680053 0.024181 -2.544448 40 1 0 -5.973702 -1.208763 0.922027 41 1 0 -5.077586 -0.298332 -3.166824 42 1 0 -3.619616 1.987742 2.331491 43 1 0 3.059518 -1.180711 3.232073 44 1 0 -3.047996 4.353602 -1.033100 45 1 0 5.093730 -0.861395 2.290933 46 1 0 3.092493 -0.211899 -1.435498 47 1 0 7.227132 -0.212450 1.271172 48 1 0 5.247050 0.436305 -2.475375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946625 3.356965 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661513 3.073116 4.828734 7 N 5.862484 4.479452 6.298305 2.843792 1.349808 8 N 7.011571 4.491321 5.888899 4.798318 2.184344 9 N 9.333278 12.789769 15.664040 9.440786 11.138239 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550783 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371276 2.792281 4.991860 15 C 1.745330 4.152658 7.798573 2.983034 4.281206 16 C 5.202570 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235069 9.913314 4.311661 5.633638 19 C 6.509650 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596527 21 C 5.788282 3.378351 5.783898 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038301 5.775308 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603866 11.055694 5.099752 6.617441 25 C 6.978949 4.982165 6.172246 4.057858 2.082776 26 C 4.700953 8.689034 12.358839 6.455205 7.721165 27 C 4.959419 8.021464 10.977122 4.825135 6.741592 28 C 6.071266 9.956272 13.448884 7.373211 8.757738 29 C 6.274980 9.377450 12.186078 5.991796 7.904595 30 C 6.752638 10.270819 13.375275 7.178709 8.844321 31 C 8.176439 11.657231 14.625901 8.403757 10.092661 32 H 2.792563 2.406216 6.044670 3.293906 4.038597 33 H 3.253350 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377386 4.998419 6.936520 2.492931 5.170397 36 H 4.823348 4.006352 5.443766 3.066996 5.113608 37 H 3.908467 4.700924 7.049417 3.819856 5.900684 38 H 5.137422 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905696 40 H 6.925840 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645764 2.961084 5.841410 4.859876 2.124633 43 H 2.445002 6.781906 11.049839 6.068061 6.570665 44 H 7.934108 5.977134 6.585543 4.657649 3.120195 45 H 4.433385 8.663239 12.603466 6.945412 7.930994 46 H 4.880081 7.400455 10.050734 3.912006 6.109857 47 H 6.772712 10.812566 14.442367 8.405226 9.648387 48 H 7.094059 9.852416 12.296683 6.158022 8.238408 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834704 12.916018 0.000000 10 C 3.194211 2.957284 4.400518 10.307653 0.000000 11 C 2.476815 4.454007 5.823765 9.998490 1.554026 12 C 3.547406 2.418461 3.593634 10.365629 1.543370 13 C 4.628597 3.288606 4.147159 11.729987 1.526363 14 C 2.979503 5.373904 6.881710 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074243 4.236199 12.846168 2.558862 17 C 5.429855 3.619112 4.531081 12.087810 2.539147 18 C 1.374995 6.038767 7.785617 6.845786 4.380056 19 C 6.819450 4.964593 4.700318 14.132040 3.846636 20 C 6.765009 4.586848 4.969382 13.434571 3.828263 21 C 6.053848 2.197193 1.319030 12.396264 3.519277 22 C 2.308005 6.442326 7.885294 7.758007 4.737197 23 C 7.341411 5.155266 5.028915 14.374556 4.311337 24 C 2.445362 6.791885 8.700620 5.379526 5.486828 25 C 6.483733 1.320611 1.351415 11.976950 4.057462 26 C 3.731035 7.945943 9.762463 4.820352 6.766365 27 C 2.813728 6.650224 8.743868 4.823101 5.550240 28 C 4.860384 8.826921 10.732078 3.501497 7.862263 29 C 4.194768 7.676718 9.811384 3.503990 6.839523 30 C 5.050895 8.710834 10.759186 2.586587 7.899102 31 C 6.443941 9.855442 11.928220 1.159075 9.216247 32 H 3.318408 4.922222 5.907715 10.900657 2.133958 33 H 2.977127 2.711327 4.198532 9.386418 2.147920 34 H 3.942473 3.294437 3.912067 10.968106 2.193712 35 H 2.716931 5.306390 7.078377 9.185665 2.804510 36 H 4.009532 5.447976 6.769331 10.941959 2.747255 37 H 3.226812 6.382291 7.832658 10.061099 3.485010 38 H 3.768412 2.024623 4.126308 9.647554 1.926691 39 H 5.185102 3.571817 4.909204 11.367046 2.702149 40 H 7.561204 5.763777 5.176222 14.983006 4.705574 41 H 7.497360 5.199545 5.614896 13.827619 4.698394 42 H 6.355830 3.221359 2.146397 12.959757 3.911459 43 H 3.346879 7.271242 8.608507 7.731108 5.745604 44 H 7.216745 2.096394 2.142592 12.218601 4.891956 45 H 4.091831 8.317116 9.969829 5.620910 7.052486 46 H 2.428331 5.933454 8.088057 5.642346 4.775027 47 H 5.825007 9.759113 11.597064 3.479686 8.836924 48 H 4.821950 7.846620 10.046448 3.484270 7.171959 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861830 4.479009 17 C 3.530652 3.653555 1.392063 3.568378 4.867126 18 C 3.658291 4.371319 5.852673 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704769 4.808443 2.431123 4.633138 6.120546 21 C 4.792446 2.524494 3.429979 5.995706 5.366317 22 C 3.902430 4.459459 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169984 6.492467 24 C 4.914443 5.501140 6.979110 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621375 8.269685 6.568716 4.715926 27 C 5.179958 5.774620 6.983537 5.293226 4.100222 28 C 7.328225 7.754260 9.364836 7.626033 5.958056 29 C 6.537152 7.042557 8.246557 6.554560 5.481920 30 C 7.501973 7.943361 9.359978 7.624935 6.283419 31 C 8.873260 9.269081 10.655302 8.922738 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893618 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703449 3.899319 2.122760 3.538923 4.878438 40 H 5.158418 5.039433 3.415549 5.669550 6.460480 41 H 5.578554 5.723180 3.413903 5.318316 6.969986 42 H 4.941077 2.860607 3.749427 6.231316 5.502956 43 H 4.934724 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334592 6.779725 8.538659 6.892037 4.845438 46 H 4.519081 5.192199 6.137592 4.513460 3.686330 47 H 8.268458 8.647553 10.346986 8.606376 6.854278 48 H 6.995146 7.489936 8.494190 6.867054 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739341 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400176 4.190237 6.804907 4.131267 4.812838 22 C 6.620175 7.215325 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705524 1.466535 9.215924 9.074610 25 C 4.521428 4.155539 7.319570 5.120155 4.788861 26 C 9.080985 9.059639 2.503940 10.442276 10.426597 27 C 8.057466 7.472853 2.471646 9.349188 8.840939 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370705 8.632021 3.747967 10.643846 9.987403 30 C 10.402830 9.856779 4.259227 11.716543 11.226899 31 C 11.743529 11.068673 5.686718 13.041331 12.426949 32 H 2.760638 3.813397 4.307388 3.973680 4.777574 33 H 4.116421 4.455207 3.594590 5.440141 5.706280 34 H 2.947667 4.204132 4.614099 4.235902 5.206714 35 H 4.580974 3.791792 4.031489 5.600567 4.956733 36 H 3.415811 2.923455 5.315202 4.191096 3.782418 37 H 4.580928 4.559249 4.307635 5.533358 5.510792 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334761 4.694770 7.032592 4.001139 5.209391 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390814 4.671946 8.060207 5.861205 5.188250 45 H 9.207627 9.455104 2.734137 10.574116 10.798561 46 H 7.291321 6.512900 2.653293 8.536374 7.867830 47 H 11.198411 11.070648 4.643283 12.560331 12.448112 48 H 9.705417 8.710577 4.612886 10.921150 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847652 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216025 8.073955 0.000000 26 C 8.889401 3.026678 11.028798 1.398222 9.189519 27 C 8.047330 3.762481 9.668264 1.398191 7.930178 28 C 9.956580 4.405712 12.120124 2.416766 10.050987 29 C 9.210138 4.942933 10.891593 2.416757 8.909778 30 C 10.106861 5.207367 12.063350 2.792942 9.928076 31 C 11.354440 6.611674 13.326132 4.220453 11.030693 32 H 4.771388 4.225301 4.816039 5.677280 5.910960 33 H 3.243600 3.768909 6.091358 4.607983 3.877968 34 H 2.645235 4.380469 5.192240 5.889970 4.125361 35 H 6.308974 4.833282 5.727503 4.808716 6.486181 36 H 5.978649 5.788416 4.315966 6.336008 6.422927 37 H 6.866791 4.696293 5.918206 5.337368 7.509299 38 H 3.743989 5.581990 5.059071 5.562387 3.225333 39 H 4.678733 7.179795 3.365265 7.308241 4.239176 40 H 4.578301 8.487903 2.155553 9.943325 5.812658 41 H 5.648271 9.350621 2.135559 9.735989 5.304311 42 H 1.077201 6.800821 4.889289 8.190623 3.140515 43 H 7.491637 1.076197 9.758714 2.940266 8.427005 44 H 3.124390 8.493812 5.744410 8.685446 1.076893 45 H 9.011149 2.731422 11.279797 2.155349 9.531883 46 H 7.442411 4.017648 8.758579 2.137561 7.220039 47 H 10.805578 5.067549 13.111049 3.397110 10.958403 48 H 9.558862 5.880370 11.036019 3.397147 9.038878 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678134 4.916036 6.773046 6.146164 6.979710 34 H 6.899050 6.377867 8.126444 7.687786 8.479597 35 H 6.150592 4.565750 7.074611 5.743886 6.905394 36 H 7.639326 6.260890 8.677020 7.486563 8.615078 37 H 6.509511 5.482716 7.585338 6.720882 7.682273 38 H 6.873405 5.226631 7.725615 6.299136 7.480112 39 H 8.690666 6.897230 9.565423 7.963971 9.247131 40 H 11.112740 10.182996 12.338475 11.505087 12.523710 41 H 11.112526 9.370716 12.031885 10.437436 11.729579 42 H 9.166587 8.548597 10.314481 9.767899 10.593164 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803729 8.399802 10.562392 9.268846 10.321096 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294454 3.328526 0.000000 34 H 9.846649 2.571642 1.773962 0.000000 35 H 8.141008 3.051660 4.215747 4.674944 0.000000 36 H 9.883092 2.508917 4.709121 4.522771 1.771593 37 H 8.980782 2.482550 4.885742 4.825138 1.768737 38 H 8.647591 4.021465 2.527252 3.475706 3.438398 39 H 10.390680 4.256084 4.486578 4.652260 3.442169 40 H 13.875086 4.513950 6.118342 4.702632 6.487322 41 H 12.865173 5.744478 6.555639 6.209519 5.500872 42 H 11.887823 4.687313 3.638431 2.544113 6.700402 43 H 6.623420 5.160312 4.587256 5.141616 5.891203 44 H 11.334386 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840009 5.867561 6.891162 6.631553 46 H 4.589354 5.530701 4.446625 5.899223 3.688210 47 H 2.664816 8.941155 7.651587 8.952873 8.098486 48 H 2.666825 8.004643 6.646406 8.236647 5.947160 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023013 4.583694 2.405781 0.000000 40 H 5.021532 6.209497 5.975442 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283760 42 H 6.214799 6.991696 4.554504 5.339769 4.212595 43 H 6.831469 5.670338 6.556950 8.231806 9.323956 44 H 7.098662 8.263757 3.744278 4.600374 6.581959 45 H 7.972315 6.748457 7.384612 9.197655 11.157177 46 H 5.406832 4.840975 4.341411 5.882839 9.420592 47 H 9.670494 8.509724 8.744779 10.619194 13.242981 48 H 7.709253 7.107701 6.403280 7.938110 11.838659 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389270 7.447212 0.000000 44 H 5.505680 4.152652 9.280196 0.000000 45 H 11.556808 9.167422 2.264006 10.224142 0.000000 46 H 8.351955 8.005063 4.767169 7.662331 4.279379 47 H 13.080874 11.118321 4.706556 11.477663 2.452030 48 H 10.373809 10.204445 6.322579 9.286181 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334927168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936567630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3383 3122. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000003364 -0.000002053 2 9 0.000000068 -0.000003687 -0.000001689 3 9 0.000000380 -0.000000414 -0.000001920 4 8 0.000000019 0.000001436 0.000000453 5 7 -0.000001096 -0.000001851 0.000002925 6 7 0.000000200 0.000000168 -0.000001222 7 7 -0.000000807 -0.000000441 0.000003953 8 7 -0.000001390 -0.000002552 0.000004734 9 7 -0.000000237 0.000005488 0.000002237 10 6 -0.000000041 -0.000000395 -0.000000164 11 6 0.000000479 -0.000000729 -0.000002098 12 6 -0.000000486 -0.000001839 0.000001172 13 6 0.000000042 -0.000000452 -0.000000582 14 6 0.000000945 0.000001040 -0.000003396 15 6 0.000000418 -0.000001063 -0.000001714 16 6 0.000000148 -0.000002066 -0.000001316 17 6 0.000000386 0.000001311 -0.000000391 18 6 0.000000084 -0.000000569 -0.000000963 19 6 0.000000454 -0.000002090 -0.000001679 20 6 0.000000221 0.000001315 -0.000001014 21 6 -0.000000782 -0.000003324 0.000003108 22 6 0.000000097 -0.000002538 -0.000001133 23 6 0.000000385 -0.000000435 -0.000001279 24 6 0.000000103 0.000000735 -0.000000294 25 6 -0.000001468 -0.000000444 0.000004824 26 6 0.000000236 0.000000124 -0.000000056 27 6 0.000000182 0.000002665 0.000000118 28 6 0.000000033 0.000001392 0.000000300 29 6 0.000000251 0.000003865 0.000000984 30 6 -0.000000053 0.000003203 0.000001038 31 6 -0.000000218 0.000004474 0.000001732 32 1 0.000000610 -0.000001971 -0.000002844 33 1 -0.000000563 -0.000001684 0.000001668 34 1 -0.000000348 -0.000003342 0.000000426 35 1 0.000000869 0.000002302 -0.000002759 36 1 0.000001045 0.000001338 -0.000003697 37 1 0.000001265 0.000000751 -0.000004759 38 1 -0.000000341 0.000001516 0.000001736 39 1 0.000000244 0.000002642 -0.000000151 40 1 0.000000332 -0.000003432 -0.000002206 41 1 0.000000372 0.000002641 -0.000000855 42 1 -0.000000957 -0.000004525 0.000002433 43 1 0.000000096 -0.000003438 -0.000001144 44 1 -0.000001489 0.000000412 0.000005902 45 1 0.000000010 -0.000001386 -0.000000478 46 1 0.000000156 0.000003093 0.000000171 47 1 -0.000000155 0.000000821 0.000000594 48 1 0.000000039 0.000005302 0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000070 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 1.27D-11 DEPred=-1.74D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00226 0.00381 0.00479 0.00593 Eigenvalues --- 0.00790 0.00931 0.01142 0.01503 0.01591 Eigenvalues --- 0.01845 0.01886 0.01951 0.02114 0.02121 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02236 Eigenvalues --- 0.02245 0.02248 0.02255 0.02281 0.02293 Eigenvalues --- 0.02300 0.02314 0.02320 0.02333 0.02439 Eigenvalues --- 0.02545 0.02655 0.03106 0.03435 0.04084 Eigenvalues --- 0.04869 0.05172 0.05314 0.05512 0.05671 Eigenvalues --- 0.05777 0.05958 0.06203 0.06535 0.07214 Eigenvalues --- 0.07582 0.07892 0.08345 0.09342 0.12775 Eigenvalues --- 0.15065 0.15553 0.15755 0.15978 0.15995 Eigenvalues --- 0.16001 0.16003 0.16009 0.16016 0.16021 Eigenvalues --- 0.16068 0.16117 0.16189 0.16991 0.17613 Eigenvalues --- 0.18295 0.19013 0.21103 0.21978 0.22355 Eigenvalues --- 0.22484 0.23181 0.23375 0.23871 0.24049 Eigenvalues --- 0.24727 0.24826 0.24938 0.25043 0.25169 Eigenvalues --- 0.25289 0.25746 0.26554 0.26717 0.27585 Eigenvalues --- 0.28538 0.29448 0.29981 0.31111 0.32153 Eigenvalues --- 0.32847 0.33404 0.33461 0.34793 0.34946 Eigenvalues --- 0.35002 0.35030 0.35302 0.35425 0.35890 Eigenvalues --- 0.35933 0.35966 0.36050 0.36069 0.36111 Eigenvalues --- 0.36193 0.36267 0.36499 0.36562 0.36774 Eigenvalues --- 0.38099 0.40037 0.41629 0.42632 0.42940 Eigenvalues --- 0.43649 0.44367 0.45421 0.46111 0.46702 Eigenvalues --- 0.47038 0.47406 0.47795 0.48076 0.48321 Eigenvalues --- 0.49124 0.49573 0.50023 0.52619 0.53629 Eigenvalues --- 0.54016 0.55130 0.56617 0.58706 0.61097 Eigenvalues --- 0.65934 0.69002 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.16090909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39475 0.60525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93199 0.00000 -0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 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0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 0.00000 -0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A73 2.07091 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0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.382424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597302 2.605475 2 9 0 -3.552197 -0.914114 1.745976 3 9 0 -6.931266 -0.946174 -1.482609 4 8 0 -0.781813 0.289194 -1.229413 5 7 0 -2.155346 1.985557 0.792052 6 7 0 1.555551 -1.055258 0.244776 7 7 0 -1.943825 2.720329 -0.320310 8 7 0 -3.759639 3.467965 0.783492 9 7 0 8.629817 0.828518 -1.738334 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561523 0.269905 12 6 0 -1.356878 0.807935 1.038805 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773300 -2.487932 -0.938989 15 6 0 0.484343 -1.383561 0.891249 16 6 0 -3.928509 -0.752164 0.455800 17 6 0 -3.410409 -0.241529 -1.794936 18 6 0 2.646544 -0.947024 1.074614 19 6 0 -5.262375 -0.941275 0.156298 20 6 0 -4.740095 -0.422346 -2.148884 21 6 0 -3.247963 2.435154 1.424841 22 6 0 2.385734 -1.203344 2.393207 23 6 0 -5.644069 -0.769093 -1.162319 24 6 0 3.940038 -0.573321 0.493285 25 6 0 -2.930796 3.596656 -0.276122 26 6 0 5.115884 -0.571041 1.249860 27 6 0 4.003010 -0.208049 -0.854881 28 6 0 6.321954 -0.210226 0.681431 29 6 0 5.204989 0.153592 -1.433426 30 6 0 6.373620 0.155410 -0.667386 31 6 0 7.618537 0.526995 -1.258906 32 1 0 -1.530331 -1.997879 1.019773 33 1 0 -0.309803 1.097459 1.110614 34 1 0 -1.677519 0.381421 1.984446 35 1 0 -0.088050 -2.064614 -1.668720 36 1 0 -1.750471 -2.615708 -1.401897 37 1 0 -0.402001 -3.464938 -0.634815 38 1 0 -1.000099 1.231887 -1.316816 39 1 0 -2.680048 0.024206 -2.544443 40 1 0 -5.973701 -1.208792 0.922008 41 1 0 -5.077576 -0.298317 -3.166831 42 1 0 -3.619652 1.987719 2.331490 43 1 0 3.059521 -1.180685 3.232073 44 1 0 -3.048009 4.353613 -1.033074 45 1 0 5.093728 -0.861347 2.290942 46 1 0 3.092507 -0.211944 -1.435514 47 1 0 7.227134 -0.212424 1.271174 48 1 0 5.247068 0.436237 -2.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534363 4.239801 6.277421 0.000000 5 N 4.946614 3.356971 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828750 7 N 5.862468 4.479462 6.298313 2.843793 1.349808 8 N 7.011563 4.491328 5.888893 4.798314 2.184344 9 N 9.333278 12.789787 15.664042 9.440797 11.138283 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550772 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172314 6.371270 2.792283 4.991859 15 C 1.745331 4.152661 7.798574 2.983029 4.281209 16 C 5.202572 1.353659 3.579331 3.718342 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235078 9.913315 4.311659 5.633651 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788275 3.378355 5.783888 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038293 5.775309 23 C 7.453292 3.585406 1.338215 4.976546 4.855806 24 C 3.974140 7.603878 11.055696 5.099754 6.617464 25 C 6.978936 4.982175 6.172250 4.057856 2.082776 26 C 4.700953 8.689043 12.358840 6.455201 7.721177 27 C 4.959420 8.021480 10.977125 4.825149 6.741636 28 C 6.071266 9.956283 13.448885 7.373211 8.757758 29 C 6.274980 9.377467 12.186081 5.991811 7.904643 30 C 6.752638 10.270834 13.375277 7.178717 8.844357 31 C 8.176439 11.657247 14.625903 8.403767 10.092702 32 H 2.792565 2.406212 6.044674 3.293906 4.038596 33 H 3.253332 3.868234 7.398987 2.520280 2.072735 34 H 3.180018 2.291222 6.433104 3.337617 2.055085 35 H 4.377391 4.998411 6.936508 2.492932 5.170397 36 H 4.823352 4.006337 5.443757 3.067002 5.113607 37 H 3.908477 4.700915 7.049413 3.819857 5.900684 38 H 5.137406 4.527606 6.320615 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905689 40 H 6.925844 2.574770 2.601553 5.816208 4.980019 41 H 8.292878 5.180893 2.586984 4.748931 5.424782 42 H 5.645762 2.961083 5.841392 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068051 6.570665 44 H 7.934093 5.977145 6.585553 4.657649 3.120195 45 H 4.433385 8.663244 12.603466 6.945403 7.930991 46 H 4.880083 7.400474 10.050738 3.912029 6.109913 47 H 6.772712 10.812575 14.442368 8.405224 9.648400 48 H 7.094060 9.852436 12.296686 6.158043 8.238468 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584628 10.834742 12.916071 0.000000 10 C 3.194217 2.957287 4.400516 10.307667 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547423 2.418461 3.593634 10.365664 1.543369 13 C 4.628600 3.288612 4.147155 11.729997 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496482 4.074252 4.236200 12.846180 2.558862 17 C 5.429856 3.619115 4.531070 12.087814 2.539147 18 C 1.374995 6.038773 7.785631 6.845786 4.380060 19 C 6.819453 4.964603 4.700318 14.132049 3.846636 20 C 6.765009 4.586853 4.969371 13.434573 3.828263 21 C 6.053865 2.197193 1.319030 12.396315 3.519273 22 C 2.308005 6.442318 7.885297 7.758007 4.737195 23 C 7.341412 5.155274 5.028908 14.374560 4.311337 24 C 2.445362 6.791900 8.700645 5.379526 5.486836 25 C 6.483745 1.320611 1.351415 11.976995 4.057462 26 C 3.731036 7.945945 9.762478 4.820352 6.766368 27 C 2.813728 6.650265 8.743916 4.823101 5.550256 28 C 4.860385 8.826933 10.732102 3.501497 7.862269 29 C 4.194768 7.676764 9.811439 3.503990 6.839540 30 C 5.050895 8.710864 10.759228 2.586587 7.899114 31 C 6.443942 9.855478 11.928268 1.159075 9.216261 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977148 2.711324 4.198532 9.386460 2.147921 34 H 3.942492 3.294437 3.912067 10.968144 2.193712 35 H 2.716927 5.306392 7.078371 9.185655 2.804509 36 H 4.009528 5.447982 6.769325 10.941949 2.747256 37 H 3.226801 6.382293 7.832654 10.061076 3.485010 38 H 3.768414 2.024624 4.126306 9.647573 1.926692 39 H 5.185102 3.571816 4.909190 11.367047 2.702150 40 H 7.561207 5.763788 5.176226 14.983017 4.705574 41 H 7.497360 5.199548 5.614881 13.827617 4.698394 42 H 6.355849 3.221359 2.146397 12.959811 3.911454 43 H 3.346880 7.271232 8.608509 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218645 4.891958 45 H 4.091833 8.317103 9.969827 5.620910 7.052483 46 H 2.428330 5.933511 8.088116 5.642345 4.775050 47 H 5.825008 9.759117 11.597080 3.479686 8.836927 48 H 4.821950 7.846682 10.046516 3.484271 7.171981 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371332 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810382 20 C 4.704771 4.808441 2.431123 4.633136 6.120547 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459461 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501161 6.979115 5.285140 3.571651 25 C 5.581811 3.461678 4.002657 6.489714 6.150487 26 C 6.144778 6.621387 8.269687 6.568716 4.715927 27 C 5.179958 5.774658 6.983548 5.293211 4.100222 28 C 7.328225 7.754278 9.364840 7.626030 5.958057 29 C 6.537152 7.042598 8.246569 6.554545 5.481920 30 C 7.501973 7.943392 9.359986 7.624926 6.283419 31 C 8.873261 9.269114 10.655311 8.922728 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703452 3.899317 2.122760 3.538927 4.878437 40 H 5.158416 5.039433 3.415549 5.669539 6.460482 41 H 5.578557 5.723177 3.413903 5.318316 6.969987 42 H 4.941074 2.860607 3.749415 6.231308 5.502963 43 H 4.934725 5.316918 7.124213 5.813534 3.485995 44 H 6.437030 4.441220 4.786206 7.210401 7.006831 45 H 6.334593 6.779725 8.538658 6.892043 4.845439 46 H 4.519081 5.192248 6.137607 4.513438 3.686330 47 H 8.268459 8.647566 10.346988 8.606376 6.854279 48 H 6.995146 7.489985 8.494204 6.867033 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190224 6.804924 4.131263 4.812824 22 C 6.620179 7.215324 1.368360 7.972830 8.486341 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705525 1.466535 9.215930 9.074610 25 C 4.521435 4.155537 7.319578 5.120163 4.788860 26 C 9.080990 9.059638 2.503940 10.442281 10.426595 27 C 8.057478 7.472858 2.471646 9.349197 8.840942 28 C 10.267259 10.042523 3.769099 11.619246 11.420359 29 C 9.370718 8.632027 3.747967 10.643856 9.987406 30 C 10.402841 9.856782 4.259228 11.716550 11.226900 31 C 11.743540 11.068677 5.686718 13.041339 12.426950 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947665 4.204129 4.614118 4.235900 5.206710 35 H 4.580965 3.791786 4.031488 5.600556 4.956725 36 H 3.415799 2.923457 5.315200 4.191082 3.782417 37 H 4.580922 4.559251 4.307629 5.533351 5.510792 38 H 3.956540 2.865161 4.874894 5.005967 4.173296 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334751 4.694754 7.032614 4.001125 5.209372 43 H 7.531526 8.246989 2.209022 8.875340 9.505987 44 H 5.390824 4.671947 8.060212 5.861217 5.188253 45 H 9.207629 9.455100 2.734137 10.574118 10.798558 46 H 7.291336 6.512909 2.653294 8.536384 7.867834 47 H 11.198416 11.070646 4.643283 12.560335 12.448110 48 H 9.705433 8.710585 4.612886 10.921161 10.029316 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764653 8.792500 0.000000 24 C 7.847680 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216029 8.073973 0.000000 26 C 8.889419 3.026677 11.028800 1.398222 9.189525 27 C 8.047377 3.762482 9.668269 1.398191 7.930222 28 C 9.956606 4.405711 12.120126 2.416767 10.051002 29 C 9.210191 4.942934 10.891598 2.416757 8.909828 30 C 10.106904 5.207368 12.063354 2.792942 9.928112 31 C 11.354488 6.611674 13.326136 4.220453 11.030735 32 H 4.771385 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768907 6.091357 4.608009 3.877966 34 H 2.645235 4.380478 5.192237 5.889995 4.125361 35 H 6.308969 4.833285 5.727492 4.808712 6.486179 36 H 5.978640 5.788417 4.315958 6.336004 6.422928 37 H 6.866788 4.696295 5.918202 5.337355 7.509299 38 H 3.743986 5.581978 5.059076 5.562391 3.225332 39 H 4.678719 7.179791 3.365266 7.308239 4.239169 40 H 4.578300 8.487909 2.155553 9.943332 5.812669 41 H 5.648256 9.350620 2.135559 9.735987 5.304307 42 H 1.077201 6.800835 4.889271 8.190655 3.140515 43 H 7.491644 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493805 5.744419 8.685461 1.076893 45 H 9.011152 2.731420 11.279797 2.155350 9.531873 46 H 7.442468 4.017650 8.758585 2.137561 7.220097 47 H 10.805598 5.067548 13.111050 3.397111 10.958410 48 H 9.558927 5.880372 11.036025 3.397147 9.038944 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484086 8.363947 33 H 5.678148 4.916084 6.773067 6.146214 6.979748 34 H 6.899068 6.377905 8.126467 7.687826 8.479631 35 H 6.150593 4.565736 7.074610 5.743872 6.905385 36 H 7.639326 6.260878 8.677017 7.486550 8.615071 37 H 6.509508 5.482689 7.585329 6.720853 7.682253 38 H 6.873399 5.226653 7.725616 6.299161 7.480126 39 H 8.690662 6.897233 9.565419 7.963975 9.247132 40 H 11.112746 10.183005 12.338482 11.505097 12.523719 41 H 11.112523 9.370716 12.031881 10.437436 11.729577 42 H 9.166612 8.548646 10.314514 9.767953 10.593210 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803731 8.399844 10.562403 9.268895 10.321129 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294494 3.328522 0.000000 34 H 9.846684 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709123 4.522767 1.771593 37 H 8.980760 2.482551 4.885744 4.825138 1.768737 38 H 8.647607 4.021465 2.527250 3.475705 3.438399 39 H 10.390681 4.256091 4.486577 4.652258 3.442167 40 H 13.875096 4.513951 6.118342 4.702630 6.487310 41 H 12.865171 5.744485 6.555638 6.209516 5.500865 42 H 11.887874 4.687307 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587251 5.141624 5.891206 44 H 11.334425 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840010 5.867559 6.891169 6.631561 46 H 4.589354 5.530699 4.446686 5.899268 3.688186 47 H 2.664816 8.941155 7.651601 8.952892 8.098488 48 H 2.666825 8.004641 6.646465 8.236693 5.947139 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023023 4.583699 2.405783 0.000000 40 H 5.021516 6.209488 5.975447 4.938088 0.000000 41 H 4.422095 6.188667 4.731797 2.497906 4.283761 42 H 6.214785 6.991689 4.554500 5.339753 4.212585 43 H 6.831470 5.670341 6.556936 8.231801 9.323963 44 H 7.098666 8.263758 3.744278 4.600369 6.581973 45 H 7.972321 6.748465 7.384597 9.197649 11.157181 46 H 5.406814 4.840937 4.341447 5.882846 9.420602 47 H 9.670495 8.509720 8.744775 10.619189 13.242988 48 H 7.709236 7.107664 6.403316 7.938116 11.838671 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389269 7.447227 0.000000 44 H 5.505680 4.152652 9.280186 0.000000 45 H 11.556804 9.167433 2.264002 10.224127 0.000000 46 H 8.351957 8.005118 4.767171 7.662389 4.279379 47 H 13.080870 11.118349 4.706555 11.477666 2.452029 48 H 10.373809 10.204508 6.322581 9.286249 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328376858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930017327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003387 -0.000002068 2 9 0.000000106 -0.000003726 -0.000001415 3 9 0.000000493 -0.000000400 -0.000001840 4 8 -0.000000018 0.000001436 0.000000520 5 7 -0.000000711 -0.000001829 0.000002504 6 7 0.000000439 0.000000238 -0.000001235 7 7 -0.000001071 -0.000000209 0.000003761 8 7 -0.000001389 -0.000002378 0.000004555 9 7 -0.000000083 0.000005584 0.000002163 10 6 0.000000053 -0.000000378 -0.000000330 11 6 0.000000510 -0.000000667 -0.000002170 12 6 -0.000000384 -0.000001968 0.000001155 13 6 0.000000256 -0.000000317 -0.000000833 14 6 0.000000958 0.000001058 -0.000003418 15 6 0.000000232 -0.000001154 -0.000001585 16 6 0.000000134 -0.000002065 -0.000001247 17 6 0.000000192 0.000001276 -0.000000544 18 6 0.000000199 -0.000000558 -0.000000865 19 6 0.000000269 -0.000002113 -0.000001662 20 6 0.000000340 0.000001315 -0.000000863 21 6 -0.000001157 -0.000003072 0.000003397 22 6 0.000000202 -0.000002490 -0.000001353 23 6 0.000000332 -0.000000369 -0.000001679 24 6 0.000000127 0.000000720 -0.000000226 25 6 -0.000001217 -0.000000781 0.000004953 26 6 -0.000000050 0.000000052 -0.000000149 27 6 0.000000128 0.000002618 0.000000365 28 6 0.000000012 0.000001311 0.000000495 29 6 0.000000022 0.000003899 0.000000864 30 6 -0.000000013 0.000003234 0.000001048 31 6 -0.000000201 0.000004420 0.000001737 32 1 0.000000559 -0.000001993 -0.000002808 33 1 -0.000000556 -0.000001661 0.000001675 34 1 -0.000000393 -0.000003425 0.000000548 35 1 0.000000870 0.000002303 -0.000002746 36 1 0.000001035 0.000001336 -0.000003694 37 1 0.000001277 0.000000739 -0.000004742 38 1 -0.000000389 0.000001472 0.000001778 39 1 0.000000198 0.000002594 -0.000000069 40 1 0.000000261 -0.000003436 -0.000002148 41 1 0.000000418 0.000002612 -0.000000752 42 1 -0.000001002 -0.000004616 0.000002641 43 1 0.000000019 -0.000003443 -0.000001204 44 1 -0.000001488 0.000000319 0.000005973 45 1 0.000000040 -0.000001403 -0.000000561 46 1 0.000000185 0.000003136 0.000000173 47 1 -0.000000098 0.000000798 0.000000580 48 1 0.000000066 0.000005369 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005973 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000038 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= -1.05D-11 DEPred=-2.38D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00236 0.00370 0.00422 0.00583 Eigenvalues --- 0.00760 0.00908 0.01084 0.01518 0.01587 Eigenvalues --- 0.01836 0.01869 0.01950 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02206 0.02219 0.02236 Eigenvalues --- 0.02243 0.02245 0.02255 0.02281 0.02293 Eigenvalues --- 0.02297 0.02314 0.02319 0.02332 0.02456 Eigenvalues --- 0.02548 0.02630 0.03087 0.03352 0.04069 Eigenvalues --- 0.04845 0.05045 0.05168 0.05517 0.05662 Eigenvalues --- 0.05774 0.05880 0.06129 0.06540 0.07160 Eigenvalues --- 0.07497 0.07863 0.08331 0.09276 0.12747 Eigenvalues --- 0.14775 0.15445 0.15773 0.15966 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16019 Eigenvalues --- 0.16035 0.16114 0.16162 0.16940 0.17607 Eigenvalues --- 0.18263 0.18939 0.20707 0.21964 0.22306 Eigenvalues --- 0.22482 0.23059 0.23282 0.23867 0.23984 Eigenvalues --- 0.24688 0.24736 0.24808 0.25011 0.25168 Eigenvalues --- 0.25279 0.25742 0.26527 0.26564 0.27555 Eigenvalues --- 0.28496 0.29475 0.29951 0.30818 0.31990 Eigenvalues --- 0.32782 0.33208 0.33384 0.34730 0.34940 Eigenvalues --- 0.34995 0.35029 0.35298 0.35365 0.35890 Eigenvalues --- 0.35932 0.35964 0.36026 0.36063 0.36103 Eigenvalues --- 0.36192 0.36289 0.36470 0.36561 0.36722 Eigenvalues --- 0.37895 0.39926 0.41519 0.42473 0.42931 Eigenvalues --- 0.43735 0.44247 0.45222 0.46127 0.46902 Eigenvalues --- 0.47045 0.47399 0.47706 0.48068 0.48322 Eigenvalues --- 0.48911 0.49529 0.50071 0.52603 0.53675 Eigenvalues --- 0.54079 0.54815 0.56257 0.58551 0.61035 Eigenvalues --- 0.65435 0.68840 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.44558950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62226 0.37774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.676732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605473 2 9 0 -3.552195 -0.914105 1.745978 3 9 0 -6.931269 -0.946168 -1.482600 4 8 0 -0.781813 0.289186 -1.229419 5 7 0 -2.155339 1.985557 0.792046 6 7 0 1.555549 -1.055261 0.244776 7 7 0 -1.943822 2.720324 -0.320320 8 7 0 -3.759627 3.467969 0.783490 9 7 0 8.629811 0.828537 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269903 12 6 0 -1.356872 0.807933 1.038799 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487938 -0.938989 15 6 0 0.484341 -1.383567 0.891248 16 6 0 -3.928509 -0.752159 0.455802 17 6 0 -3.410411 -0.241534 -1.794936 18 6 0 2.646542 -0.947028 1.074614 19 6 0 -5.262376 -0.941267 0.156304 20 6 0 -4.740097 -0.422350 -2.148882 21 6 0 -3.247951 2.435159 1.424840 22 6 0 2.385732 -1.203353 2.393206 23 6 0 -5.644071 -0.769089 -1.162313 24 6 0 3.940035 -0.573321 0.493286 25 6 0 -2.930790 3.596654 -0.276129 26 6 0 5.115883 -0.571048 1.249860 27 6 0 4.003006 -0.208039 -0.854877 28 6 0 6.321952 -0.210228 0.681432 29 6 0 5.204984 0.153607 -1.433420 30 6 0 6.373615 0.155419 -0.667382 31 6 0 7.618532 0.527009 -1.258900 32 1 0 -1.530334 -1.997881 1.019772 33 1 0 -0.309796 1.097456 1.110604 34 1 0 -1.677511 0.381422 1.984442 35 1 0 -0.088051 -2.064623 -1.668720 36 1 0 -1.750473 -2.615712 -1.401898 37 1 0 -0.402006 -3.464945 -0.634814 38 1 0 -1.000099 1.231879 -1.316825 39 1 0 -2.680050 0.024195 -2.544445 40 1 0 -5.973702 -1.208779 0.922015 41 1 0 -5.077580 -0.298323 -3.166828 42 1 0 -3.619636 1.987728 2.331492 43 1 0 3.059519 -1.180696 3.232073 44 1 0 -3.048005 4.353608 -1.033083 45 1 0 5.093728 -0.861363 2.290939 46 1 0 3.092502 -0.211929 -1.435509 47 1 0 7.227133 -0.212431 1.271174 48 1 0 5.247061 0.436261 -2.475389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534367 4.239801 6.277420 0.000000 5 N 4.946618 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828744 7 N 5.862475 4.479456 6.298309 2.843793 1.349808 8 N 7.011565 4.491323 5.888895 4.798316 2.184344 9 N 9.333278 12.789779 15.664041 9.440792 11.138265 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550776 2.878361 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172319 6.371272 2.792282 4.991860 15 C 1.745330 4.152660 7.798574 2.983031 4.281208 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235074 9.913314 4.311660 5.633645 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788277 3.378352 5.783893 4.210953 1.340288 22 C 1.712068 5.980096 10.094282 5.038296 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055695 5.099753 6.617454 25 C 6.978941 4.982169 6.172247 4.057857 2.082776 26 C 4.700953 8.689039 12.358839 6.455202 7.721171 27 C 4.959420 8.021474 10.977124 4.825143 6.741619 28 C 6.071266 9.956278 13.448885 7.373211 8.757749 29 C 6.274980 9.377460 12.186080 5.991805 7.904624 30 C 6.752638 10.270828 13.375276 7.178714 8.844342 31 C 8.176439 11.657240 14.625902 8.403762 10.092685 32 H 2.792564 2.406214 6.044672 3.293906 4.038596 33 H 3.253339 3.868233 7.398987 2.520279 2.072735 34 H 3.180019 2.291221 6.433106 3.337617 2.055085 35 H 4.377389 4.998415 6.936513 2.492932 5.170397 36 H 4.823350 4.006344 5.443761 3.066999 5.113608 37 H 3.908473 4.700920 7.049415 3.819857 5.900684 38 H 5.137413 4.527604 6.320613 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645761 2.961083 5.841401 4.859873 2.124632 43 H 2.445002 6.781911 11.049841 6.068055 6.570664 44 H 7.934099 5.977139 6.585547 4.657649 3.120195 45 H 4.433385 8.663242 12.603466 6.945406 7.930990 46 H 4.880083 7.400467 10.050737 3.912021 6.109892 47 H 6.772712 10.812571 14.442367 8.405224 9.648393 48 H 7.094059 9.852428 12.296685 6.158035 8.238445 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584627 10.834727 12.916049 0.000000 10 C 3.194215 2.957286 4.400517 10.307661 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547416 2.418461 3.593634 10.365649 1.543370 13 C 4.628599 3.288608 4.147156 11.729992 1.526363 14 C 2.979499 5.373906 6.881707 10.002825 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074247 4.236198 12.846174 2.558862 17 C 5.429856 3.619113 4.531075 12.087812 2.539147 18 C 1.374995 6.038771 7.785625 6.845786 4.380058 19 C 6.819452 4.964597 4.700317 14.132045 3.846636 20 C 6.765009 4.586850 4.969376 13.434572 3.828263 21 C 6.053858 2.197193 1.319030 12.396293 3.519275 22 C 2.308005 6.442321 7.885295 7.758007 4.737195 23 C 7.341412 5.155270 5.028911 14.374558 4.311337 24 C 2.445362 6.791894 8.700635 5.379526 5.486832 25 C 6.483741 1.320611 1.351415 11.976977 4.057462 26 C 3.731036 7.945944 9.762471 4.820351 6.766366 27 C 2.813728 6.650250 8.743898 4.823100 5.550250 28 C 4.860385 8.826928 10.732091 3.501497 7.862266 29 C 4.194768 7.676747 9.811418 3.503989 6.839533 30 C 5.050895 8.710852 10.759211 2.586587 7.899109 31 C 6.443942 9.855464 11.928248 1.159075 9.216255 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977140 2.711325 4.198532 9.386442 2.147920 34 H 3.942483 3.294437 3.912067 10.968127 2.193712 35 H 2.716928 5.306391 7.078374 9.185659 2.804510 36 H 4.009529 5.447980 6.769328 10.941953 2.747256 37 H 3.226806 6.382292 7.832656 10.061086 3.485010 38 H 3.768414 2.024624 4.126307 9.647565 1.926692 39 H 5.185102 3.571817 4.909197 11.367046 2.702149 40 H 7.561206 5.763782 5.176223 14.983012 4.705574 41 H 7.497360 5.199547 5.614888 13.827618 4.698394 42 H 6.355840 3.221359 2.146397 12.959788 3.911456 43 H 3.346880 7.271236 8.608508 7.731109 5.745602 44 H 7.216751 2.096394 2.142592 12.218628 4.891957 45 H 4.091832 8.317107 9.969826 5.620910 7.052483 46 H 2.428331 5.933491 8.088095 5.642345 4.775041 47 H 5.825008 9.759114 11.597072 3.479686 8.836925 48 H 4.821950 7.846659 10.046491 3.484270 7.171972 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861826 4.479011 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808442 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429975 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169980 6.492468 24 C 4.914444 5.501152 6.979113 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621381 8.269686 6.568716 4.715927 27 C 5.179958 5.774643 6.983544 5.293217 4.100222 28 C 7.328225 7.754269 9.364838 7.626032 5.958057 29 C 6.537152 7.042581 8.246564 6.554551 5.481920 30 C 7.501973 7.943378 9.359982 7.624930 6.283419 31 C 8.873260 9.269100 10.655307 8.922732 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749421 6.231312 5.502959 43 H 4.934725 5.316917 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334593 6.779723 8.538658 6.892042 4.845439 46 H 4.519081 5.192229 6.137601 4.513446 3.686330 47 H 8.268459 8.647559 10.346987 8.606377 6.854279 48 H 6.995146 7.489966 8.494199 6.867041 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190231 6.804917 4.131264 4.812831 22 C 6.620177 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705524 1.466535 9.215927 9.074610 25 C 4.521431 4.155538 7.319575 5.120158 4.788860 26 C 9.080988 9.059638 2.503940 10.442279 10.426596 27 C 8.057473 7.472856 2.471646 9.349193 8.840941 28 C 10.267256 10.042522 3.769099 11.619244 11.420359 29 C 9.370713 8.632025 3.747967 10.643852 9.987405 30 C 10.402836 9.856780 4.259227 11.716547 11.226899 31 C 11.743535 11.068675 5.686718 13.041335 12.426949 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947666 4.204131 4.614109 4.235901 5.206712 35 H 4.580969 3.791789 4.031488 5.600561 4.956728 36 H 3.415805 2.923456 5.315200 4.191088 3.782417 37 H 4.580925 4.559250 4.307631 5.533355 5.510792 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694762 7.032604 4.001132 5.209382 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390818 4.671946 8.060211 5.861210 5.188251 45 H 9.207628 9.455101 2.734137 10.574117 10.798559 46 H 7.291330 6.512906 2.653294 8.536380 7.867833 47 H 11.198414 11.070646 4.643283 12.560333 12.448110 48 H 9.705427 8.710582 4.612886 10.921157 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764658 8.792499 0.000000 24 C 7.847668 2.534264 9.728023 0.000000 25 C 2.083977 7.644006 5.216026 8.073966 0.000000 26 C 8.889410 3.026677 11.028799 1.398222 9.189522 27 C 8.047358 3.762482 9.668267 1.398191 7.930206 28 C 9.956594 4.405712 12.120125 2.416767 10.050995 29 C 9.210170 4.942933 10.891596 2.416757 8.909809 30 C 10.106886 5.207368 12.063352 2.792942 9.928098 31 C 11.354468 6.611674 13.326134 4.220453 11.030718 32 H 4.771386 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.607998 3.877967 34 H 2.645235 4.380473 5.192239 5.889984 4.125361 35 H 6.308971 4.833284 5.727497 4.808714 6.486180 36 H 5.978644 5.788416 4.315962 6.336006 6.422927 37 H 6.866789 4.696295 5.918204 5.337360 7.509299 38 H 3.743988 5.581984 5.059073 5.562390 3.225333 39 H 4.678727 7.179793 3.365266 7.308239 4.239173 40 H 4.578300 8.487907 2.155553 9.943329 5.812662 41 H 5.648264 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800827 4.889280 8.190641 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427002 44 H 3.124390 8.493808 5.744413 8.685456 1.076893 45 H 9.011148 2.731421 11.279796 2.155349 9.531875 46 H 7.442447 4.017649 8.758583 2.137561 7.220077 47 H 10.805587 5.067548 13.111049 3.397110 10.958406 48 H 9.558902 5.880371 11.036023 3.397147 9.038920 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678141 4.916065 6.773057 6.146194 6.979731 34 H 6.899059 6.377889 8.126456 7.687809 8.479616 35 H 6.150593 4.565741 7.074611 5.743877 6.905389 36 H 7.639326 6.260882 8.677019 7.486555 8.615074 37 H 6.509510 5.482699 7.585333 6.720865 7.682261 38 H 6.873401 5.226645 7.725615 6.299152 7.480121 39 H 8.690663 6.897232 9.565420 7.963974 9.247131 40 H 11.112743 10.183002 12.338479 11.505093 12.523716 41 H 11.112524 9.370716 12.031882 10.437436 11.729578 42 H 9.166600 8.548626 10.314498 9.767931 10.593190 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803730 8.399830 10.562398 9.268878 10.321117 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294477 3.328524 0.000000 34 H 9.846669 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215751 4.674946 0.000000 36 H 9.883087 2.508916 4.709122 4.522769 1.771593 37 H 8.980769 2.482550 4.885743 4.825138 1.768737 38 H 8.647601 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256088 4.486577 4.652259 3.442167 40 H 13.875091 4.513951 6.118342 4.702631 6.487316 41 H 12.865171 5.744482 6.555638 6.209518 5.500868 42 H 11.887852 4.687309 3.638433 2.544113 6.700399 43 H 6.623420 5.160312 4.587253 5.141620 5.891205 44 H 11.334410 6.845359 4.764001 5.173198 7.096411 45 H 4.572042 6.840010 5.867558 6.891164 6.631558 46 H 4.589354 5.530700 4.446663 5.899250 3.688194 47 H 2.664815 8.941155 7.651593 8.952882 8.098487 48 H 2.666825 8.004642 6.646442 8.236674 5.947147 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023018 4.583696 2.405782 0.000000 40 H 5.021523 6.209492 5.975444 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214792 6.991692 4.554503 5.339761 4.212589 43 H 6.831470 5.670340 6.556942 8.231803 9.323960 44 H 7.098664 8.263758 3.744278 4.600372 6.581964 45 H 7.972319 6.748463 7.384603 9.197651 11.157179 46 H 5.406821 4.840951 4.341434 5.882843 9.420598 47 H 9.670495 8.509723 8.744776 10.619190 13.242985 48 H 7.709242 7.107678 6.403303 7.938114 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130511 0.000000 43 H 10.389269 7.447219 0.000000 44 H 5.505679 4.152652 9.280190 0.000000 45 H 11.556806 9.167425 2.264004 10.224132 0.000000 46 H 8.351956 8.005097 4.767170 7.662369 4.279379 47 H 13.080872 11.118334 4.706555 11.477664 2.452029 48 H 10.373809 10.204483 6.322580 9.286225 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331477332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933117791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2432 868. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000003385 -0.000002028 2 9 0.000000103 -0.000003727 -0.000001466 3 9 0.000000445 -0.000000410 -0.000001876 4 8 -0.000000004 0.000001443 0.000000490 5 7 -0.000000794 -0.000001835 0.000002663 6 7 0.000000388 0.000000210 -0.000001184 7 7 -0.000001004 -0.000000223 0.000003775 8 7 -0.000001376 -0.000002417 0.000004602 9 7 -0.000000162 0.000005527 0.000002198 10 6 0.000000035 -0.000000378 -0.000000280 11 6 0.000000502 -0.000000696 -0.000002146 12 6 -0.000000408 -0.000001953 0.000001154 13 6 0.000000191 -0.000000363 -0.000000776 14 6 0.000000946 0.000001054 -0.000003412 15 6 0.000000319 -0.000001090 -0.000001673 16 6 0.000000178 -0.000002060 -0.000001272 17 6 0.000000228 0.000001297 -0.000000522 18 6 0.000000198 -0.000000554 -0.000000908 19 6 0.000000260 -0.000002118 -0.000001693 20 6 0.000000323 0.000001316 -0.000000907 21 6 -0.000001099 -0.000003171 0.000003278 22 6 0.000000172 -0.000002487 -0.000001330 23 6 0.000000382 -0.000000381 -0.000001558 24 6 0.000000104 0.000000716 -0.000000235 25 6 -0.000001270 -0.000000699 0.000004914 26 6 -0.000000060 0.000000064 -0.000000128 27 6 0.000000079 0.000002601 0.000000369 28 6 -0.000000039 0.000001271 0.000000648 29 6 -0.000000083 0.000003873 0.000000811 30 6 -0.000000083 0.000003197 0.000001063 31 6 0.000000120 0.000004559 0.000001580 32 1 0.000000569 -0.000001993 -0.000002808 33 1 -0.000000548 -0.000001669 0.000001672 34 1 -0.000000390 -0.000003399 0.000000540 35 1 0.000000870 0.000002306 -0.000002752 36 1 0.000001037 0.000001338 -0.000003695 37 1 0.000001271 0.000000745 -0.000004747 38 1 -0.000000365 0.000001481 0.000001776 39 1 0.000000202 0.000002611 -0.000000080 40 1 0.000000288 -0.000003444 -0.000002148 41 1 0.000000402 0.000002624 -0.000000767 42 1 -0.000001003 -0.000004602 0.000002594 43 1 0.000000035 -0.000003442 -0.000001196 44 1 -0.000001489 0.000000348 0.000005964 45 1 0.000000043 -0.000001383 -0.000000549 46 1 0.000000196 0.000003123 0.000000169 47 1 -0.000000057 0.000000811 0.000000602 48 1 0.000000078 0.000005360 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000027 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 1.09D-11 DEPred=-5.68D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00211 0.00370 0.00456 0.00597 Eigenvalues --- 0.00793 0.00922 0.01146 0.01513 0.01590 Eigenvalues --- 0.01842 0.01878 0.01949 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02207 0.02223 0.02236 Eigenvalues --- 0.02245 0.02246 0.02255 0.02281 0.02293 Eigenvalues --- 0.02298 0.02314 0.02319 0.02332 0.02446 Eigenvalues --- 0.02547 0.02647 0.03098 0.03382 0.04075 Eigenvalues --- 0.04862 0.05086 0.05175 0.05510 0.05668 Eigenvalues --- 0.05776 0.05935 0.06062 0.06553 0.07189 Eigenvalues --- 0.07497 0.07864 0.08326 0.09317 0.12751 Eigenvalues --- 0.14868 0.15554 0.15744 0.15979 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16019 Eigenvalues --- 0.16065 0.16104 0.16180 0.16982 0.17614 Eigenvalues --- 0.18289 0.18930 0.20792 0.21953 0.22305 Eigenvalues --- 0.22449 0.23149 0.23349 0.23857 0.24014 Eigenvalues --- 0.24725 0.24813 0.24835 0.25016 0.25169 Eigenvalues --- 0.25280 0.25748 0.26557 0.26701 0.27602 Eigenvalues --- 0.28456 0.29461 0.29991 0.30945 0.32065 Eigenvalues --- 0.32882 0.33387 0.33520 0.34766 0.34945 Eigenvalues --- 0.34997 0.35029 0.35298 0.35424 0.35897 Eigenvalues --- 0.35932 0.35965 0.36035 0.36067 0.36110 Eigenvalues --- 0.36198 0.36276 0.36484 0.36559 0.36766 Eigenvalues --- 0.37927 0.39929 0.41472 0.42487 0.42933 Eigenvalues --- 0.43690 0.44256 0.45283 0.46122 0.47025 Eigenvalues --- 0.47096 0.47445 0.47778 0.48077 0.48320 Eigenvalues --- 0.48933 0.49541 0.50084 0.52632 0.53805 Eigenvalues --- 0.54093 0.55070 0.56424 0.58719 0.61102 Eigenvalues --- 0.65865 0.69142 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.67685725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77518 0.22482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.79135 D7 1.33325 -0.00000 0.00000 0.00000 0.00000 1.33325 D8 3.02527 -0.00000 -0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 -0.00000 -0.00000 -0.00000 -1.01678 D11 1.05600 -0.00000 -0.00000 -0.00000 -0.00000 1.05600 D12 3.12592 -0.00000 -0.00000 -0.00000 -0.00000 3.12592 D13 1.96172 -0.00000 -0.00000 -0.00000 -0.00000 1.96172 D14 -2.24868 -0.00000 -0.00000 -0.00000 -0.00000 -2.24869 D15 -0.17876 -0.00000 -0.00000 -0.00000 -0.00000 -0.17876 D16 -0.02246 -0.00000 -0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 -0.00000 -0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 -0.00000 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0.00000 0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.272875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597301 2.605477 2 9 0 -3.552198 -0.914111 1.745976 3 9 0 -6.931265 -0.946174 -1.482609 4 8 0 -0.781812 0.289192 -1.229413 5 7 0 -2.155346 1.985558 0.792051 6 7 0 1.555551 -1.055259 0.244777 7 7 0 -1.943826 2.720328 -0.320314 8 7 0 -3.759638 3.467966 0.783489 9 7 0 8.629815 0.828521 -1.738335 10 6 0 -1.498922 -0.196713 -0.124163 11 6 0 -0.868841 -1.561523 0.269906 12 6 0 -1.356878 0.807936 1.038804 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773300 -2.487934 -0.938986 15 6 0 0.484343 -1.383561 0.891251 16 6 0 -3.928509 -0.752163 0.455800 17 6 0 -3.410408 -0.241531 -1.794936 18 6 0 2.646544 -0.947024 1.074615 19 6 0 -5.262376 -0.941274 0.156298 20 6 0 -4.740094 -0.422349 -2.148885 21 6 0 -3.247962 2.435156 1.424840 22 6 0 2.385734 -1.203344 2.393208 23 6 0 -5.644068 -0.769093 -1.162319 24 6 0 3.940038 -0.573321 0.493285 25 6 0 -2.930796 3.596654 -0.276126 26 6 0 5.115886 -0.571051 1.249857 27 6 0 4.003008 -0.208039 -0.854878 28 6 0 6.321955 -0.210236 0.681428 29 6 0 5.204986 0.153603 -1.433423 30 6 0 6.373618 0.155412 -0.667386 31 6 0 7.618536 0.526997 -1.258907 32 1 0 -1.530332 -1.997878 1.019775 33 1 0 -0.309802 1.097460 1.110613 34 1 0 -1.677519 0.381423 1.984446 35 1 0 -0.088049 -2.064617 -1.668717 36 1 0 -1.750470 -2.615710 -1.401894 37 1 0 -0.402001 -3.464939 -0.634812 38 1 0 -1.000099 1.231885 -1.316817 39 1 0 -2.680046 0.024202 -2.544443 40 1 0 -5.973702 -1.208789 0.922008 41 1 0 -5.077575 -0.298320 -3.166832 42 1 0 -3.619650 1.987723 2.331489 43 1 0 3.059521 -1.180683 3.232074 44 1 0 -3.048010 4.353610 -1.033079 45 1 0 5.093732 -0.861366 2.290937 46 1 0 3.092503 -0.211927 -1.435508 47 1 0 7.227137 -0.212441 1.271168 48 1 0 5.247063 0.436257 -2.475393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534363 4.239801 6.277421 0.000000 5 N 4.946615 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325657 8.661513 3.073117 4.828750 7 N 5.862469 4.479460 6.298311 2.843793 1.349808 8 N 7.011563 4.491326 5.888892 4.798315 2.184344 9 N 9.333278 12.789786 15.664040 9.440795 11.138280 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550773 2.878362 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172315 6.371270 2.792283 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202573 1.353659 3.579331 3.718342 3.279068 17 C 6.194442 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311658 5.633651 19 C 6.509654 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788276 3.378354 5.783889 4.210951 1.340288 22 C 1.712068 5.980100 10.094284 5.038293 5.775310 23 C 7.453293 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603878 11.055695 5.099753 6.617463 25 C 6.978937 4.982173 6.172248 4.057856 2.082776 26 C 4.700953 8.689045 12.358840 6.455202 7.721182 27 C 4.959419 8.021478 10.977122 4.825144 6.741629 28 C 6.071266 9.956285 13.448885 7.373212 8.757761 29 C 6.274980 9.377465 12.186078 5.991807 7.904636 30 C 6.752638 10.270834 13.375276 7.178716 8.844355 31 C 8.176439 11.657247 14.625901 8.403765 10.092700 32 H 2.792565 2.406213 6.044674 3.293906 4.038596 33 H 3.253333 3.868234 7.398987 2.520280 2.072735 34 H 3.180019 2.291221 6.433104 3.337617 2.055085 35 H 4.377390 4.998412 6.936508 2.492932 5.170397 36 H 4.823352 4.006338 5.443757 3.067002 5.113607 37 H 3.908477 4.700917 7.049413 3.819857 5.900684 38 H 5.137408 4.527606 6.320614 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905690 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292878 5.180893 2.586984 4.748930 5.424783 42 H 5.645763 2.961084 5.841395 4.859872 2.124633 43 H 2.445002 6.781915 11.049844 6.068051 6.570665 44 H 7.934094 5.977143 6.585549 4.657648 3.120195 45 H 4.433385 8.663248 12.603467 6.945406 7.931000 46 H 4.880082 7.400470 10.050734 3.912021 6.109900 47 H 6.772712 10.812578 14.442369 8.405225 9.648406 48 H 7.094059 9.852433 12.296682 6.158037 8.238457 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584628 10.834740 12.916068 0.000000 10 C 3.194217 2.957286 4.400516 10.307666 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547423 2.418461 3.593634 10.365662 1.543370 13 C 4.628600 3.288610 4.147155 11.729995 1.526363 14 C 2.979497 5.373906 6.881706 10.002820 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496482 4.074250 4.236199 12.846178 2.558862 17 C 5.429856 3.619113 4.531071 12.087812 2.539147 18 C 1.374995 6.038773 7.785631 6.845786 4.380060 19 C 6.819453 4.964600 4.700317 14.132048 3.846636 20 C 6.765008 4.586851 4.969372 13.434571 3.828263 21 C 6.053865 2.197193 1.319030 12.396312 3.519274 22 C 2.308005 6.442319 7.885298 7.758007 4.737195 23 C 7.341412 5.155272 5.028908 14.374558 4.311337 24 C 2.445362 6.791900 8.700645 5.379526 5.486835 25 C 6.483745 1.320611 1.351415 11.976993 4.057462 26 C 3.731036 7.945951 9.762483 4.820352 6.766369 27 C 2.813728 6.650257 8.743908 4.823101 5.550252 28 C 4.860385 8.826937 10.732106 3.501497 7.862270 29 C 4.194768 7.676756 9.811431 3.503990 6.839536 30 C 5.050895 8.710863 10.759226 2.586587 7.899112 31 C 6.443942 9.855476 11.928265 1.159075 9.216259 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977148 2.711325 4.198532 9.386458 2.147921 34 H 3.942492 3.294437 3.912067 10.968142 2.193712 35 H 2.716926 5.306391 7.078372 9.185655 2.804509 36 H 4.009528 5.447981 6.769325 10.941949 2.747256 37 H 3.226801 6.382293 7.832654 10.061077 3.485010 38 H 3.768415 2.024624 4.126306 9.647571 1.926692 39 H 5.185101 3.571815 4.909191 11.367044 2.702149 40 H 7.561208 5.763785 5.176225 14.983016 4.705574 41 H 7.497359 5.199546 5.614882 13.827614 4.698394 42 H 6.355848 3.221359 2.146397 12.959808 3.911455 43 H 3.346879 7.271233 8.608510 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218642 4.891957 45 H 4.091832 8.317113 9.969838 5.620910 7.052486 46 H 2.428331 5.933496 8.088102 5.642346 4.775043 47 H 5.825007 9.759124 11.597088 3.479686 8.836929 48 H 4.821950 7.846669 10.046503 3.484271 7.171976 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371332 5.852675 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429973 5.995701 5.366322 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914443 5.501161 6.979114 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621391 8.269688 6.568713 4.715926 27 C 5.179958 5.774652 6.983545 5.293214 4.100222 28 C 7.328225 7.754280 9.364841 7.626028 5.958056 29 C 6.537152 7.042592 8.246565 6.554547 5.481920 30 C 7.501973 7.943390 9.359984 7.624925 6.283419 31 C 8.873260 9.269112 10.655309 8.922728 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215284 2.419912 2.688822 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669540 6.460482 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749417 6.231309 5.502963 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006831 45 H 6.334592 6.779732 8.538660 6.892038 4.845439 46 H 4.519081 5.192237 6.137602 4.513444 3.686330 47 H 8.268459 8.647570 10.346990 8.606373 6.854278 48 H 6.995146 7.489977 8.494200 6.867037 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190226 6.804924 4.131263 4.812826 22 C 6.620180 7.215324 1.368360 7.972830 8.486341 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705523 1.466535 9.215930 9.074609 25 C 4.521433 4.155536 7.319579 5.120161 4.788859 26 C 9.080992 9.059638 2.503940 10.442282 10.426595 27 C 8.057475 7.472855 2.471646 9.349194 8.840939 28 C 10.267259 10.042522 3.769099 11.619247 11.420358 29 C 9.370715 8.632023 3.747967 10.643853 9.987402 30 C 10.402840 9.856780 4.259227 11.716549 11.226898 31 C 11.743539 11.068675 5.686718 13.041338 12.426948 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947665 4.204129 4.614118 4.235900 5.206711 35 H 4.580965 3.791786 4.031487 5.600556 4.956725 36 H 3.415800 2.923457 5.315199 4.191083 3.782416 37 H 4.580922 4.559250 4.307628 5.533352 5.510792 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694757 7.032614 4.001128 5.209375 43 H 7.531527 8.246989 2.209022 8.875341 9.505987 44 H 5.390821 4.671945 8.060213 5.861214 5.188251 45 H 9.207632 9.455102 2.734137 10.574121 10.798559 46 H 7.291331 6.512904 2.653294 8.536380 7.867830 47 H 11.198418 11.070646 4.643283 12.560337 12.448110 48 H 9.705429 8.710581 4.612886 10.921157 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764654 8.792501 0.000000 24 C 7.847679 2.534264 9.728023 0.000000 25 C 2.083977 7.644005 5.216027 8.073973 0.000000 26 C 8.889424 3.026677 11.028800 1.398222 9.189531 27 C 8.047369 3.762481 9.668266 1.398191 7.930213 28 C 9.956610 4.405712 12.120126 2.416767 10.051007 29 C 9.210183 4.942933 10.891595 2.416757 8.909819 30 C 10.106901 5.207368 12.063352 2.792942 9.928110 31 C 11.354485 6.611674 13.326134 4.220453 11.030732 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608008 3.877967 34 H 2.645235 4.380479 5.192238 5.889995 4.125361 35 H 6.308970 4.833284 5.727492 4.808711 6.486179 36 H 5.978641 5.788417 4.315958 6.336003 6.422927 37 H 6.866788 4.696295 5.918202 5.337355 7.509299 38 H 3.743986 5.581979 5.059074 5.562391 3.225332 39 H 4.678721 7.179791 3.365265 7.308237 4.239169 40 H 4.578300 8.487911 2.155553 9.943332 5.812666 41 H 5.648258 9.350619 2.135559 9.735985 5.304306 42 H 1.077201 6.800835 4.889274 8.190654 3.140515 43 H 7.491644 1.076197 9.758718 2.940266 8.427000 44 H 3.124390 8.493806 5.744415 8.685461 1.076893 45 H 9.011162 2.731421 11.279798 2.155349 9.531884 46 H 7.442455 4.017649 8.758581 2.137561 7.220082 47 H 10.805605 5.067548 13.111051 3.397111 10.958419 48 H 9.558915 5.880371 11.036021 3.397147 9.038930 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363946 33 H 5.678152 4.916077 6.773070 6.146208 6.979746 34 H 6.899071 6.377900 8.126470 7.687822 8.479629 35 H 6.150590 4.565738 7.074608 5.743874 6.905385 36 H 7.639323 6.260880 8.677015 7.486552 8.615070 37 H 6.509504 5.482693 7.585326 6.720858 7.682253 38 H 6.873403 5.226648 7.725618 6.299156 7.480125 39 H 8.690661 6.897229 9.565419 7.963971 9.247129 40 H 11.112747 10.183003 12.338483 11.505095 12.523719 41 H 11.112523 9.370713 12.031880 10.437432 11.729575 42 H 9.166616 8.548638 10.314516 9.767945 10.593207 43 H 2.920526 4.305738 4.253357 5.305676 5.289063 44 H 9.803738 8.399836 10.562408 9.268886 10.321127 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294492 3.328522 0.000000 34 H 9.846683 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980761 2.482551 4.885744 4.825138 1.768737 38 H 8.647606 4.021465 2.527251 3.475705 3.438400 39 H 10.390678 4.256090 4.486577 4.652258 3.442166 40 H 13.875095 4.513951 6.118342 4.702631 6.487311 41 H 12.865168 5.744485 6.555638 6.209516 5.500865 42 H 11.887871 4.687308 3.638434 2.544113 6.700397 43 H 6.623421 5.160313 4.587252 5.141625 5.891205 44 H 11.334423 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840010 5.867567 6.891176 6.631556 46 H 4.589354 5.530700 4.446674 5.899260 3.688192 47 H 2.664816 8.941155 7.651606 8.952896 8.098484 48 H 2.666825 8.004641 6.646456 8.236686 5.947143 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023022 4.583698 2.405781 0.000000 40 H 5.021517 6.209489 5.975446 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214787 6.991690 4.554501 5.339755 4.212587 43 H 6.831470 5.670341 6.556937 8.231800 9.323965 44 H 7.098665 8.263757 3.744277 4.600368 6.581969 45 H 7.972316 6.748457 7.384603 9.197649 11.157184 46 H 5.406819 4.840946 4.341437 5.882841 9.420599 47 H 9.670491 8.509715 8.744780 10.619189 13.242990 48 H 7.709239 7.107671 6.403308 7.938111 11.838668 41 42 43 44 45 41 H 0.000000 42 H 6.130503 0.000000 43 H 10.389268 7.447226 0.000000 44 H 5.505678 4.152652 9.280187 0.000000 45 H 11.556805 9.167441 2.264005 10.224139 0.000000 46 H 8.351952 8.005106 4.767170 7.662373 4.279379 47 H 13.080870 11.118354 4.706556 11.477675 2.452030 48 H 10.373805 10.204497 6.322580 9.286234 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329172819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930813275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000003409 -0.000002043 2 9 0.000000104 -0.000003713 -0.000001455 3 9 0.000000431 -0.000000401 -0.000001866 4 8 -0.000000017 0.000001442 0.000000494 5 7 -0.000000781 -0.000001849 0.000002589 6 7 0.000000370 0.000000243 -0.000001184 7 7 -0.000001097 -0.000000260 0.000003819 8 7 -0.000001408 -0.000002355 0.000004612 9 7 -0.000000197 0.000005551 0.000002225 10 6 0.000000029 -0.000000388 -0.000000257 11 6 0.000000488 -0.000000651 -0.000002150 12 6 -0.000000411 -0.000001966 0.000001190 13 6 0.000000171 -0.000000367 -0.000000787 14 6 0.000000950 0.000001056 -0.000003414 15 6 0.000000295 -0.000001117 -0.000001672 16 6 0.000000210 -0.000002047 -0.000001319 17 6 0.000000232 0.000001272 -0.000000497 18 6 0.000000238 -0.000000559 -0.000000878 19 6 0.000000256 -0.000002104 -0.000001667 20 6 0.000000356 0.000001313 -0.000000904 21 6 -0.000001017 -0.000003181 0.000003346 22 6 0.000000176 -0.000002497 -0.000001349 23 6 0.000000366 -0.000000376 -0.000001576 24 6 0.000000116 0.000000710 -0.000000227 25 6 -0.000001208 -0.000000736 0.000004872 26 6 -0.000000150 0.000000044 -0.000000156 27 6 0.000000050 0.000002573 0.000000438 28 6 -0.000000059 0.000001220 0.000000860 29 6 -0.000000272 0.000003875 0.000000703 30 6 -0.000000165 0.000003193 0.000001113 31 6 0.000000412 0.000004610 0.000001431 32 1 0.000000572 -0.000001986 -0.000002810 33 1 -0.000000572 -0.000001667 0.000001669 34 1 -0.000000370 -0.000003382 0.000000497 35 1 0.000000871 0.000002301 -0.000002752 36 1 0.000001043 0.000001337 -0.000003693 37 1 0.000001274 0.000000736 -0.000004747 38 1 -0.000000359 0.000001474 0.000001771 39 1 0.000000199 0.000002591 -0.000000080 40 1 0.000000281 -0.000003431 -0.000002143 41 1 0.000000394 0.000002616 -0.000000782 42 1 -0.000000991 -0.000004584 0.000002600 43 1 0.000000026 -0.000003444 -0.000001203 44 1 -0.000001506 0.000000354 0.000005955 45 1 0.000000062 -0.000001378 -0.000000563 46 1 0.000000217 0.000003127 0.000000156 47 1 -0.000000009 0.000000825 0.000000598 48 1 0.000000109 0.000005384 0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005955 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000057 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -2.64D-11 DEPred=-1.27D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00289 0.00372 0.00436 0.00593 Eigenvalues --- 0.00759 0.00912 0.01111 0.01507 0.01586 Eigenvalues --- 0.01840 0.01872 0.01956 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02205 0.02221 0.02234 Eigenvalues --- 0.02244 0.02246 0.02255 0.02282 0.02295 Eigenvalues --- 0.02296 0.02314 0.02319 0.02333 0.02458 Eigenvalues --- 0.02551 0.02617 0.03110 0.03363 0.04077 Eigenvalues --- 0.04844 0.05038 0.05170 0.05508 0.05661 Eigenvalues --- 0.05769 0.05860 0.06004 0.06525 0.07164 Eigenvalues --- 0.07460 0.07862 0.08324 0.09289 0.12761 Eigenvalues --- 0.14717 0.15516 0.15769 0.15961 0.15992 Eigenvalues --- 0.15998 0.16001 0.16004 0.16014 0.16019 Eigenvalues --- 0.16056 0.16114 0.16178 0.16937 0.17590 Eigenvalues --- 0.18275 0.18933 0.20757 0.21947 0.22289 Eigenvalues --- 0.22454 0.23051 0.23278 0.23853 0.23976 Eigenvalues --- 0.24704 0.24739 0.24822 0.25010 0.25183 Eigenvalues --- 0.25280 0.25746 0.26509 0.26654 0.27514 Eigenvalues --- 0.28543 0.29434 0.29977 0.30906 0.32022 Eigenvalues --- 0.32890 0.33332 0.33489 0.34708 0.34944 Eigenvalues --- 0.34996 0.35031 0.35299 0.35399 0.35897 Eigenvalues --- 0.35932 0.35962 0.36019 0.36063 0.36110 Eigenvalues --- 0.36202 0.36285 0.36478 0.36562 0.36757 Eigenvalues --- 0.37827 0.39925 0.41382 0.42556 0.42930 Eigenvalues --- 0.43695 0.44271 0.45256 0.46107 0.46954 Eigenvalues --- 0.47184 0.47411 0.47783 0.48092 0.48322 Eigenvalues --- 0.48888 0.49545 0.50122 0.52610 0.53831 Eigenvalues --- 0.54156 0.54945 0.56442 0.58632 0.61094 Eigenvalues --- 0.65746 0.68975 1.29054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.65836094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19328194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.259873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733179 -1.597356 2.605466 2 9 0 -3.552187 -0.914067 1.745990 3 9 0 -6.931282 -0.946148 -1.482567 4 8 0 -0.781814 0.289156 -1.229443 5 7 0 -2.155309 1.985555 0.792022 6 7 0 1.555542 -1.055272 0.244775 7 7 0 -1.943805 2.720308 -0.320356 8 7 0 -3.759581 3.467986 0.783480 9 7 0 8.629790 0.828612 -1.738297 10 6 0 -1.498918 -0.196731 -0.124181 11 6 0 -0.868849 -1.561543 0.269898 12 6 0 -1.356848 0.807928 1.038775 13 6 0 -2.968063 -0.400398 -0.484620 14 6 0 -0.773314 -2.487962 -0.938989 15 6 0 0.484335 -1.383589 0.891244 16 6 0 -3.928507 -0.752137 0.455814 17 6 0 -3.410418 -0.241557 -1.794936 18 6 0 2.646534 -0.947047 1.074615 19 6 0 -5.262379 -0.941236 0.156326 20 6 0 -4.740109 -0.422365 -2.148871 21 6 0 -3.247904 2.435177 1.424832 22 6 0 2.385726 -1.203390 2.393203 23 6 0 -5.644080 -0.769078 -1.162291 24 6 0 3.940025 -0.573324 0.493292 25 6 0 -2.930762 3.596649 -0.276156 26 6 0 5.115876 -0.571076 1.249859 27 6 0 4.002989 -0.207998 -0.854860 28 6 0 6.321943 -0.210237 0.681438 29 6 0 5.204964 0.153668 -1.433397 30 6 0 6.373600 0.155456 -0.667364 31 6 0 7.618514 0.527067 -1.258877 32 1 0 -1.530345 -1.997887 1.019768 33 1 0 -0.309769 1.097443 1.110566 34 1 0 -1.677479 0.381427 1.984426 35 1 0 -0.088056 -2.064657 -1.668720 36 1 0 -1.750484 -2.615730 -1.401900 37 1 0 -0.402027 -3.464970 -0.634807 38 1 0 -1.000099 1.231848 -1.316859 39 1 0 -2.680059 0.024152 -2.544455 40 1 0 -5.973702 -1.208727 0.922047 41 1 0 -5.077596 -0.298353 -3.166818 42 1 0 -3.619577 1.987760 2.331496 43 1 0 3.059513 -1.180740 3.232070 44 1 0 -3.047984 4.353596 -1.033117 45 1 0 5.093727 -0.861427 2.290929 46 1 0 3.092482 -0.211869 -1.435487 47 1 0 7.227127 -0.212459 1.271175 48 1 0 5.247036 0.436356 -2.475358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423793 0.000000 3 F 8.710915 4.673638 0.000000 4 O 4.534386 4.239800 6.277420 0.000000 5 N 4.946635 3.356952 6.048020 2.974993 0.000000 6 N 2.557928 5.325643 8.661512 3.073115 4.828719 7 N 5.862499 4.479437 6.298298 2.843794 1.349808 8 N 7.011577 4.491305 5.888907 4.798324 2.184344 9 N 9.333278 12.789752 15.664039 9.440775 11.138196 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130236 6.340578 2.383418 3.809134 12 C 3.550792 2.878356 6.364610 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172336 6.371282 2.792278 4.991860 15 C 1.745330 4.152656 7.798571 2.983039 4.281203 16 C 5.202568 1.353659 3.579331 3.718341 3.279059 17 C 6.194443 3.607011 3.604234 2.740620 3.636988 18 C 2.535220 6.235060 9.913311 4.311664 5.633624 19 C 6.509646 2.335064 2.339067 4.848678 4.315565 20 C 7.344467 4.101569 2.349372 4.125494 4.596533 21 C 5.788284 3.378337 5.783909 4.210960 1.340288 22 C 1.712068 5.980084 10.094276 5.038310 5.775306 23 C 7.453286 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603855 11.055692 5.099750 6.617417 25 C 6.978961 4.982148 6.172243 4.057862 2.082776 26 C 4.700953 8.689022 12.358837 6.455206 7.721147 27 C 4.959418 8.021449 10.977120 4.825124 6.741553 28 C 6.071266 9.956259 13.448882 7.373209 8.757713 29 C 6.274979 9.377433 12.186077 5.991783 7.904551 30 C 6.752638 10.270803 13.375274 7.178701 8.844284 31 C 8.176439 11.657214 14.625900 8.403748 10.092621 32 H 2.792562 2.406223 6.044663 3.293906 4.038597 33 H 3.253369 3.868231 7.398989 2.520277 2.072735 34 H 3.180023 2.291220 6.433113 3.337616 2.055085 35 H 4.377381 4.998430 6.936530 2.492930 5.170397 36 H 4.823344 4.006370 5.443774 3.066990 5.113610 37 H 3.908458 4.700937 7.049421 3.819855 5.900684 38 H 5.137439 4.527598 6.320605 0.971575 2.519914 39 H 6.387579 4.477586 4.487982 2.324396 3.905707 40 H 6.925835 2.574771 2.601552 5.816207 4.980007 41 H 8.292875 5.180893 2.586985 4.748929 5.424796 42 H 5.645759 2.961073 5.841427 4.859880 2.124632 43 H 2.445002 6.781897 11.049834 6.068071 6.570664 44 H 7.934123 5.977117 6.585537 4.657654 3.120195 45 H 4.433385 8.663230 12.603463 6.945419 7.930987 46 H 4.880081 7.400440 10.050732 3.911988 6.109811 47 H 6.772712 10.812553 14.442366 8.405227 9.648366 48 H 7.094059 9.852398 12.296682 6.158004 8.238356 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000042 2.252669 0.000000 9 N 7.584628 10.834666 12.915965 0.000000 10 C 3.194205 2.957283 4.400522 10.307639 0.000000 11 C 2.476815 4.454007 5.823767 9.998491 1.554026 12 C 3.547388 2.418461 3.593634 10.365592 1.543370 13 C 4.628593 3.288601 4.147164 11.729977 1.526363 14 C 2.979508 5.373903 6.881715 10.002846 2.537746 15 C 1.293521 4.919940 6.446721 8.840631 2.524482 16 C 5.496474 4.074231 4.236194 12.846156 2.558862 17 C 5.429854 3.619114 4.531098 12.087807 2.539147 18 C 1.374995 6.038762 7.785601 6.845786 4.380052 19 C 6.819448 4.964581 4.700315 14.132032 3.846636 20 C 6.765008 4.586848 4.969401 13.434571 3.828263 21 C 6.053830 2.197193 1.319030 12.396211 3.519280 22 C 2.308005 6.442333 7.885288 7.758007 4.737198 23 C 7.341410 5.155260 5.028923 14.374553 4.311337 24 C 2.445362 6.791869 8.700593 5.379527 5.486820 25 C 6.483723 1.320611 1.351415 11.976905 4.057463 26 C 3.731035 7.945935 9.762442 4.820353 6.766359 27 C 2.813729 6.650190 8.743827 4.823102 5.550225 28 C 4.860384 8.826906 10.732048 3.501498 7.862255 29 C 4.194768 7.676679 9.811336 3.503990 6.839507 30 C 5.050895 8.710804 10.759143 2.586587 7.899089 31 C 6.443942 9.855408 11.928171 1.159075 9.216234 32 H 3.318409 4.922220 5.907715 10.900659 2.133957 33 H 2.977106 2.711328 4.198531 9.386373 2.147920 34 H 3.942450 3.294437 3.912066 10.968065 2.193712 35 H 2.716935 5.306391 7.078384 9.185679 2.804511 36 H 4.009536 5.447974 6.769339 10.941972 2.747255 37 H 3.226823 6.382290 7.832661 10.061126 3.485011 38 H 3.768410 2.024626 4.126315 9.647537 1.926691 39 H 5.185101 3.571826 4.909227 11.367046 2.702149 40 H 7.561201 5.763762 5.176213 14.982996 4.705574 41 H 7.497360 5.199548 5.614920 13.827623 4.698394 42 H 6.355808 3.221359 2.146398 12.959700 3.911463 43 H 3.346879 7.271251 8.608501 7.731108 5.745606 44 H 7.216738 2.096394 2.142592 12.218559 4.891957 45 H 4.091830 8.317120 9.969818 5.620911 7.052485 46 H 2.428332 5.933411 8.088011 5.642347 4.775009 47 H 5.825007 9.759103 11.597037 3.479687 8.836918 48 H 4.821951 7.846570 10.046390 3.484271 7.171940 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866089 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861840 4.479008 17 C 3.530648 3.653558 1.392063 3.568375 4.867125 18 C 3.658291 4.371303 5.852669 4.257274 2.213436 19 C 4.438556 4.369378 2.442786 4.872758 5.810379 20 C 4.704766 4.808447 2.431124 4.633138 6.120544 21 C 4.792447 2.524494 3.429986 5.995710 5.366311 22 C 3.902430 4.459455 6.131046 4.767931 2.429741 23 C 5.047970 5.070700 2.785001 5.169989 6.492465 24 C 4.914443 5.501116 6.979104 5.285153 3.571651 25 C 5.581810 3.461678 4.002654 6.489717 6.150487 26 C 6.144777 6.621357 8.269681 6.568719 4.715926 27 C 5.179958 5.774583 6.983528 5.293240 4.100222 28 C 7.328224 7.754236 9.364831 7.626040 5.958056 29 C 6.537152 7.042518 8.246547 6.554575 5.481920 30 C 7.501973 7.943327 9.359969 7.624947 6.283419 31 C 8.873261 9.269045 10.655293 8.922752 7.692212 32 H 1.091000 2.811239 2.623392 2.156386 2.110170 33 H 2.844205 1.088737 3.443061 4.155801 2.614235 34 H 2.714521 1.085801 2.893621 4.194909 2.997294 35 H 2.149651 4.146337 3.530764 1.086864 2.710148 36 H 2.164139 4.222947 2.689163 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728849 38 H 3.215285 2.419915 2.688816 3.745825 3.730921 39 H 3.703443 3.899324 2.122760 3.538914 4.878437 40 H 5.158421 5.039432 3.415549 5.669562 6.460478 41 H 5.578550 5.723184 3.413903 5.318313 6.969984 42 H 4.941077 2.860607 3.749436 6.231321 5.502946 43 H 4.934724 5.316916 7.124212 5.813530 3.485994 44 H 6.437029 4.441220 4.786198 7.210402 7.006834 45 H 6.334591 6.779716 8.538658 6.892036 4.845437 46 H 4.519082 5.192158 6.137581 4.513479 3.686331 47 H 8.268458 8.647533 10.346982 8.606381 6.854278 48 H 6.995147 7.489892 8.494178 6.867073 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606972 6.739340 0.000000 19 C 1.380096 2.779701 7.962047 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190253 6.804887 4.131269 4.812855 22 C 6.620170 7.215326 1.368360 7.972819 8.486340 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870654 7.705522 1.466535 9.215918 9.074610 25 C 4.521418 4.155549 7.319562 5.120145 4.788869 26 C 9.080978 9.059639 2.503940 10.442270 10.426597 27 C 8.057456 7.472849 2.471646 9.349181 8.840938 28 C 10.267243 10.042522 3.769098 11.619234 11.420360 29 C 9.370693 8.632017 3.747967 10.643838 9.987401 30 C 10.402820 9.856776 4.259227 11.716535 11.226898 31 C 11.743518 11.068671 5.686719 13.041323 12.426949 32 H 2.760638 3.813389 4.307389 3.973678 4.777565 33 H 4.116420 4.455209 3.594574 5.440141 5.706282 34 H 2.947669 4.204137 4.614075 4.235905 5.206720 35 H 4.580984 3.791796 4.031491 5.600579 4.956739 36 H 3.415826 2.923450 5.315205 4.191110 3.782417 37 H 4.580937 4.559245 4.307643 5.533366 5.510789 38 H 3.956531 2.865156 4.874901 5.005956 4.173288 39 H 3.341087 1.079724 6.512564 3.859349 2.144684 40 H 2.146781 3.858477 8.625557 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334765 4.694789 7.032566 4.001147 5.209412 43 H 7.531516 8.246992 2.209022 8.875328 9.505986 44 H 5.390802 4.671954 8.060203 5.861192 5.188255 45 H 9.207622 9.455105 2.734137 10.574111 10.798561 46 H 7.291310 6.512895 2.653293 8.536366 7.867827 47 H 11.198403 11.070648 4.643284 12.560324 12.448112 48 H 9.705405 8.710571 4.612886 10.921141 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776039 0.000000 23 C 4.764674 8.792494 0.000000 24 C 7.847622 2.534264 9.728019 0.000000 25 C 2.083977 7.644011 5.216023 8.073936 0.000000 26 C 8.889375 3.026677 11.028796 1.398222 9.189507 27 C 8.047286 3.762480 9.668261 1.398191 7.930142 28 C 9.956546 4.405712 12.120121 2.416767 10.050966 29 C 9.210088 4.942932 10.891589 2.416757 8.909734 30 C 10.106817 5.207367 12.063347 2.792942 9.928042 31 C 11.354392 6.611674 13.326129 4.220454 11.030653 32 H 4.771388 4.225300 4.816033 5.677280 5.910958 33 H 3.243599 3.768911 6.091359 4.607954 3.877968 34 H 2.645235 4.380455 5.192246 5.889939 4.125361 35 H 6.308978 4.833281 5.727512 4.808722 6.486185 36 H 5.978657 5.788415 4.315974 6.336014 6.422929 37 H 6.866794 4.696292 5.918209 5.337382 7.509301 38 H 3.743995 5.582003 5.059066 5.562384 3.225338 39 H 4.678753 7.179798 3.365265 7.308242 4.239194 40 H 4.578298 8.487896 2.155553 9.943318 5.812643 41 H 5.648293 9.350621 2.135559 9.735990 5.304324 42 H 1.077201 6.800802 4.889306 8.190588 3.140516 43 H 7.491627 1.076197 9.758710 2.940266 8.427010 44 H 3.124390 8.493819 5.744405 8.685432 1.076893 45 H 9.011133 2.731422 11.279794 2.155349 9.531883 46 H 7.442364 4.017647 8.758575 2.137561 7.219996 47 H 10.805547 5.067549 13.111047 3.397111 10.958387 48 H 9.558806 5.880370 11.036015 3.397147 9.038824 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398452 1.397326 0.000000 31 C 3.709834 3.711545 2.447352 2.448491 1.427513 32 H 6.801543 6.110297 8.060309 7.484090 8.363949 33 H 5.678114 4.915990 6.773018 6.146115 6.979670 34 H 6.899024 6.377828 8.126413 7.687744 8.479559 35 H 6.150594 4.565764 7.074617 5.743901 6.905404 36 H 7.639329 6.260901 8.677025 7.486576 8.615088 37 H 6.509520 5.482742 7.585351 6.720910 7.682295 38 H 6.873407 5.226614 7.725613 6.299116 7.480100 39 H 8.690668 6.897228 9.565425 7.963969 9.247131 40 H 11.112732 10.182987 12.338467 11.505078 12.523701 41 H 11.112529 9.370717 12.031887 10.437438 11.729582 42 H 9.166554 8.548551 10.314441 9.767847 10.593115 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803723 8.399770 10.562376 9.268806 10.321065 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760596 0.000000 33 H 8.294411 3.328531 0.000000 34 H 9.846609 2.571644 1.773962 0.000000 35 H 8.141021 3.051660 4.215740 4.674941 0.000000 36 H 9.883104 2.508918 4.709119 4.522774 1.771593 37 H 8.980807 2.482550 4.885740 4.825136 1.768737 38 H 8.647576 4.021465 2.527253 3.475707 3.438397 39 H 10.390680 4.256075 4.486580 4.652266 3.442167 40 H 13.875076 4.513950 6.118342 4.702635 6.487335 41 H 12.865176 5.744468 6.555641 6.209526 5.500876 42 H 11.887770 4.687313 3.638429 2.544112 6.700407 43 H 6.623420 5.160311 4.587261 5.141603 5.891201 44 H 11.334348 6.845356 4.764003 5.173197 7.096417 45 H 4.572044 6.840009 5.867554 6.891144 6.631550 46 H 4.589355 5.530703 4.446571 5.899181 3.688230 47 H 2.664816 8.941156 7.651564 8.952845 8.098489 48 H 2.666826 8.004645 6.646350 8.236601 5.947180 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920991 4.783616 0.000000 39 H 3.022999 4.583684 2.405782 0.000000 40 H 5.021549 6.209509 5.975436 4.938088 0.000000 41 H 4.422087 6.188658 4.731791 2.497905 4.283761 42 H 6.214811 6.991698 4.554510 5.339789 4.212598 43 H 6.831468 5.670336 6.556965 8.231810 9.323946 44 H 7.098663 8.263759 3.744282 4.600390 6.581940 45 H 7.972314 6.748457 7.384622 9.197659 11.157170 46 H 5.406847 4.841007 4.341384 5.882835 9.420584 47 H 9.670498 8.509734 8.744781 10.619197 13.242973 48 H 7.709270 7.107734 6.403251 7.938106 11.838650 41 42 43 44 45 41 H 0.000000 42 H 6.130545 0.000000 43 H 10.389270 7.447192 0.000000 44 H 5.505691 4.152652 9.280205 0.000000 45 H 11.556810 9.167397 2.264008 10.224147 0.000000 46 H 8.351956 8.005015 4.767167 7.662290 4.279379 47 H 13.080878 11.118283 4.706557 11.477653 2.452030 48 H 10.373811 10.204388 6.322578 9.286128 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341415940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943056403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003415 -0.000001958 2 9 0.000000112 -0.000003721 -0.000001596 3 9 0.000000443 -0.000000407 -0.000001910 4 8 0.000000024 0.000001416 0.000000422 5 7 -0.000000948 -0.000001866 0.000002999 6 7 0.000000257 0.000000184 -0.000001160 7 7 -0.000000764 -0.000000318 0.000003707 8 7 -0.000001334 -0.000002627 0.000004723 9 7 -0.000000224 0.000005464 0.000002224 10 6 0.000000018 -0.000000382 -0.000000151 11 6 0.000000484 -0.000000738 -0.000002106 12 6 -0.000000522 -0.000001928 0.000001117 13 6 0.000000125 -0.000000423 -0.000000634 14 6 0.000000962 0.000001053 -0.000003428 15 6 0.000000491 -0.000000983 -0.000001815 16 6 0.000000069 -0.000002085 -0.000001261 17 6 0.000000287 0.000001346 -0.000000519 18 6 0.000000031 -0.000000605 -0.000001026 19 6 0.000000345 -0.000002097 -0.000001758 20 6 0.000000217 0.000001299 -0.000000960 21 6 -0.000001036 -0.000003216 0.000003007 22 6 0.000000097 -0.000002490 -0.000001134 23 6 0.000000410 -0.000000418 -0.000001316 24 6 0.000000119 0.000000731 -0.000000294 25 6 -0.000001484 -0.000000520 0.000004985 26 6 0.000000273 0.000000142 -0.000000089 27 6 0.000000201 0.000002673 0.000000102 28 6 -0.000000006 0.000001391 0.000000193 29 6 0.000000385 0.000003877 0.000001096 30 6 -0.000000012 0.000003213 0.000000983 31 6 -0.000000422 0.000004450 0.000001830 32 1 0.000000596 -0.000002000 -0.000002809 33 1 -0.000000511 -0.000001685 0.000001647 34 1 -0.000000387 -0.000003351 0.000000497 35 1 0.000000864 0.000002303 -0.000002750 36 1 0.000001026 0.000001344 -0.000003696 37 1 0.000001259 0.000000743 -0.000004745 38 1 -0.000000328 0.000001542 0.000001794 39 1 0.000000251 0.000002633 -0.000000131 40 1 0.000000349 -0.000003436 -0.000002187 41 1 0.000000378 0.000002636 -0.000000819 42 1 -0.000000960 -0.000004474 0.000002492 43 1 0.000000087 -0.000003444 -0.000001154 44 1 -0.000001478 0.000000375 0.000005927 45 1 0.000000017 -0.000001402 -0.000000483 46 1 0.000000151 0.000003111 0.000000184 47 1 -0.000000166 0.000000790 0.000000586 48 1 0.000000020 0.000005315 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000065 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -4.55D-13 DEPred=-1.26D-11 R= 3.61D-02 Trust test= 3.61D-02 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00211 0.00378 0.00461 0.00601 Eigenvalues --- 0.00791 0.00925 0.01128 0.01515 0.01590 Eigenvalues --- 0.01841 0.01884 0.01955 0.02116 0.02121 Eigenvalues --- 0.02180 0.02186 0.02207 0.02225 0.02237 Eigenvalues --- 0.02245 0.02253 0.02255 0.02281 0.02294 Eigenvalues --- 0.02298 0.02314 0.02320 0.02332 0.02444 Eigenvalues --- 0.02547 0.02685 0.03106 0.03373 0.04082 Eigenvalues --- 0.04867 0.05127 0.05175 0.05513 0.05668 Eigenvalues --- 0.05772 0.05927 0.06058 0.06555 0.07193 Eigenvalues --- 0.07528 0.07875 0.08338 0.09349 0.12771 Eigenvalues --- 0.14998 0.15540 0.15746 0.15976 0.15995 Eigenvalues --- 0.16000 0.16003 0.16011 0.16017 0.16019 Eigenvalues --- 0.16059 0.16114 0.16187 0.16970 0.17615 Eigenvalues --- 0.18282 0.18958 0.20856 0.21952 0.22285 Eigenvalues --- 0.22471 0.23118 0.23347 0.23861 0.24033 Eigenvalues --- 0.24728 0.24796 0.24828 0.25023 0.25176 Eigenvalues --- 0.25282 0.25745 0.26611 0.26692 0.27531 Eigenvalues --- 0.28527 0.29445 0.29991 0.31042 0.32056 Eigenvalues --- 0.32896 0.33402 0.33511 0.34713 0.34945 Eigenvalues --- 0.34996 0.35030 0.35304 0.35425 0.35896 Eigenvalues --- 0.35933 0.35967 0.36032 0.36065 0.36118 Eigenvalues --- 0.36203 0.36288 0.36501 0.36567 0.36787 Eigenvalues --- 0.37899 0.40087 0.41607 0.42861 0.42950 Eigenvalues --- 0.43615 0.44468 0.45328 0.46130 0.46850 Eigenvalues --- 0.47092 0.47415 0.47744 0.48088 0.48320 Eigenvalues --- 0.48987 0.49598 0.50062 0.52663 0.53727 Eigenvalues --- 0.54078 0.54946 0.56527 0.58754 0.61127 Eigenvalues --- 0.65865 0.68990 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.36739652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37456 0.62544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.698789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597331 2.605469 2 9 0 -3.552191 -0.914092 1.745983 3 9 0 -6.931275 -0.946158 -1.482586 4 8 0 -0.781814 0.289175 -1.229428 5 7 0 -2.155327 1.985555 0.792038 6 7 0 1.555547 -1.055265 0.244775 7 7 0 -1.943816 2.720317 -0.320333 8 7 0 -3.759609 3.467975 0.783489 9 7 0 8.629805 0.828565 -1.738314 10 6 0 -1.498920 -0.196722 -0.124173 11 6 0 -0.868845 -1.561533 0.269899 12 6 0 -1.356862 0.807931 1.038790 13 6 0 -2.968063 -0.400395 -0.484619 14 6 0 -0.773307 -2.487946 -0.938992 15 6 0 0.484339 -1.383576 0.891245 16 6 0 -3.928508 -0.752151 0.455807 17 6 0 -3.410414 -0.241541 -1.794936 18 6 0 2.646539 -0.947036 1.074614 19 6 0 -5.262377 -0.941255 0.156313 20 6 0 -4.740103 -0.422353 -2.148877 21 6 0 -3.247932 2.435165 1.424839 22 6 0 2.385729 -1.203369 2.393204 23 6 0 -5.644075 -0.769083 -1.162304 24 6 0 3.940032 -0.573322 0.493288 25 6 0 -2.930780 3.596651 -0.276137 26 6 0 5.115878 -0.571050 1.249862 27 6 0 4.003002 -0.208032 -0.854872 28 6 0 6.321947 -0.210224 0.681437 29 6 0 5.204978 0.153622 -1.433413 30 6 0 6.373610 0.155433 -0.667374 31 6 0 7.618526 0.527031 -1.258890 32 1 0 -1.530338 -1.997885 1.019768 33 1 0 -0.309785 1.097450 1.110589 34 1 0 -1.677498 0.381423 1.984436 35 1 0 -0.088052 -2.064634 -1.668723 36 1 0 -1.750477 -2.615718 -1.401902 37 1 0 -0.402013 -3.464954 -0.634815 38 1 0 -1.000100 1.231868 -1.316838 39 1 0 -2.680054 0.024181 -2.544449 40 1 0 -5.973702 -1.208759 0.922028 41 1 0 -5.077588 -0.298331 -3.166823 42 1 0 -3.619611 1.987740 2.331496 43 1 0 3.059516 -1.180715 3.232071 44 1 0 -3.047998 4.353603 -1.033094 45 1 0 5.093725 -0.861372 2.290940 46 1 0 3.092498 -0.211921 -1.435505 47 1 0 7.227128 -0.212427 1.271180 48 1 0 5.247056 0.436283 -2.475381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423793 0.000000 3 F 8.710918 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946624 3.356962 6.048019 2.974991 0.000000 6 N 2.557928 5.325649 8.661513 3.073117 4.828734 7 N 5.862484 4.479449 6.298303 2.843793 1.349808 8 N 7.011569 4.491317 5.888898 4.798319 2.184344 9 N 9.333278 12.789769 15.664043 9.440788 11.138239 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550781 2.878359 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172326 6.371277 2.792280 4.991860 15 C 1.745330 4.152658 7.798573 2.983034 4.281206 16 C 5.202569 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235068 9.913313 4.311662 5.633636 19 C 6.509648 2.335064 2.339067 4.848679 4.315568 20 C 7.344468 4.101569 2.349372 4.125495 4.596528 21 C 5.788279 3.378347 5.783898 4.210956 1.340288 22 C 1.712068 5.980090 10.094279 5.038302 5.775306 23 C 7.453288 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603865 11.055695 5.099753 6.617439 25 C 6.978948 4.982161 6.172244 4.057859 2.082776 26 C 4.700953 8.689030 12.358838 6.455203 7.721157 27 C 4.959419 8.021465 10.977124 4.825139 6.741599 28 C 6.071266 9.956269 13.448884 7.373210 8.757731 29 C 6.274980 9.377451 12.186081 5.991800 7.904601 30 C 6.752638 10.270818 13.375277 7.178711 8.844320 31 C 8.176439 11.657230 14.625903 8.403759 10.092661 32 H 2.792563 2.406218 6.044669 3.293906 4.038597 33 H 3.253350 3.868233 7.398988 2.520278 2.072735 34 H 3.180019 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998421 6.936521 2.492930 5.170397 36 H 4.823348 4.006355 5.443768 3.066995 5.113608 37 H 3.908468 4.700927 7.049418 3.819855 5.900684 38 H 5.137423 4.527602 6.320609 0.971575 2.519911 39 H 6.387576 4.477586 4.487982 2.324396 3.905698 40 H 6.925838 2.574770 2.601552 5.816207 4.980013 41 H 8.292876 5.180893 2.586985 4.748930 5.424788 42 H 5.645759 2.961081 5.841412 4.859876 2.124632 43 H 2.445002 6.781904 11.049837 6.068061 6.570663 44 H 7.934108 5.977130 6.585540 4.657651 3.120195 45 H 4.433385 8.663233 12.603463 6.945409 7.930980 46 H 4.880082 7.400459 10.050738 3.912015 6.109871 47 H 6.772712 10.812561 14.442366 8.405224 9.648376 48 H 7.094060 9.852419 12.296687 6.158028 8.238419 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584628 10.834706 12.916019 0.000000 10 C 3.194211 2.957284 4.400519 10.307654 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547405 2.418461 3.593634 10.365628 1.543370 13 C 4.628597 3.288605 4.147159 11.729988 1.526363 14 C 2.979503 5.373904 6.881710 10.002833 2.537746 15 C 1.293521 4.919939 6.446724 8.840631 2.524483 16 C 5.496478 4.074240 4.236197 12.846169 2.558862 17 C 5.429856 3.619112 4.531083 12.087812 2.539147 18 C 1.374995 6.038767 7.785615 6.845786 4.380056 19 C 6.819451 4.964590 4.700316 14.132041 3.846636 20 C 6.765009 4.586848 4.969385 13.434574 3.828263 21 C 6.053847 2.197193 1.319030 12.396263 3.519277 22 C 2.308005 6.442325 7.885291 7.758007 4.737196 23 C 7.341412 5.155264 5.028915 14.374558 4.311337 24 C 2.445362 6.791885 8.700619 5.379527 5.486828 25 C 6.483734 1.320611 1.351415 11.976952 4.057462 26 C 3.731036 7.945936 9.762454 4.820352 6.766362 27 C 2.813728 6.650233 8.743877 4.823101 5.550243 28 C 4.860385 8.826916 10.732070 3.501498 7.862261 29 C 4.194768 7.676727 9.811392 3.503990 6.839525 30 C 5.050895 8.710835 10.759185 2.586587 7.899102 31 C 6.443942 9.855445 11.928220 1.159075 9.216248 32 H 3.318408 4.922222 5.907715 10.900658 2.133958 33 H 2.977126 2.711327 4.198532 9.386416 2.147920 34 H 3.942470 3.294437 3.912066 10.968103 2.193712 35 H 2.716931 5.306390 7.078378 9.185667 2.804510 36 H 4.009532 5.447976 6.769332 10.941961 2.747255 37 H 3.226812 6.382291 7.832658 10.061101 3.485010 38 H 3.768413 2.024625 4.126310 9.647557 1.926691 39 H 5.185102 3.571819 4.909208 11.367049 2.702149 40 H 7.561204 5.763773 5.176219 14.983007 4.705574 41 H 7.497361 5.199545 5.614899 13.827623 4.698394 42 H 6.355828 3.221359 2.146397 12.959754 3.911459 43 H 3.346880 7.271242 8.608504 7.731109 5.745603 44 H 7.216746 2.096394 2.142592 12.218605 4.891956 45 H 4.091832 8.317104 9.969813 5.620911 7.052481 46 H 2.428330 5.933472 8.088074 5.642346 4.775033 47 H 5.825008 9.759104 11.597051 3.479687 8.836921 48 H 4.821950 7.846635 10.046462 3.484271 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530651 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810380 20 C 4.704769 4.808444 2.431123 4.633138 6.120546 21 C 4.792446 2.524494 3.429980 5.995706 5.366316 22 C 3.902430 4.459457 6.131046 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169985 6.492467 24 C 4.914443 5.501138 6.979110 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150487 26 C 6.144778 6.621368 8.269683 6.568720 4.715926 27 C 5.179958 5.774624 6.983540 5.293223 4.100221 28 C 7.328225 7.754254 9.364835 7.626037 5.958057 29 C 6.537152 7.042561 8.246560 6.554558 5.481920 30 C 7.501973 7.943359 9.359978 7.624936 6.283419 31 C 8.873261 9.269080 10.655303 8.922740 7.692212 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878438 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578553 5.723180 3.413903 5.318316 6.969986 42 H 4.941077 2.860607 3.749428 6.231316 5.502954 43 H 4.934724 5.316916 7.124212 5.813532 3.485994 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334593 6.779714 8.538656 6.892043 4.845439 46 H 4.519081 5.192209 6.137597 4.513454 3.686330 47 H 8.268459 8.647544 10.346984 8.606381 6.854279 48 H 6.995146 7.489943 8.494194 6.867050 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739341 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400175 4.190239 6.804904 4.131266 4.812840 22 C 6.620174 7.215325 1.368360 7.972824 8.486340 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705524 1.466535 9.215924 9.074611 25 C 4.521425 4.155541 7.319570 5.120152 4.788862 26 C 9.080983 9.059638 2.503940 10.442274 10.426596 27 C 8.057468 7.472856 2.471646 9.349190 8.840942 28 C 10.267250 10.042523 3.769099 11.619239 11.420360 29 C 9.370707 8.632025 3.747967 10.643849 9.987406 30 C 10.402830 9.856780 4.259227 11.716543 11.226901 31 C 11.743530 11.068676 5.686719 13.041332 12.426952 32 H 2.760638 3.813396 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594589 5.440141 5.706280 34 H 2.947667 4.204133 4.614095 4.235902 5.206715 35 H 4.580975 3.791792 4.031490 5.600569 4.956734 36 H 3.415814 2.923454 5.315202 4.191098 3.782418 37 H 4.580930 4.559248 4.307636 5.533360 5.510791 38 H 3.956535 2.865158 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334760 4.694773 7.032588 4.001139 5.209394 43 H 7.531520 8.246990 2.209022 8.875333 9.505986 44 H 5.390811 4.671947 8.060208 5.861201 5.188250 45 H 9.207623 9.455102 2.734137 10.574112 10.798559 46 H 7.291326 6.512906 2.653294 8.536378 7.867834 47 H 11.198408 11.070647 4.643284 12.560328 12.448111 48 H 9.705421 8.710582 4.612886 10.921154 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776045 0.000000 23 C 4.764664 8.792497 0.000000 24 C 7.847649 2.534264 9.728022 0.000000 25 C 2.083976 7.644007 5.216023 8.073955 0.000000 26 C 8.889391 3.026677 11.028797 1.398222 9.189512 27 C 8.047336 3.762482 9.668267 1.398191 7.930188 28 C 9.956571 4.405711 12.120123 2.416767 10.050980 29 C 9.210143 4.942933 10.891595 2.416757 8.909787 30 C 10.106859 5.207367 12.063351 2.792942 9.928078 31 C 11.354439 6.611675 13.326134 4.220454 11.030696 32 H 4.771387 4.225301 4.816038 5.677280 5.910960 33 H 3.243600 3.768908 6.091358 4.607980 3.877968 34 H 2.645235 4.380465 5.192241 5.889966 4.125361 35 H 6.308974 4.833283 5.727504 4.808717 6.486181 36 H 5.978650 5.788416 4.315967 6.336009 6.422927 37 H 6.866792 4.696294 5.918207 5.337369 7.509299 38 H 3.743990 5.581991 5.059070 5.562388 3.225335 39 H 4.678737 7.179795 3.365265 7.308242 4.239180 40 H 4.578299 8.487901 2.155553 9.943325 5.812654 41 H 5.648275 9.350620 2.135559 9.735990 5.304313 42 H 1.077201 6.800816 4.889291 8.190620 3.140515 43 H 7.491633 1.076197 9.758713 2.940266 8.427004 44 H 3.124390 8.493812 5.744408 8.685447 1.076893 45 H 9.011133 2.731421 11.279794 2.155349 9.531869 46 H 7.442424 4.017649 8.758583 2.137561 7.220058 47 H 10.805565 5.067548 13.111048 3.397111 10.958392 48 H 9.558873 5.880371 11.036023 3.397147 9.038894 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448491 1.427513 32 H 6.801544 6.110295 8.060309 7.484088 8.363948 33 H 5.678126 4.916040 6.773038 6.146167 6.979708 34 H 6.899041 6.377869 8.126437 7.687787 8.479594 35 H 6.150596 4.565747 7.074615 5.743884 6.905395 36 H 7.639329 6.260887 8.677023 7.486561 8.615079 37 H 6.509517 5.482711 7.585343 6.720878 7.682274 38 H 6.873402 5.226638 7.725613 6.299143 7.480115 39 H 8.690665 6.897234 9.565423 7.963975 9.247133 40 H 11.112737 10.182998 12.338473 11.505089 12.523711 41 H 11.112526 9.370719 12.031885 10.437440 11.729582 42 H 9.166576 8.548601 10.314471 9.767902 10.593160 43 H 2.920526 4.305739 4.253356 5.305677 5.289063 44 H 9.803723 8.399814 10.562386 9.268858 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294452 3.328527 0.000000 34 H 9.846646 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215746 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980783 2.482550 4.885742 4.825137 1.768737 38 H 8.647593 4.021465 2.527252 3.475706 3.438398 39 H 10.390683 4.256083 4.486578 4.652262 3.442168 40 H 13.875087 4.513951 6.118342 4.702633 6.487324 41 H 12.865176 5.744476 6.555639 6.209521 5.500872 42 H 11.887821 4.687312 3.638431 2.544112 6.700402 43 H 6.623421 5.160311 4.587255 5.141612 5.891204 44 H 11.334390 6.845358 4.764003 5.173197 7.096412 45 H 4.572043 6.840011 5.867549 6.891149 6.631559 46 H 4.589355 5.530700 4.446636 5.899230 3.688202 47 H 2.664816 8.941156 7.651576 8.952863 8.098491 48 H 2.666825 8.004643 6.646413 8.236651 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023011 4.583692 2.405781 0.000000 40 H 5.021534 6.209499 5.975441 4.938088 0.000000 41 H 4.422092 6.188664 4.731793 2.497905 4.283761 42 H 6.214800 6.991695 4.554505 5.339772 4.212594 43 H 6.831469 5.670339 6.556951 8.231806 9.323953 44 H 7.098662 8.263757 3.744279 4.600377 6.581954 45 H 7.972321 6.748468 7.384606 9.197653 11.157173 46 H 5.406827 4.840964 4.341424 5.882845 9.420596 47 H 9.670499 8.509732 8.744775 10.619193 13.242978 48 H 7.709249 7.107694 6.403291 7.938115 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389269 7.447206 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556807 9.167404 2.264004 10.224129 0.000000 46 H 8.351960 8.005074 4.767170 7.662352 4.279379 47 H 13.080874 11.118307 4.706555 11.477653 2.452030 48 H 10.373814 10.204453 6.322580 9.286200 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335157966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936798425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2425 939. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000003391 -0.000002024 2 9 0.000000121 -0.000003730 -0.000001430 3 9 0.000000442 -0.000000406 -0.000001878 4 8 -0.000000010 0.000001474 0.000000468 5 7 -0.000000744 -0.000001851 0.000002638 6 7 0.000000298 0.000000223 -0.000001171 7 7 -0.000001066 -0.000000172 0.000003698 8 7 -0.000001349 -0.000002393 0.000004618 9 7 -0.000000049 0.000005572 0.000002154 10 6 0.000000053 -0.000000359 -0.000000271 11 6 0.000000526 -0.000000711 -0.000002120 12 6 -0.000000428 -0.000001991 0.000001159 13 6 0.000000182 -0.000000360 -0.000000790 14 6 0.000000947 0.000001051 -0.000003427 15 6 0.000000310 -0.000001086 -0.000001737 16 6 0.000000216 -0.000002040 -0.000001283 17 6 0.000000182 0.000001288 -0.000000574 18 6 0.000000237 -0.000000562 -0.000000868 19 6 0.000000194 -0.000002113 -0.000001705 20 6 0.000000383 0.000001314 -0.000000895 21 6 -0.000001168 -0.000003169 0.000003312 22 6 0.000000156 -0.000002501 -0.000001294 23 6 0.000000387 -0.000000369 -0.000001581 24 6 0.000000145 0.000000719 -0.000000249 25 6 -0.000001204 -0.000000759 0.000004906 26 6 0.000000091 0.000000077 -0.000000150 27 6 0.000000175 0.000002660 0.000000255 28 6 -0.000000016 0.000001344 0.000000305 29 6 0.000000249 0.000003911 0.000001007 30 6 0.000000099 0.000003262 0.000000970 31 6 -0.000000597 0.000004339 0.000001902 32 1 0.000000568 -0.000001994 -0.000002797 33 1 -0.000000543 -0.000001666 0.000001666 34 1 -0.000000391 -0.000003391 0.000000542 35 1 0.000000861 0.000002300 -0.000002744 36 1 0.000001044 0.000001341 -0.000003691 37 1 0.000001263 0.000000744 -0.000004744 38 1 -0.000000349 0.000001471 0.000001791 39 1 0.000000192 0.000002589 -0.000000055 40 1 0.000000287 -0.000003435 -0.000002126 41 1 0.000000397 0.000002610 -0.000000757 42 1 -0.000001001 -0.000004584 0.000002624 43 1 0.000000051 -0.000003446 -0.000001197 44 1 -0.000001495 0.000000337 0.000005971 45 1 0.000000033 -0.000001422 -0.000000546 46 1 0.000000175 0.000003144 0.000000178 47 1 -0.000000149 0.000000773 0.000000579 48 1 0.000000025 0.000005361 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000054 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 5.78D-11 DEPred=-1.70D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00299 0.00365 0.00420 0.00591 Eigenvalues --- 0.00776 0.00907 0.01108 0.01522 0.01585 Eigenvalues --- 0.01836 0.01871 0.01955 0.02115 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02221 0.02235 Eigenvalues --- 0.02243 0.02247 0.02255 0.02282 0.02294 Eigenvalues --- 0.02298 0.02314 0.02319 0.02332 0.02464 Eigenvalues --- 0.02552 0.02641 0.03100 0.03323 0.04068 Eigenvalues --- 0.04816 0.04955 0.05173 0.05517 0.05657 Eigenvalues --- 0.05768 0.05854 0.06035 0.06539 0.07158 Eigenvalues --- 0.07457 0.07858 0.08334 0.09289 0.12738 Eigenvalues --- 0.14691 0.15495 0.15762 0.15958 0.15992 Eigenvalues --- 0.15999 0.16001 0.16004 0.16013 0.16019 Eigenvalues --- 0.16045 0.16117 0.16168 0.16933 0.17599 Eigenvalues --- 0.18266 0.18904 0.20674 0.21931 0.22254 Eigenvalues --- 0.22458 0.23009 0.23285 0.23854 0.23979 Eigenvalues --- 0.24654 0.24728 0.24825 0.25012 0.25173 Eigenvalues --- 0.25282 0.25743 0.26538 0.26641 0.27494 Eigenvalues --- 0.28520 0.29478 0.29971 0.30854 0.32013 Eigenvalues --- 0.32832 0.33346 0.33399 0.34685 0.34941 Eigenvalues --- 0.34995 0.35028 0.35304 0.35380 0.35894 Eigenvalues --- 0.35932 0.35963 0.36027 0.36066 0.36110 Eigenvalues --- 0.36196 0.36295 0.36490 0.36566 0.36732 Eigenvalues --- 0.37817 0.39994 0.41604 0.42664 0.42934 Eigenvalues --- 0.43686 0.44239 0.45229 0.46152 0.46870 Eigenvalues --- 0.47131 0.47377 0.47682 0.48070 0.48323 Eigenvalues --- 0.48892 0.49557 0.50145 0.52639 0.53698 Eigenvalues --- 0.54124 0.54811 0.56375 0.58585 0.61130 Eigenvalues --- 0.65690 0.68971 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.79010458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61718441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 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2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21509 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12628 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13453 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79136 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33324 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02527 0.00000 0.00000 0.00001 0.00001 3.02527 D9 0.01590 0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 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-0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00000 0.00000 -0.90423 D31 1.24492 -0.00000 0.00000 0.00000 0.00000 1.24492 D32 -2.98759 0.00000 0.00000 0.00000 0.00000 -2.98758 D33 -2.96559 0.00000 0.00000 0.00000 0.00000 -2.96558 D34 -0.81643 0.00000 0.00000 0.00000 0.00000 -0.81643 D35 1.23425 0.00000 0.00000 0.00000 0.00000 1.23425 D36 1.19046 0.00000 0.00000 0.00000 0.00000 1.19046 D37 -2.94356 -0.00000 0.00000 0.00000 0.00000 -2.94356 D38 -0.89289 0.00000 0.00000 0.00000 0.00000 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28856 D40 -0.79373 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 -0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 -0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 0.00000 0.00000 0.00001 0.00001 -3.03219 D49 0.11199 0.00000 0.00000 0.00001 0.00001 0.11200 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94645 0.00000 0.00000 0.00001 0.00001 -1.94644 D52 -0.92810 -0.00000 0.00000 0.00001 0.00001 -0.92809 D53 2.21609 -0.00000 0.00000 0.00001 0.00001 2.21610 D54 1.12870 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85592 0.00000 0.00000 0.00002 0.00002 1.85594 D64 -1.27466 0.00000 0.00000 0.00002 0.00002 -1.27464 D65 -2.26968 0.00000 0.00000 0.00002 0.00002 -2.26966 D66 0.88292 0.00000 0.00000 0.00002 0.00002 0.88294 D67 -0.17566 0.00000 0.00000 0.00002 0.00002 -0.17563 D68 2.97694 0.00000 0.00000 0.00002 0.00002 2.97697 D69 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13535 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03080 0.00000 0.00000 0.00008 0.00008 -3.03072 D90 0.11118 0.00000 0.00000 0.00008 0.00008 0.11126 D91 0.11728 0.00000 0.00000 0.00009 0.00009 0.11737 D92 -3.02392 0.00000 0.00000 0.00009 0.00009 -3.02383 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00001 0.00001 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.376945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597354 2.605477 2 9 0 -3.552192 -0.914040 1.745996 3 9 0 -6.931278 -0.946157 -1.482570 4 8 0 -0.781810 0.289143 -1.229444 5 7 0 -2.155305 1.985559 0.792007 6 7 0 1.555539 -1.055272 0.244784 7 7 0 -1.943795 2.720307 -0.320374 8 7 0 -3.759573 3.467993 0.783453 9 7 0 8.629776 0.828638 -1.738301 10 6 0 -1.498916 -0.196734 -0.124179 11 6 0 -0.868851 -1.561545 0.269912 12 6 0 -1.356845 0.807933 1.038770 13 6 0 -2.968061 -0.400402 -0.484619 14 6 0 -0.773319 -2.487975 -0.938967 15 6 0 0.484334 -1.383588 0.891255 16 6 0 -3.928508 -0.752127 0.455817 17 6 0 -3.410412 -0.241577 -1.794939 18 6 0 2.646534 -0.947049 1.074621 19 6 0 -5.262379 -0.941227 0.156329 20 6 0 -4.740102 -0.422387 -2.148875 21 6 0 -3.247901 2.435185 1.424811 22 6 0 2.385729 -1.203392 2.393210 23 6 0 -5.644076 -0.769085 -1.162293 24 6 0 3.940023 -0.573324 0.493295 25 6 0 -2.930751 3.596650 -0.276181 26 6 0 5.115888 -0.571148 1.249840 27 6 0 4.002969 -0.207921 -0.854837 28 6 0 6.321952 -0.210303 0.681417 29 6 0 5.204941 0.153753 -1.433375 30 6 0 6.373591 0.155469 -0.667364 31 6 0 7.618501 0.527088 -1.258878 32 1 0 -1.530348 -1.997880 1.019787 33 1 0 -0.309766 1.097447 1.110558 34 1 0 -1.677477 0.381440 1.984424 35 1 0 -0.088061 -2.064678 -1.668702 36 1 0 -1.750490 -2.615746 -1.401875 37 1 0 -0.402033 -3.464981 -0.634776 38 1 0 -1.000094 1.231835 -1.316868 39 1 0 -2.680050 0.024121 -2.544459 40 1 0 -5.973705 -1.208706 0.922051 41 1 0 -5.077587 -0.298388 -3.166824 42 1 0 -3.619579 1.987771 2.331474 43 1 0 3.059519 -1.180736 3.232075 44 1 0 -3.047968 4.353594 -1.033145 45 1 0 5.093752 -0.861567 2.290891 46 1 0 3.092451 -0.211739 -1.435447 47 1 0 7.227147 -0.212583 1.271136 48 1 0 5.247000 0.436502 -2.475320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423805 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534389 4.239800 6.277419 0.000000 5 N 4.946645 3.356942 6.048022 2.974992 0.000000 6 N 2.557928 5.325646 8.661508 3.073109 4.828713 7 N 5.862508 4.479431 6.298305 2.843796 1.349808 8 N 7.011587 4.491293 5.888913 4.798324 2.184344 9 N 9.333276 12.789745 15.664025 9.440759 11.138173 10 C 3.794076 2.868453 5.649550 1.404254 2.456144 11 C 2.832429 3.130241 6.340577 2.383419 3.809133 12 C 3.550801 2.878352 6.364612 2.396790 1.444033 13 C 4.967955 2.362345 4.123208 2.410380 2.825448 14 C 3.952952 4.172341 6.371276 2.792281 4.991860 15 C 1.745330 4.152662 7.798570 2.983038 4.281203 16 C 5.202576 1.353659 3.579332 3.718340 3.279054 17 C 6.194446 3.607011 3.604234 2.740620 3.636993 18 C 2.535219 6.235065 9.913309 4.311661 5.633624 19 C 6.509653 2.335064 2.339067 4.848678 4.315562 20 C 7.344470 4.101569 2.349372 4.125494 4.596538 21 C 5.788295 3.378322 5.783909 4.210958 1.340287 22 C 1.712069 5.980094 10.094279 5.038312 5.775314 23 C 7.453290 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603856 11.055687 5.099743 6.617412 25 C 6.978971 4.982140 6.172251 4.057864 2.082776 26 C 4.700954 8.689037 12.358839 6.455214 7.721180 27 C 4.959416 8.021433 10.977103 4.825092 6.741498 28 C 6.071266 9.956269 13.448881 7.373213 8.757735 29 C 6.274977 9.377417 12.186059 5.991753 7.904496 30 C 6.752636 10.270799 13.375263 7.178688 8.844267 31 C 8.176437 11.657208 14.625887 8.403732 10.092599 32 H 2.792562 2.406230 6.044663 3.293907 4.038594 33 H 3.253379 3.868228 7.398990 2.520276 2.072736 34 H 3.180033 2.291217 6.433116 3.337616 2.055085 35 H 4.377379 4.998433 6.936522 2.492931 5.170397 36 H 4.823341 4.006373 5.443767 3.066994 5.113609 37 H 3.908451 4.700944 7.049416 3.819857 5.900683 38 H 5.137445 4.527595 6.320605 0.971575 2.519914 39 H 6.387579 4.477586 4.487982 2.324396 3.905713 40 H 6.925843 2.574770 2.601553 5.816207 4.980002 41 H 8.292876 5.180893 2.586984 4.748930 5.424803 42 H 5.645770 2.961052 5.841422 4.859877 2.124632 43 H 2.445003 6.781908 11.049838 6.068072 6.570673 44 H 7.934132 5.977110 6.585548 4.657658 3.120195 45 H 4.433387 8.663256 12.603472 6.945439 7.931054 46 H 4.880077 7.400411 10.050708 3.911933 6.109715 47 H 6.772714 10.812571 14.442369 8.405238 9.648410 48 H 7.094056 9.852373 12.296656 6.157960 8.238272 6 7 8 9 10 6 N 0.000000 7 N 5.178778 0.000000 8 N 7.000036 2.252669 0.000000 9 N 7.584627 10.834636 12.915936 0.000000 10 C 3.194201 2.957286 4.400522 10.307627 0.000000 11 C 2.476814 4.454009 5.823766 9.998489 1.554026 12 C 3.547384 2.418461 3.593634 10.365575 1.543369 13 C 4.628590 3.288605 4.147165 11.729964 1.526363 14 C 2.979511 5.373907 6.881715 10.002852 2.537746 15 C 1.293521 4.919940 6.446721 8.840629 2.524482 16 C 5.496473 4.074230 4.236188 12.846146 2.558862 17 C 5.429847 3.619125 4.531107 12.087790 2.539147 18 C 1.374995 6.038761 7.785601 6.845785 4.380051 19 C 6.819446 4.964582 4.700312 14.132021 3.846637 20 C 6.765001 4.586859 4.969410 13.434554 3.828263 21 C 6.053825 2.197193 1.319030 12.396187 3.519278 22 C 2.308005 6.442339 7.885296 7.758005 4.737201 23 C 7.341406 5.155266 5.028927 14.374538 4.311337 24 C 2.445362 6.791861 8.700587 5.379525 5.486816 25 C 6.483717 1.320611 1.351415 11.976872 4.057465 26 C 3.731032 7.945966 9.762479 4.820352 6.766369 27 C 2.813731 6.650126 8.743764 4.823100 5.550201 28 C 4.860381 8.826927 10.732074 3.501497 7.862260 29 C 4.194770 7.676614 9.811270 3.503989 6.839483 30 C 5.050894 8.710781 10.759121 2.586587 7.899079 31 C 6.443941 9.855380 11.928144 1.159075 9.216222 32 H 3.318409 4.922221 5.907713 10.900659 2.133957 33 H 2.977101 2.711326 4.198530 9.386355 2.147919 34 H 3.942446 3.294437 3.912066 10.968050 2.193713 35 H 2.716938 5.306394 7.078383 9.185684 2.804510 36 H 4.009538 5.447979 6.769339 10.941978 2.747256 37 H 3.226827 6.382293 7.832661 10.061138 3.485011 38 H 3.768405 2.024629 4.126315 9.647516 1.926691 39 H 5.185092 3.571840 4.909238 11.367026 2.702149 40 H 7.561201 5.763761 5.176206 14.982987 4.705574 41 H 7.497353 5.199562 5.614933 13.827604 4.698394 42 H 6.355803 3.221359 2.146398 12.959681 3.911458 43 H 3.346879 7.271257 8.608510 7.731105 5.745609 44 H 7.216732 2.096394 2.142592 12.218521 4.891960 45 H 4.091824 8.317187 9.969896 5.620911 7.052506 46 H 2.428338 5.933301 8.087904 5.642346 4.774966 47 H 5.825003 9.759146 11.597090 3.479686 8.836930 48 H 4.821954 7.846470 10.046288 3.484270 7.171906 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514806 2.525233 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866089 3.844310 2.480136 0.000000 16 C 3.170367 3.063833 1.389456 3.861840 4.479010 17 C 3.530645 3.653561 1.392063 3.568368 4.867122 18 C 3.658291 4.371303 5.852668 4.257274 2.213436 19 C 4.438557 4.369378 2.442786 4.872757 5.810380 20 C 4.704763 4.808450 2.431123 4.633130 6.120542 21 C 4.792444 2.524493 3.429984 5.995707 5.366311 22 C 3.902430 4.459462 6.131049 4.767929 2.429741 23 C 5.047968 5.070701 2.785001 5.169984 6.492464 24 C 4.914443 5.501112 6.979100 5.285155 3.571650 25 C 5.581812 3.461678 4.002657 6.489720 6.150487 26 C 6.144774 6.621382 8.269688 6.568703 4.715923 27 C 5.179960 5.774541 6.983507 5.293265 4.100222 28 C 7.328221 7.754252 9.364834 7.626028 5.958054 29 C 6.537153 7.042478 8.246526 6.554599 5.481920 30 C 7.501972 7.943314 9.359960 7.624952 6.283417 31 C 8.873259 9.269029 10.655281 8.922757 7.692210 32 H 1.091000 2.811237 2.623393 2.156386 2.110170 33 H 2.844205 1.088737 3.443062 4.155802 2.614235 34 H 2.714520 1.085801 2.893623 4.194909 2.997294 35 H 2.149651 4.146337 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430904 37 H 2.158576 4.687240 3.999836 1.088543 2.728849 38 H 3.215286 2.419916 2.688816 3.745827 3.730921 39 H 3.703439 3.899328 2.122760 3.538906 4.878432 40 H 5.158422 5.039430 3.415549 5.669562 6.460480 41 H 5.578546 5.723188 3.413903 5.318304 6.969981 42 H 4.941071 2.860606 3.749429 6.231314 5.502944 43 H 4.934725 5.316922 7.124216 5.813528 3.485995 44 H 6.437032 4.441221 4.786204 7.210407 7.006835 45 H 6.334584 6.779767 8.538674 6.892003 4.845433 46 H 4.519086 5.192082 6.137546 4.513527 3.686333 47 H 8.268454 8.647565 10.346991 8.606360 6.854276 48 H 6.995149 7.489830 8.494147 6.867110 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739336 0.000000 19 C 1.380096 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076421 2.419903 0.000000 21 C 3.400167 4.190257 6.804888 4.131263 4.812859 22 C 6.620176 7.215326 1.368360 7.972825 8.486340 23 C 2.358334 2.380707 8.588927 1.383505 1.382286 24 C 7.870652 7.705515 1.466535 9.215916 9.074602 25 C 4.521416 4.155561 7.319561 5.120145 4.788882 26 C 9.080988 9.059641 2.503940 10.442278 10.426597 27 C 8.057438 7.472827 2.471646 9.349165 8.840918 28 C 10.267249 10.042520 3.769098 11.619238 11.420357 29 C 9.370676 8.631994 3.747966 10.643821 9.987380 30 C 10.402813 9.856763 4.259226 11.716527 11.226885 31 C 11.743509 11.068655 5.686717 13.041313 12.426933 32 H 2.760641 3.813387 4.307389 3.973680 4.777564 33 H 4.116419 4.455211 3.594574 5.440141 5.706284 34 H 2.947670 4.204141 4.614076 4.235907 5.206723 35 H 4.580983 3.791786 4.031492 5.600576 4.956729 36 H 3.415825 2.923443 5.315205 4.191107 3.782408 37 H 4.580939 4.559238 4.307642 5.533367 5.510781 38 H 3.956529 2.865157 4.874900 5.005955 4.173289 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835873 3.389798 1.079580 42 H 3.334751 4.694787 7.032568 4.001134 5.209410 43 H 7.531523 8.246993 2.209022 8.875335 9.505987 44 H 5.390802 4.671969 8.060202 5.861194 5.188272 45 H 9.207641 9.455115 2.734136 10.574127 10.798569 46 H 7.291280 6.512860 2.653293 8.536340 7.867797 47 H 11.198416 11.070651 4.643283 12.560334 12.448114 48 H 9.705378 8.710539 4.612885 10.921116 10.029280 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764673 8.792497 0.000000 24 C 7.847617 2.534264 9.728014 0.000000 25 C 2.083977 7.644019 5.216030 8.073928 0.000000 26 C 8.889411 3.026680 11.028799 1.398222 9.189543 27 C 8.047231 3.762477 9.668243 1.398191 7.930075 28 C 9.956572 4.405713 12.120121 2.416766 10.050990 29 C 9.210032 4.942929 10.891570 2.416757 8.909665 30 C 10.106800 5.207366 12.063336 2.792941 9.928018 31 C 11.354370 6.611672 13.326116 4.220452 11.030623 32 H 4.771384 4.225301 4.816033 5.677280 5.910959 33 H 3.243599 3.768919 6.091360 4.607949 3.877967 34 H 2.645234 4.380462 5.192249 5.889936 4.125361 35 H 6.308976 4.833279 5.727505 4.808725 6.486188 36 H 5.978654 5.788413 4.315967 6.336016 6.422933 37 H 6.866792 4.696287 5.918205 5.337385 7.509304 38 H 3.743994 5.582007 5.059066 5.562377 3.225340 39 H 4.678759 7.179797 3.365266 7.308232 4.239210 40 H 4.578288 8.487902 2.155553 9.943317 5.812640 41 H 5.648299 9.350620 2.135559 9.735982 5.304342 42 H 1.077201 6.800813 4.889299 8.190585 3.140516 43 H 7.491637 1.076197 9.758714 2.940265 8.427017 44 H 3.124391 8.493826 5.744415 8.685423 1.076893 45 H 9.011206 2.731428 11.279805 2.155349 9.531958 46 H 7.442268 4.017642 8.758548 2.137561 7.219882 47 H 10.805597 5.067552 13.111052 3.397110 10.958438 48 H 9.558718 5.880366 11.035988 3.397147 9.038715 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110300 8.060306 7.484093 8.363949 33 H 5.678145 4.915938 6.773038 6.146068 6.979655 34 H 6.899047 6.377791 8.126429 7.687709 8.479548 35 H 6.150578 4.565792 7.074605 5.743926 6.905409 36 H 7.639314 6.260924 8.677014 7.486597 8.615093 37 H 6.509493 5.482783 7.585332 6.720949 7.682304 38 H 6.873425 5.226568 7.725623 6.299071 7.480083 39 H 8.690667 6.897203 9.565420 7.963943 9.247116 40 H 11.112741 10.182973 12.338472 11.505062 12.523695 41 H 11.112527 9.370697 12.031882 10.437416 11.729567 42 H 9.166591 8.548502 10.314468 9.767797 10.593101 43 H 2.920532 4.305731 4.253360 5.305669 5.289059 44 H 9.803758 8.399699 10.562399 9.268731 10.321038 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294393 3.328530 0.000000 34 H 9.846595 2.571641 1.773962 0.000000 35 H 8.141026 3.051660 4.215741 4.674941 0.000000 36 H 9.883109 2.508918 4.709120 4.522774 1.771593 37 H 8.980818 2.482551 4.885740 4.825135 1.768737 38 H 8.647556 4.021465 2.527253 3.475708 3.438399 39 H 10.390662 4.256072 4.486582 4.652269 3.442155 40 H 13.875068 4.513953 6.118340 4.702635 6.487333 41 H 12.865159 5.744466 6.555644 6.209530 5.500864 42 H 11.887753 4.687305 3.638430 2.544111 6.700400 43 H 6.623417 5.160312 4.587268 5.141610 5.891200 44 H 11.334315 6.845359 4.764001 5.173198 7.096422 45 H 4.572044 6.840001 5.867617 6.891192 6.631519 46 H 4.589354 5.530709 4.446481 5.899118 3.688285 47 H 2.664816 8.941151 7.651603 8.952875 8.098468 48 H 2.666825 8.004651 6.646278 8.236548 5.947219 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.022991 4.583675 2.405785 0.000000 40 H 5.021548 6.209510 5.975434 4.938088 0.000000 41 H 4.422077 6.188649 4.731793 2.497906 4.283761 42 H 6.214801 6.991691 4.554507 5.339789 4.212582 43 H 6.831466 5.670332 6.556968 8.231808 9.323954 44 H 7.098670 8.263764 3.744285 4.600410 6.581939 45 H 7.972284 6.748404 7.384661 9.197665 11.157188 46 H 5.406889 4.841082 4.341301 5.882797 9.420559 47 H 9.670478 8.509700 8.744805 10.619197 13.242984 48 H 7.709304 7.107795 6.403183 7.938070 11.838626 41 42 43 44 45 41 H 0.000000 42 H 6.130545 0.000000 43 H 10.389270 7.447205 0.000000 44 H 5.505713 4.152652 9.280211 0.000000 45 H 11.556814 9.167470 2.264024 10.224223 0.000000 46 H 8.351927 8.004929 4.767159 7.662172 4.279378 47 H 13.080877 11.118334 4.706563 11.477704 2.452031 48 H 10.373781 10.204309 6.322570 9.286010 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890137 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7345264011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6946904448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1505 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3417 3124. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000003527 -0.000002021 2 9 0.000000106 -0.000003753 -0.000001561 3 9 0.000000532 -0.000000399 -0.000001828 4 8 -0.000000088 0.000001286 0.000000607 5 7 -0.000000579 -0.000001660 0.000002722 6 7 0.000000416 0.000000251 -0.000001269 7 7 -0.000000865 -0.000000372 0.000003722 8 7 -0.000001608 -0.000002542 0.000004680 9 7 -0.000000093 0.000005572 0.000002167 10 6 0.000000025 -0.000000350 -0.000000416 11 6 0.000000474 -0.000000609 -0.000002035 12 6 -0.000000467 -0.000001938 0.000000967 13 6 0.000000223 -0.000000356 -0.000000746 14 6 0.000001001 0.000001050 -0.000003442 15 6 0.000000261 -0.000001070 -0.000001659 16 6 0.000000067 -0.000002130 -0.000001239 17 6 0.000000239 0.000001334 -0.000000483 18 6 0.000000187 -0.000000666 -0.000000939 19 6 0.000000451 -0.000002101 -0.000001620 20 6 0.000000295 0.000001335 -0.000000882 21 6 -0.000001234 -0.000003052 0.000003058 22 6 0.000000132 -0.000002365 -0.000001309 23 6 0.000000221 -0.000000400 -0.000001617 24 6 0.000000073 0.000000716 -0.000000227 25 6 -0.000001237 -0.000000788 0.000005177 26 6 -0.000000039 0.000000071 -0.000000078 27 6 0.000000110 0.000002582 0.000000314 28 6 0.000000063 0.000001331 0.000000526 29 6 0.000000004 0.000003870 0.000000841 30 6 0.000000006 0.000003242 0.000001020 31 6 -0.000000122 0.000004428 0.000001711 32 1 0.000000611 -0.000001962 -0.000002882 33 1 -0.000000563 -0.000001662 0.000001655 34 1 -0.000000409 -0.000003415 0.000000554 35 1 0.000000882 0.000002298 -0.000002763 36 1 0.000001037 0.000001350 -0.000003679 37 1 0.000001275 0.000000741 -0.000004737 38 1 -0.000000334 0.000001516 0.000001847 39 1 0.000000217 0.000002598 -0.000000096 40 1 0.000000257 -0.000003440 -0.000002191 41 1 0.000000408 0.000002622 -0.000000792 42 1 -0.000000962 -0.000004414 0.000002628 43 1 0.000000009 -0.000003449 -0.000001179 44 1 -0.000001464 0.000000324 0.000005963 45 1 0.000000034 -0.000001346 -0.000000550 46 1 0.000000170 0.000003102 0.000000182 47 1 -0.000000104 0.000000815 0.000000588 48 1 0.000000065 0.000005335 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005963 RMS 0.000001942 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 0.000000056 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -3.27D-11 DEPred=-3.38D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00224 0.00374 0.00450 0.00602 Eigenvalues --- 0.00799 0.00915 0.01116 0.01513 0.01587 Eigenvalues --- 0.01833 0.01877 0.01954 0.02115 0.02121 Eigenvalues --- 0.02180 0.02186 0.02206 0.02224 0.02236 Eigenvalues --- 0.02246 0.02248 0.02255 0.02281 0.02295 Eigenvalues --- 0.02301 0.02314 0.02319 0.02332 0.02455 Eigenvalues --- 0.02549 0.02658 0.03111 0.03362 0.04081 Eigenvalues --- 0.04850 0.05068 0.05182 0.05517 0.05664 Eigenvalues --- 0.05771 0.05906 0.06071 0.06588 0.07172 Eigenvalues --- 0.07488 0.07868 0.08335 0.09337 0.12750 Eigenvalues --- 0.14803 0.15514 0.15747 0.15950 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16040 0.16117 0.16163 0.16941 0.17605 Eigenvalues --- 0.18272 0.18911 0.20905 0.21942 0.22266 Eigenvalues --- 0.22449 0.23122 0.23243 0.23850 0.23976 Eigenvalues --- 0.24635 0.24730 0.24835 0.25008 0.25170 Eigenvalues --- 0.25284 0.25743 0.26596 0.26722 0.27570 Eigenvalues --- 0.28556 0.29413 0.30009 0.30998 0.32064 Eigenvalues --- 0.32890 0.33400 0.33481 0.34737 0.34945 Eigenvalues --- 0.34997 0.35026 0.35307 0.35433 0.35896 Eigenvalues --- 0.35933 0.35964 0.36027 0.36069 0.36115 Eigenvalues --- 0.36198 0.36288 0.36488 0.36567 0.36774 Eigenvalues --- 0.37816 0.40021 0.41582 0.42674 0.42935 Eigenvalues --- 0.43643 0.44268 0.45278 0.46144 0.46899 Eigenvalues --- 0.47174 0.47444 0.47729 0.48075 0.48326 Eigenvalues --- 0.48897 0.49577 0.50125 0.52655 0.53670 Eigenvalues --- 0.54074 0.54700 0.56448 0.58737 0.61165 Eigenvalues --- 0.65676 0.68845 1.29006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.07571242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55262 0.44738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21509 -0.00000 -0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 -0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 -0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 -0.00000 0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 -0.00000 0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13453 -0.00000 0.00000 -0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00000 0.00000 0.00000 -2.86812 D6 -0.79136 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 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.212134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597344 2.605474 2 9 0 -3.552191 -0.914070 1.745990 3 9 0 -6.931276 -0.946157 -1.482577 4 8 0 -0.781812 0.289157 -1.229435 5 7 0 -2.155315 1.985558 0.792021 6 7 0 1.555543 -1.055269 0.244781 7 7 0 -1.943804 2.720310 -0.320357 8 7 0 -3.759591 3.467984 0.783464 9 7 0 8.629788 0.828604 -1.738308 10 6 0 -1.498918 -0.196729 -0.124175 11 6 0 -0.868847 -1.561539 0.269907 12 6 0 -1.356854 0.807932 1.038780 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773312 -2.487961 -0.938978 15 6 0 0.484337 -1.383582 0.891252 16 6 0 -3.928508 -0.752141 0.455813 17 6 0 -3.410413 -0.241557 -1.794936 18 6 0 2.646537 -0.947042 1.074618 19 6 0 -5.262378 -0.941243 0.156322 20 6 0 -4.740103 -0.422368 -2.148874 21 6 0 -3.247916 2.435177 1.424821 22 6 0 2.385730 -1.203381 2.393208 23 6 0 -5.644076 -0.769084 -1.162297 24 6 0 3.940027 -0.573323 0.493292 25 6 0 -2.930765 3.596648 -0.276166 26 6 0 5.115885 -0.571106 1.249849 27 6 0 4.002984 -0.207969 -0.854852 28 6 0 6.321950 -0.210269 0.681425 29 6 0 5.204957 0.153695 -1.433392 30 6 0 6.373599 0.155452 -0.667369 31 6 0 7.618512 0.527061 -1.258884 32 1 0 -1.530343 -1.997883 1.019779 33 1 0 -0.309775 1.097448 1.110575 34 1 0 -1.677489 0.381433 1.984430 35 1 0 -0.088055 -2.064657 -1.668711 36 1 0 -1.750482 -2.615732 -1.401888 37 1 0 -0.402023 -3.464968 -0.634794 38 1 0 -1.000096 1.231850 -1.316852 39 1 0 -2.680053 0.024153 -2.544452 40 1 0 -5.973703 -1.208736 0.922040 41 1 0 -5.077588 -0.298356 -3.166822 42 1 0 -3.619595 1.987761 2.331483 43 1 0 3.059518 -1.180726 3.232074 44 1 0 -3.047982 4.353594 -1.033128 45 1 0 5.093741 -0.861482 2.290912 46 1 0 3.092471 -0.211818 -1.435471 47 1 0 7.227140 -0.212516 1.271154 48 1 0 5.247024 0.436406 -2.475346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974991 0.000000 6 N 2.557928 5.325646 8.661511 3.073112 4.828723 7 N 5.862497 4.479444 6.298303 2.843792 1.349808 8 N 7.011581 4.491310 5.888901 4.798319 2.184344 9 N 9.333277 12.789756 15.664032 9.440772 11.138202 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340579 2.383418 3.809134 12 C 3.550793 2.878357 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371278 2.792280 4.991860 15 C 1.745330 4.152658 7.798572 2.983036 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235066 9.913312 4.311661 5.633630 19 C 6.509651 2.335064 2.339067 4.848678 4.315567 20 C 7.344470 4.101569 2.349372 4.125494 4.596532 21 C 5.788290 3.378341 5.783902 4.210956 1.340288 22 C 1.712068 5.980091 10.094279 5.038307 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603860 11.055691 5.099747 6.617424 25 C 6.978962 4.982154 6.172244 4.057859 2.082776 26 C 4.700954 8.689034 12.358839 6.455209 7.721171 27 C 4.959417 8.021447 10.977113 4.825113 6.741542 28 C 6.071266 9.956269 13.448883 7.373212 8.757734 29 C 6.274978 9.377432 12.186068 5.991774 7.904542 30 C 6.752637 10.270808 13.375269 7.178698 8.844291 31 C 8.176438 11.657218 14.625894 8.403744 10.092627 32 H 2.792563 2.406222 6.044667 3.293906 4.038598 33 H 3.253365 3.868231 7.398988 2.520277 2.072736 34 H 3.180030 2.291220 6.433110 3.337617 2.055085 35 H 4.377381 4.998426 6.936524 2.492930 5.170397 36 H 4.823344 4.006362 5.443769 3.066993 5.113609 37 H 3.908458 4.700933 7.049418 3.819855 5.900684 38 H 5.137434 4.527599 6.320607 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905703 40 H 6.925841 2.574771 2.601552 5.816207 4.980011 41 H 8.292877 5.180893 2.586985 4.748929 5.424793 42 H 5.645769 2.961075 5.841417 4.859877 2.124633 43 H 2.445002 6.781905 11.049838 6.068067 6.570669 44 H 7.934122 5.977124 6.585540 4.657650 3.120195 45 H 4.433387 8.663247 12.603469 6.945426 7.931023 46 H 4.880079 7.400432 10.050721 3.911968 6.109783 47 H 6.772713 10.812567 14.442368 8.405232 9.648396 48 H 7.094057 9.852393 12.296669 6.157990 8.238336 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000046 2.252669 0.000000 9 N 7.584627 10.834666 12.915974 0.000000 10 C 3.194206 2.957284 4.400519 10.307639 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547394 2.418461 3.593634 10.365600 1.543370 13 C 4.628593 3.288604 4.147160 11.729975 1.526363 14 C 2.979506 5.373903 6.881711 10.002841 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524482 16 C 5.496475 4.074237 4.236194 12.846156 2.558862 17 C 5.429852 3.619114 4.531089 12.087800 2.539147 18 C 1.374995 6.038763 7.785608 6.845785 4.380053 19 C 6.819448 4.964587 4.700314 14.132030 3.846636 20 C 6.765006 4.586850 4.969391 13.434563 3.828263 21 C 6.053836 2.197193 1.319030 12.396222 3.519277 22 C 2.308005 6.442332 7.885296 7.758006 4.737199 23 C 7.341409 5.155264 5.028917 14.374547 4.311337 24 C 2.445362 6.791871 8.700602 5.379526 5.486822 25 C 6.483723 1.320611 1.351415 11.976907 4.057462 26 C 3.731033 7.945953 9.762471 4.820352 6.766366 27 C 2.813730 6.650172 8.743813 4.823101 5.550219 28 C 4.860383 8.826922 10.732075 3.501497 7.862261 29 C 4.194768 7.676663 9.811324 3.503989 6.839502 30 C 5.050894 8.710804 10.759151 2.586587 7.899090 31 C 6.443941 9.855408 11.928179 1.159075 9.216234 32 H 3.318408 4.922221 5.907715 10.900657 2.133958 33 H 2.977113 2.711327 4.198532 9.386384 2.147920 34 H 3.942460 3.294437 3.912066 10.968077 2.193713 35 H 2.716934 5.306390 7.078378 9.185673 2.804510 36 H 4.009534 5.447975 6.769333 10.941967 2.747255 37 H 3.226820 6.382290 7.832658 10.061119 3.485010 38 H 3.768408 2.024624 4.126310 9.647534 1.926691 39 H 5.185098 3.571824 4.909215 11.367036 2.702149 40 H 7.561202 5.763770 5.176215 14.982996 4.705574 41 H 7.497357 5.199549 5.614907 13.827612 4.698394 42 H 6.355816 3.221359 2.146397 12.959716 3.911460 43 H 3.346880 7.271250 8.608510 7.731107 5.745606 44 H 7.216736 2.096394 2.142592 12.218557 4.891956 45 H 4.091828 8.317151 9.969863 5.620911 7.052496 46 H 2.428334 5.933374 8.087977 5.642346 4.774996 47 H 5.825005 9.759128 11.597076 3.479686 8.836927 48 H 4.821952 7.846541 10.046364 3.484270 7.171932 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479009 17 C 3.530649 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371311 5.852670 4.257272 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704767 4.808446 2.431123 4.633136 6.120545 21 C 4.792446 2.524494 3.429981 5.995707 5.366314 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169985 6.492466 24 C 4.914443 5.501125 6.979105 5.285150 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621378 8.269686 6.568709 4.715925 27 C 5.179959 5.774578 6.983522 5.293245 4.100222 28 C 7.328223 7.754255 9.364835 7.626030 5.958055 29 C 6.537152 7.042516 8.246541 6.554579 5.481920 30 C 7.501972 7.943336 9.359968 7.624943 6.283418 31 C 8.873259 9.269053 10.655291 8.922747 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614235 34 H 2.714523 1.085801 2.893620 4.194911 2.997301 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728849 38 H 3.215284 2.419914 2.688817 3.745826 3.730918 39 H 3.703445 3.899323 2.122760 3.538916 4.878436 40 H 5.158420 5.039432 3.415549 5.669556 6.460480 41 H 5.578551 5.723183 3.413902 5.318312 6.969984 42 H 4.941077 2.860607 3.749430 6.231318 5.502951 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786199 7.210399 7.006832 45 H 6.334588 6.779746 8.538667 6.892020 4.845436 46 H 4.519083 5.192139 6.137568 4.513493 3.686331 47 H 8.268456 8.647558 10.346988 8.606368 6.854277 48 H 6.995147 7.489881 8.494167 6.867081 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190245 6.804897 4.131266 4.812846 22 C 6.620175 7.215326 1.368360 7.972824 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870656 7.705520 1.466535 9.215920 9.074607 25 C 4.521421 4.155544 7.319565 5.120149 4.788866 26 C 9.080986 9.059640 2.503940 10.442277 10.426597 27 C 8.057451 7.472840 2.471646 9.349176 8.840929 28 C 10.267250 10.042522 3.769098 11.619239 11.420359 29 C 9.370689 8.632007 3.747967 10.643833 9.987391 30 C 10.402821 9.856771 4.259227 11.716534 11.226892 31 C 11.743518 11.068664 5.686718 13.041321 12.426941 32 H 2.760639 3.813393 4.307388 3.973680 4.777569 33 H 4.116420 4.455209 3.594581 5.440141 5.706282 34 H 2.947668 4.204135 4.614088 4.235904 5.206717 35 H 4.580979 3.791792 4.031489 5.600573 4.956734 36 H 3.415819 2.923451 5.315203 4.191103 3.782415 37 H 4.580933 4.559245 4.307639 5.533363 5.510789 38 H 3.956533 2.865156 4.874898 5.005958 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334760 4.694778 7.032580 4.001140 5.209401 43 H 7.531522 8.246992 2.209022 8.875334 9.505987 44 H 5.390807 4.671951 8.060203 5.861197 5.188253 45 H 9.207634 9.455110 2.734136 10.574121 10.798565 46 H 7.291300 6.512880 2.653293 8.536356 7.867814 47 H 11.198413 11.070650 4.643283 12.560332 12.448113 48 H 9.705397 8.710558 4.612886 10.921132 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764667 8.792498 0.000000 24 C 7.847633 2.534264 9.728018 0.000000 25 C 2.083976 7.644014 5.216024 8.073940 0.000000 26 C 8.889405 3.026679 11.028799 1.398222 9.189530 27 C 8.047278 3.762479 9.668254 1.398191 7.930123 28 C 9.956574 4.405713 12.120122 2.416766 10.050987 29 C 9.210082 4.942931 10.891581 2.416757 8.909718 30 C 10.106828 5.207366 12.063343 2.792941 9.928044 31 C 11.354402 6.611673 13.326124 4.220453 11.030655 32 H 4.771388 4.225301 4.816036 5.677280 5.910959 33 H 3.243600 3.768913 6.091359 4.607964 3.877968 34 H 2.645235 4.380466 5.192243 5.889953 4.125361 35 H 6.308975 4.833280 5.727506 4.808719 6.486181 36 H 5.978652 5.788414 4.315969 6.336011 6.422927 37 H 6.866792 4.696290 5.918207 5.337376 7.509299 38 H 3.743990 5.581999 5.059068 5.562382 3.225334 39 H 4.678743 7.179797 3.365265 7.308237 4.239186 40 H 4.578297 8.487902 2.155553 9.943321 5.812649 41 H 5.648282 9.350621 2.135559 9.735986 5.304319 42 H 1.077201 6.800818 4.889295 8.190603 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427012 44 H 3.124390 8.493820 5.744407 8.685432 1.076893 45 H 9.011178 2.731425 11.279801 2.155349 9.531920 46 H 7.442337 4.017645 8.758563 2.137561 7.219957 47 H 10.805586 5.067550 13.111051 3.397110 10.958419 48 H 9.558787 5.880368 11.036003 3.397147 9.038792 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678138 4.915985 6.773041 6.146114 6.979680 34 H 6.899049 6.377828 8.126436 7.687746 8.479572 35 H 6.150584 4.565770 7.074607 5.743905 6.905400 36 H 7.639319 6.260906 8.677016 7.486579 8.615085 37 H 6.509502 5.482750 7.585335 6.720916 7.682289 38 H 6.873415 5.226599 7.725619 6.299102 7.480097 39 H 8.690667 6.897217 9.565422 7.963958 9.247124 40 H 11.112740 10.182984 12.338473 11.505074 12.523702 41 H 11.112527 9.370707 12.031884 10.437426 11.729573 42 H 9.166588 8.548547 10.314473 9.767845 10.593130 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803743 8.399747 10.562394 9.268784 10.321064 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294421 3.328529 0.000000 34 H 9.846621 2.571644 1.773962 0.000000 35 H 8.141016 3.051660 4.215743 4.674943 0.000000 36 H 9.883100 2.508917 4.709120 4.522773 1.771593 37 H 8.980800 2.482550 4.885740 4.825137 1.768737 38 H 8.647572 4.021465 2.527253 3.475707 3.438398 39 H 10.390671 4.256079 4.486580 4.652264 3.442165 40 H 13.875076 4.513952 6.118342 4.702634 6.487329 41 H 12.865166 5.744472 6.555641 6.209523 5.500871 42 H 11.887785 4.687313 3.638431 2.544112 6.700403 43 H 6.623419 5.160312 4.587262 5.141614 5.891200 44 H 11.334347 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867588 6.891178 6.631535 46 H 4.589354 5.530705 4.446551 5.899170 3.688246 47 H 2.664815 8.941153 7.651593 8.952874 8.098476 48 H 2.666825 8.004647 6.646340 8.236596 5.947188 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023003 4.583686 2.405782 0.000000 40 H 5.021541 6.209504 5.975438 4.938088 0.000000 41 H 4.422087 6.188659 4.731792 2.497905 4.283760 42 H 6.214803 6.991696 4.554505 5.339778 4.212593 43 H 6.831467 5.670335 6.556960 8.231808 9.323954 44 H 7.098661 8.263757 3.744278 4.600383 6.581948 45 H 7.972299 6.748431 7.384637 9.197661 11.157182 46 H 5.406860 4.841029 4.341354 5.882819 9.420575 47 H 9.670486 8.509712 8.744792 10.619196 13.242983 48 H 7.709277 7.107748 6.403230 7.938090 11.838642 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389270 7.447209 0.000000 44 H 5.505687 4.152652 9.280205 0.000000 45 H 11.556812 9.167445 2.264016 10.224183 0.000000 46 H 8.351942 8.004994 4.767164 7.662247 4.279378 47 H 13.080876 11.118326 4.706560 11.477683 2.452030 48 H 10.373795 10.204374 6.322574 9.286091 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341262988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6942903412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3166 2872. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003420 -0.000002007 2 9 0.000000081 -0.000003703 -0.000001628 3 9 0.000000424 -0.000000407 -0.000001910 4 8 0.000000002 0.000001418 0.000000462 5 7 -0.000000980 -0.000002008 0.000003000 6 7 0.000000205 0.000000195 -0.000001158 7 7 -0.000000837 -0.000000339 0.000003748 8 7 -0.000001239 -0.000002573 0.000004674 9 7 -0.000000155 0.000005543 0.000002219 10 6 0.000000033 -0.000000360 -0.000000260 11 6 0.000000476 -0.000000694 -0.000002046 12 6 -0.000000465 -0.000001918 0.000001129 13 6 0.000000057 -0.000000429 -0.000000547 14 6 0.000000944 0.000001018 -0.000003411 15 6 0.000000427 -0.000001045 -0.000001804 16 6 0.000000173 -0.000002058 -0.000001276 17 6 0.000000271 0.000001301 -0.000000534 18 6 0.000000160 -0.000000592 -0.000000920 19 6 0.000000373 -0.000002080 -0.000001714 20 6 0.000000290 0.000001315 -0.000000983 21 6 -0.000000977 -0.000003155 0.000003093 22 6 0.000000098 -0.000002510 -0.000001216 23 6 0.000000350 -0.000000421 -0.000001345 24 6 0.000000072 0.000000715 -0.000000281 25 6 -0.000001567 -0.000000435 0.000004927 26 6 0.000000237 0.000000083 -0.000000064 27 6 0.000000192 0.000002701 0.000000091 28 6 0.000000014 0.000001362 0.000000275 29 6 0.000000257 0.000003894 0.000001037 30 6 0.000000044 0.000003250 0.000000994 31 6 -0.000000413 0.000004384 0.000001785 32 1 0.000000592 -0.000001963 -0.000002832 33 1 -0.000000537 -0.000001662 0.000001663 34 1 -0.000000361 -0.000003370 0.000000469 35 1 0.000000878 0.000002311 -0.000002763 36 1 0.000001046 0.000001341 -0.000003693 37 1 0.000001261 0.000000752 -0.000004753 38 1 -0.000000324 0.000001515 0.000001776 39 1 0.000000241 0.000002616 -0.000000122 40 1 0.000000325 -0.000003425 -0.000002175 41 1 0.000000375 0.000002626 -0.000000826 42 1 -0.000000951 -0.000004528 0.000002492 43 1 0.000000092 -0.000003438 -0.000001152 44 1 -0.000001471 0.000000358 0.000005932 45 1 0.000000015 -0.000001420 -0.000000495 46 1 0.000000162 0.000003132 0.000000191 47 1 -0.000000159 0.000000772 0.000000597 48 1 0.000000012 0.000005351 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000051 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -1.64D-11 DEPred=-2.21D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00301 0.00362 0.00423 0.00595 Eigenvalues --- 0.00791 0.00910 0.01110 0.01528 0.01590 Eigenvalues --- 0.01834 0.01870 0.01955 0.02115 0.02122 Eigenvalues --- 0.02180 0.02184 0.02207 0.02223 0.02236 Eigenvalues --- 0.02243 0.02247 0.02255 0.02282 0.02294 Eigenvalues --- 0.02297 0.02315 0.02319 0.02332 0.02462 Eigenvalues --- 0.02551 0.02669 0.03101 0.03337 0.04071 Eigenvalues --- 0.04825 0.04953 0.05175 0.05517 0.05664 Eigenvalues --- 0.05775 0.05913 0.06053 0.06531 0.07192 Eigenvalues --- 0.07450 0.07854 0.08333 0.09296 0.12737 Eigenvalues --- 0.14762 0.15495 0.15758 0.15972 0.15996 Eigenvalues --- 0.16000 0.16002 0.16010 0.16016 0.16029 Eigenvalues --- 0.16035 0.16119 0.16159 0.16949 0.17632 Eigenvalues --- 0.18267 0.18894 0.20726 0.21937 0.22288 Eigenvalues --- 0.22460 0.23059 0.23261 0.23876 0.23982 Eigenvalues --- 0.24641 0.24726 0.24832 0.25008 0.25174 Eigenvalues --- 0.25291 0.25740 0.26541 0.26664 0.27517 Eigenvalues --- 0.28538 0.29529 0.29974 0.30912 0.32041 Eigenvalues --- 0.32841 0.33331 0.33363 0.34691 0.34941 Eigenvalues --- 0.34996 0.35026 0.35307 0.35397 0.35893 Eigenvalues --- 0.35932 0.35964 0.36036 0.36066 0.36113 Eigenvalues --- 0.36197 0.36297 0.36495 0.36571 0.36747 Eigenvalues --- 0.37871 0.40008 0.41704 0.42803 0.42957 Eigenvalues --- 0.43644 0.44319 0.45321 0.46147 0.46767 Eigenvalues --- 0.47118 0.47397 0.47696 0.48081 0.48323 Eigenvalues --- 0.48954 0.49563 0.50109 0.52657 0.53445 Eigenvalues --- 0.54052 0.54832 0.56356 0.58608 0.61120 Eigenvalues --- 0.65639 0.68737 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.59813287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52153431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12854 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00308 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13031 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D120 -0.00272 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.356945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597349 2.605482 2 9 0 -3.552193 -0.914040 1.745998 3 9 0 -6.931276 -0.946162 -1.482571 4 8 0 -0.781809 0.289142 -1.229440 5 7 0 -2.155306 1.985562 0.792005 6 7 0 1.555540 -1.055271 0.244787 7 7 0 -1.943792 2.720309 -0.320376 8 7 0 -3.759580 3.467990 0.783438 9 7 0 8.629774 0.828637 -1.738305 10 6 0 -1.498916 -0.196734 -0.124175 11 6 0 -0.868850 -1.561543 0.269917 12 6 0 -1.356847 0.807936 1.038771 13 6 0 -2.968060 -0.400403 -0.484617 14 6 0 -0.773318 -2.487974 -0.938961 15 6 0 0.484335 -1.383585 0.891260 16 6 0 -3.928508 -0.752128 0.455818 17 6 0 -3.410410 -0.241578 -1.794937 18 6 0 2.646535 -0.947048 1.074623 19 6 0 -5.262379 -0.941230 0.156329 20 6 0 -4.740100 -0.422390 -2.148874 21 6 0 -3.247908 2.435185 1.424800 22 6 0 2.385731 -1.203388 2.393213 23 6 0 -5.644075 -0.769088 -1.162292 24 6 0 3.940024 -0.573324 0.493295 25 6 0 -2.930751 3.596649 -0.276190 26 6 0 5.115894 -0.571170 1.249834 27 6 0 4.002965 -0.207900 -0.854830 28 6 0 6.321956 -0.210325 0.681409 29 6 0 5.204937 0.153774 -1.433370 30 6 0 6.373590 0.155469 -0.667366 31 6 0 7.618500 0.527087 -1.258881 32 1 0 -1.530347 -1.997879 1.019792 33 1 0 -0.309768 1.097450 1.110560 34 1 0 -1.677481 0.381446 1.984426 35 1 0 -0.088061 -2.064677 -1.668698 36 1 0 -1.750489 -2.615747 -1.401869 37 1 0 -0.402031 -3.464980 -0.634770 38 1 0 -1.000091 1.231834 -1.316865 39 1 0 -2.680048 0.024119 -2.544457 40 1 0 -5.973705 -1.208709 0.922051 41 1 0 -5.077584 -0.298392 -3.166824 42 1 0 -3.619591 1.987770 2.331461 43 1 0 3.059521 -1.180730 3.232078 44 1 0 -3.047966 4.353592 -1.033156 45 1 0 5.093761 -0.861607 2.290880 46 1 0 3.092444 -0.211703 -1.435436 47 1 0 7.227156 -0.212622 1.271123 48 1 0 5.246992 0.436540 -2.475310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423807 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534388 4.239800 6.277419 0.000000 5 N 4.946647 3.356946 6.048023 2.974992 0.000000 6 N 2.557928 5.325646 8.661507 3.073108 4.828715 7 N 5.862508 4.479436 6.298310 2.843796 1.349808 8 N 7.011591 4.491293 5.888904 4.798320 2.184344 9 N 9.333276 12.789746 15.664022 9.440757 11.138173 10 C 3.794076 2.868453 5.649550 1.404254 2.456145 11 C 2.832429 3.130240 6.340577 2.383418 3.809134 12 C 3.550803 2.878352 6.364612 2.396789 1.444033 13 C 4.967956 2.362345 4.123208 2.410379 2.825448 14 C 3.952952 4.172339 6.371275 2.792280 4.991859 15 C 1.745330 4.152662 7.798570 2.983036 4.281204 16 C 5.202578 1.353659 3.579332 3.718340 3.279056 17 C 6.194446 3.607011 3.604234 2.740620 3.636992 18 C 2.535219 6.235067 9.913309 4.311660 5.633627 19 C 6.509654 2.335064 2.339067 4.848678 4.315564 20 C 7.344471 4.101569 2.349372 4.125494 4.596538 21 C 5.788300 3.378322 5.783901 4.210955 1.340287 22 C 1.712069 5.980096 10.094280 5.038311 5.775317 23 C 7.453292 3.585406 1.338215 4.976544 4.855809 24 C 3.974140 7.603858 11.055687 5.099742 6.617414 25 C 6.978973 4.982143 6.172251 4.057862 2.082777 26 C 4.700955 8.689042 12.358841 6.455218 7.721194 27 C 4.959416 8.021431 10.977100 4.825085 6.741487 28 C 6.071267 9.956274 13.448882 7.373215 8.757747 29 C 6.274977 9.377415 12.186055 5.991747 7.904487 30 C 6.752636 10.270800 13.375261 7.178686 8.844268 31 C 8.176437 11.657209 14.625884 8.403730 10.092600 32 H 2.792562 2.406230 6.044664 3.293906 4.038597 33 H 3.253379 3.868228 7.398990 2.520276 2.072735 34 H 3.180037 2.291217 6.433115 3.337617 2.055085 35 H 4.377379 4.998431 6.936520 2.492929 5.170396 36 H 4.823341 4.006371 5.443765 3.066994 5.113609 37 H 3.908451 4.700944 7.049415 3.819855 5.900683 38 H 5.137442 4.527596 6.320608 0.971575 2.519912 39 H 6.387579 4.477586 4.487982 2.324396 3.905712 40 H 6.925845 2.574770 2.601553 5.816206 4.980005 41 H 8.292877 5.180893 2.586984 4.748930 5.424802 42 H 5.645777 2.961049 5.841409 4.859873 2.124632 43 H 2.445003 6.781910 11.049839 6.068071 6.570676 44 H 7.934133 5.977113 6.585550 4.657655 3.120196 45 H 4.433388 8.663265 12.603476 6.945445 7.931077 46 H 4.880076 7.400405 10.050702 3.911919 6.109692 47 H 6.772715 10.812578 14.442372 8.405242 9.648428 48 H 7.094055 9.852368 12.296650 6.157951 8.238254 6 7 8 9 10 6 N 0.000000 7 N 5.178777 0.000000 8 N 7.000038 2.252669 0.000000 9 N 7.584626 10.834631 12.915938 0.000000 10 C 3.194201 2.957287 4.400518 10.307626 0.000000 11 C 2.476814 4.454010 5.823764 9.998488 1.554026 12 C 3.547386 2.418461 3.593634 10.365577 1.543369 13 C 4.628590 3.288608 4.147159 11.729963 1.526363 14 C 2.979510 5.373907 6.881710 10.002850 2.537745 15 C 1.293521 4.919940 6.446722 8.840629 2.524482 16 C 5.496473 4.074236 4.236185 12.846145 2.558862 17 C 5.429846 3.619127 4.531096 12.087787 2.539147 18 C 1.374995 6.038760 7.785606 6.845784 4.380052 19 C 6.819446 4.964588 4.700307 14.132019 3.846636 20 C 6.765001 4.586862 4.969399 13.434551 3.828263 21 C 6.053827 2.197193 1.319030 12.396191 3.519274 22 C 2.308006 6.442339 7.885303 7.758005 4.737202 23 C 7.341405 5.155271 5.028918 14.374536 4.311336 24 C 2.445362 6.791860 8.700592 5.379525 5.486817 25 C 6.483717 1.320611 1.351415 11.976870 4.057464 26 C 3.731031 7.945977 9.762498 4.820351 6.766373 27 C 2.813732 6.650111 8.743752 4.823100 5.550196 28 C 4.860381 8.826935 10.732091 3.501497 7.862264 29 C 4.194770 7.676599 9.811260 3.503989 6.839480 30 C 5.050894 8.710778 10.759125 2.586586 7.899080 31 C 6.443940 9.855376 11.928147 1.159075 9.216222 32 H 3.318409 4.922224 5.907712 10.900658 2.133957 33 H 2.977103 2.711325 4.198532 9.386357 2.147919 34 H 3.942451 3.294437 3.912067 10.968054 2.193713 35 H 2.716937 5.306392 7.078377 9.185682 2.804509 36 H 4.009537 5.447980 6.769333 10.941975 2.747256 37 H 3.226825 6.382293 7.832657 10.061134 3.485010 38 H 3.768402 2.024628 4.126311 9.647511 1.926691 39 H 5.185091 3.571842 4.909228 11.367023 2.702149 40 H 7.561201 5.763767 5.176203 14.982986 4.705573 41 H 7.497352 5.199565 5.614920 13.827600 4.698394 42 H 6.355807 3.221359 2.146398 12.959688 3.911453 43 H 3.346880 7.271256 8.608517 7.731105 5.745609 44 H 7.216731 2.096394 2.142592 12.218517 4.891959 45 H 4.091823 8.317207 9.969927 5.620911 7.052513 46 H 2.428339 5.933272 8.087878 5.642345 4.774957 47 H 5.825002 9.759161 11.597116 3.479686 8.836936 48 H 4.821954 7.846446 10.046266 3.484269 7.171899 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514806 2.525233 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170366 3.063833 1.389456 3.861839 4.479010 17 C 3.530645 3.653561 1.392063 3.568367 4.867122 18 C 3.658290 4.371307 5.852669 4.257273 2.213436 19 C 4.438557 4.369378 2.442786 4.872755 5.810380 20 C 4.704763 4.808449 2.431123 4.633129 6.120542 21 C 4.792443 2.524493 3.429977 5.995703 5.366312 22 C 3.902430 4.459466 6.131050 4.767928 2.429741 23 C 5.047968 5.070701 2.785001 5.169983 6.492464 24 C 4.914442 5.501115 6.979100 5.285153 3.571650 25 C 5.581811 3.461678 4.002656 6.489717 6.150487 26 C 6.144773 6.621394 8.269691 6.568697 4.715923 27 C 5.179960 5.774534 6.983503 5.293269 4.100223 28 C 7.328220 7.754263 9.364836 7.626022 5.958054 29 C 6.537154 7.042472 8.246522 6.554602 5.481921 30 C 7.501971 7.943317 9.359959 7.624950 6.283417 31 C 8.873258 9.269031 10.655280 8.922755 7.692210 32 H 1.091000 2.811238 2.623394 2.156386 2.110170 33 H 2.844205 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893623 4.194910 2.997298 35 H 2.149651 4.146337 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419914 2.688817 3.745826 3.730918 39 H 3.703439 3.899327 2.122760 3.538905 4.878432 40 H 5.158422 5.039430 3.415549 5.669560 6.460481 41 H 5.578546 5.723187 3.413903 5.318303 6.969980 42 H 4.941069 2.860605 3.749420 6.231309 5.502947 43 H 4.934725 5.316925 7.124216 5.813528 3.485995 44 H 6.437031 4.441220 4.786204 7.210404 7.006835 45 H 6.334583 6.779786 8.538680 6.891993 4.845432 46 H 4.519087 5.192066 6.137538 4.513537 3.686333 47 H 8.268453 8.647580 10.346995 8.606351 6.854275 48 H 6.995150 7.489819 8.494140 6.867116 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739336 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076421 2.419903 0.000000 21 C 3.400162 4.190248 6.804894 4.131257 4.812849 22 C 6.620178 7.215327 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588928 1.383505 1.382286 24 C 7.870653 7.705514 1.466535 9.215917 9.074601 25 C 4.521417 4.155557 7.319563 5.120147 4.788879 26 C 9.080992 9.059642 2.503940 10.442281 10.426599 27 C 8.057435 7.472822 2.471645 9.349161 8.840913 28 C 10.267252 10.042521 3.769098 11.619241 11.420358 29 C 9.370672 8.631989 3.747966 10.643818 9.987375 30 C 10.402813 9.856761 4.259226 11.716527 11.226883 31 C 11.743508 11.068653 5.686717 13.041312 12.426930 32 H 2.760642 3.813388 4.307388 3.973681 4.777565 33 H 4.116419 4.455210 3.594578 5.440141 5.706283 34 H 2.947670 4.204140 4.614081 4.235907 5.206722 35 H 4.580981 3.791784 4.031491 5.600573 4.956727 36 H 3.415823 2.923443 5.315203 4.191105 3.782407 37 H 4.580938 4.559238 4.307640 5.533366 5.510781 38 H 3.956531 2.865159 4.874897 5.005957 4.173292 39 H 3.341087 1.079724 6.512556 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835872 3.389798 1.079580 42 H 3.334742 4.694775 7.032576 4.001124 5.209397 43 H 7.531525 8.246993 2.209022 8.875337 9.505988 44 H 5.390804 4.671966 8.060202 5.861197 5.188270 45 H 9.207648 9.455119 2.734136 10.574133 10.798572 46 H 7.291273 6.512852 2.653293 8.536333 7.867790 47 H 11.198421 11.070654 4.643283 12.560339 12.448116 48 H 9.705372 8.710532 4.612885 10.921110 10.029273 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764665 8.792498 0.000000 24 C 7.847623 2.534264 9.728014 0.000000 25 C 2.083977 7.644021 5.216030 8.073929 0.000000 26 C 8.889430 3.026682 11.028801 1.398222 9.189557 27 C 8.047222 3.762477 9.668239 1.398191 7.930060 28 C 9.956589 4.405714 12.120122 2.416766 10.051002 29 C 9.210025 4.942929 10.891566 2.416757 8.909650 30 C 10.106804 5.207366 12.063335 2.792941 9.928017 31 C 11.354374 6.611672 13.326114 4.220452 11.030621 32 H 4.771384 4.225301 4.816034 5.677280 5.910960 33 H 3.243601 3.768922 6.091360 4.607953 3.877967 34 H 2.645235 4.380467 5.192248 5.889941 4.125361 35 H 6.308971 4.833279 5.727503 4.808723 6.486183 36 H 5.978648 5.788412 4.315966 6.336014 6.422930 37 H 6.866789 4.696285 5.918204 5.337382 7.509301 38 H 3.743990 5.582005 5.059068 5.562374 3.225338 39 H 4.678750 7.179796 3.365266 7.308230 4.239205 40 H 4.578284 8.487904 2.155553 9.943318 5.812643 41 H 5.648289 9.350620 2.135559 9.735980 5.304337 42 H 1.077201 6.800823 4.889286 8.190594 3.140515 43 H 7.491645 1.076197 9.758715 2.940265 8.427019 44 H 3.124390 8.493827 5.744416 8.685422 1.076893 45 H 9.011236 2.731431 11.279809 2.155349 9.531983 46 H 7.442246 4.017641 8.758541 2.137561 7.219853 47 H 10.805622 5.067553 13.111054 3.397110 10.958458 48 H 9.558701 5.880365 11.035982 3.397147 9.038689 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801539 6.110301 8.060305 7.484093 8.363948 33 H 5.678159 4.915930 6.773051 6.146061 6.979658 34 H 6.899060 6.377787 8.126441 7.687706 8.479552 35 H 6.150572 4.565796 7.074599 5.743929 6.905407 36 H 7.639308 6.260927 8.677008 7.486600 8.615091 37 H 6.509482 5.482789 7.585322 6.720953 7.682301 38 H 6.873429 5.226555 7.725626 6.299060 7.480079 39 H 8.690668 6.897198 9.565420 7.963938 9.247113 40 H 11.112745 10.182970 12.338475 11.505059 12.523695 41 H 11.112527 9.370693 12.031882 10.437411 11.729564 42 H 9.166612 8.548496 10.314487 9.767793 10.593109 43 H 2.920535 4.305729 4.253361 5.305668 5.289059 44 H 9.803771 8.399681 10.562411 9.268713 10.321035 45 H 1.081028 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294396 3.328531 0.000000 34 H 9.846599 2.571644 1.773962 0.000000 35 H 8.141024 3.051660 4.215742 4.674942 0.000000 36 H 9.883107 2.508917 4.709120 4.522774 1.771593 37 H 8.980814 2.482551 4.885740 4.825137 1.768737 38 H 8.647551 4.021465 2.527251 3.475707 3.438396 39 H 10.390658 4.256073 4.486582 4.652269 3.442153 40 H 13.875067 4.513953 6.118341 4.702635 6.487331 41 H 12.865155 5.744467 6.555643 6.209529 5.500862 42 H 11.887760 4.687303 3.638433 2.544111 6.700395 43 H 6.623416 5.160312 4.587270 5.141615 5.891199 44 H 11.334311 6.845360 4.764001 5.173198 7.096416 45 H 4.572043 6.839999 5.867639 6.891212 6.631509 46 H 4.589354 5.530711 4.446462 5.899106 3.688297 47 H 2.664815 8.941150 7.651620 8.952891 8.098459 48 H 2.666824 8.004652 6.646266 8.236540 5.947226 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.022992 4.583675 2.405788 0.000000 40 H 5.021545 6.209509 5.975436 4.938088 0.000000 41 H 4.422077 6.188649 4.731796 2.497906 4.283761 42 H 6.214794 6.991688 4.554503 5.339779 4.212573 43 H 6.831466 5.670331 6.556965 8.231808 9.323957 44 H 7.098667 8.263761 3.744283 4.600405 6.581943 45 H 7.972274 6.748385 7.384670 9.197668 11.157194 46 H 5.406898 4.841098 4.341278 5.882789 9.420553 47 H 9.670470 8.509685 8.744811 10.619199 13.242989 48 H 7.709310 7.107805 6.403166 7.938062 11.838621 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389270 7.447216 0.000000 44 H 5.505710 4.152652 9.280212 0.000000 45 H 11.556816 9.167502 2.264029 10.224247 0.000000 46 H 8.351920 8.004911 4.767157 7.662139 4.279378 47 H 13.080877 11.118361 4.706565 11.477724 2.452031 48 H 10.373774 10.204295 6.322568 9.285980 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890137 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7346545329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6948185708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000003548 -0.000002004 2 9 0.000000154 -0.000003792 -0.000001389 3 9 0.000000647 -0.000000379 -0.000001784 4 8 -0.000000074 0.000001430 0.000000550 5 7 -0.000000553 -0.000001682 0.000002362 6 7 0.000000400 0.000000250 -0.000001244 7 7 -0.000001030 -0.000000200 0.000003697 8 7 -0.000001541 -0.000002500 0.000004703 9 7 -0.000000063 0.000005607 0.000002178 10 6 0.000000067 -0.000000255 -0.000000463 11 6 0.000000458 -0.000000629 -0.000002066 12 6 -0.000000402 -0.000001931 0.000001109 13 6 0.000000285 -0.000000322 -0.000000791 14 6 0.000000996 0.000000957 -0.000003490 15 6 0.000000292 -0.000001034 -0.000001671 16 6 0.000000042 -0.000002093 -0.000001288 17 6 0.000000110 0.000001299 -0.000000649 18 6 0.000000187 -0.000000681 -0.000000873 19 6 0.000000403 -0.000002116 -0.000001582 20 6 0.000000423 0.000001337 -0.000000812 21 6 -0.000001401 -0.000003150 0.000003442 22 6 0.000000193 -0.000002336 -0.000001326 23 6 0.000000086 -0.000000393 -0.000001848 24 6 0.000000209 0.000000714 -0.000000102 25 6 -0.000000949 -0.000000939 0.000004985 26 6 -0.000000138 0.000000045 -0.000000073 27 6 0.000000060 0.000002597 0.000000247 28 6 -0.000000047 0.000001271 0.000000796 29 6 -0.000000165 0.000003845 0.000000766 30 6 0.000000052 0.000003298 0.000000956 31 6 -0.000000050 0.000004396 0.000001623 32 1 0.000000561 -0.000001962 -0.000002817 33 1 -0.000000563 -0.000001674 0.000001657 34 1 -0.000000410 -0.000003455 0.000000561 35 1 0.000000871 0.000002298 -0.000002739 36 1 0.000001057 0.000001343 -0.000003673 37 1 0.000001258 0.000000752 -0.000004734 38 1 -0.000000358 0.000001494 0.000001831 39 1 0.000000180 0.000002613 -0.000000012 40 1 0.000000226 -0.000003452 -0.000002146 41 1 0.000000403 0.000002621 -0.000000748 42 1 -0.000001016 -0.000004473 0.000002693 43 1 0.000000002 -0.000003445 -0.000001222 44 1 -0.000001474 0.000000335 0.000005951 45 1 0.000000041 -0.000001321 -0.000000608 46 1 0.000000215 0.000003087 0.000000185 47 1 -0.000000049 0.000000836 0.000000614 48 1 0.000000077 0.000005338 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000080 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 5.18D-11 DEPred=-1.36D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00216 0.00380 0.00455 0.00598 Eigenvalues --- 0.00799 0.00917 0.01105 0.01520 0.01586 Eigenvalues --- 0.01829 0.01876 0.01954 0.02115 0.02121 Eigenvalues --- 0.02180 0.02185 0.02206 0.02224 0.02235 Eigenvalues --- 0.02246 0.02247 0.02255 0.02281 0.02295 Eigenvalues --- 0.02308 0.02314 0.02319 0.02332 0.02453 Eigenvalues --- 0.02548 0.02657 0.03122 0.03377 0.04084 Eigenvalues --- 0.04848 0.05090 0.05180 0.05514 0.05664 Eigenvalues --- 0.05770 0.05903 0.06088 0.06560 0.07167 Eigenvalues --- 0.07505 0.07882 0.08347 0.09336 0.12753 Eigenvalues --- 0.14704 0.15494 0.15741 0.15953 0.15991 Eigenvalues --- 0.16001 0.16002 0.16007 0.16016 0.16017 Eigenvalues --- 0.16028 0.16119 0.16159 0.16924 0.17609 Eigenvalues --- 0.18266 0.18912 0.21082 0.21923 0.22225 Eigenvalues --- 0.22453 0.23064 0.23219 0.23855 0.23965 Eigenvalues --- 0.24575 0.24729 0.24849 0.25006 0.25175 Eigenvalues --- 0.25285 0.25741 0.26548 0.26775 0.27572 Eigenvalues --- 0.28562 0.29427 0.30030 0.30992 0.32026 Eigenvalues --- 0.32876 0.33382 0.33421 0.34748 0.34944 Eigenvalues --- 0.34996 0.35023 0.35309 0.35440 0.35899 Eigenvalues --- 0.35932 0.35964 0.36036 0.36071 0.36114 Eigenvalues --- 0.36192 0.36292 0.36490 0.36572 0.36757 Eigenvalues --- 0.37800 0.40018 0.41628 0.42658 0.42941 Eigenvalues --- 0.43790 0.44247 0.45251 0.46154 0.46851 Eigenvalues --- 0.47204 0.47439 0.47719 0.48075 0.48327 Eigenvalues --- 0.48906 0.49585 0.50144 0.52683 0.53494 Eigenvalues --- 0.54072 0.54709 0.56537 0.58730 0.61077 Eigenvalues --- 0.65478 0.68673 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.46792889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32893 0.67107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A55 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D7 1.33324 -0.00000 -0.00000 0.00000 -0.00000 1.33324 D8 3.02527 -0.00000 -0.00000 -0.00000 -0.00000 3.02527 D9 0.01590 0.00000 -0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00001 1.05600 D12 3.12592 0.00000 0.00001 0.00000 0.00001 3.12593 D13 1.96172 0.00000 0.00000 -0.00000 0.00000 1.96172 D14 -2.24869 -0.00000 0.00000 0.00000 0.00000 -2.24868 D15 -0.17876 0.00000 0.00000 0.00000 0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 -0.00000 0.00000 -0.02247 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 0.00000 0.00000 0.00000 0.00000 0.13150 D20 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 -0.00000 0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 D24 -0.00474 -0.00000 -0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 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0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 0.00000 0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13535 0.00000 -0.00000 0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D88 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03070 -0.00000 -0.00004 -0.00000 -0.00004 -3.03074 D90 0.11128 -0.00000 -0.00004 -0.00000 -0.00004 0.11124 D91 0.11739 -0.00000 -0.00004 -0.00000 -0.00004 0.11735 D92 -3.02381 -0.00000 -0.00004 -0.00000 -0.00004 -3.02385 D93 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00001 0.01344 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12854 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D108 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13031 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13695 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.107318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597346 2.605476 2 9 0 -3.552191 -0.914062 1.745992 3 9 0 -6.931277 -0.946159 -1.482574 4 8 0 -0.781811 0.289153 -1.229437 5 7 0 -2.155312 1.985560 0.792016 6 7 0 1.555542 -1.055269 0.244783 7 7 0 -1.943801 2.720310 -0.320363 8 7 0 -3.759588 3.467985 0.783455 9 7 0 8.629784 0.828614 -1.738306 10 6 0 -1.498917 -0.196730 -0.124175 11 6 0 -0.868848 -1.561540 0.269910 12 6 0 -1.356852 0.807934 1.038777 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773314 -2.487965 -0.938972 15 6 0 0.484336 -1.383583 0.891254 16 6 0 -3.928508 -0.752137 0.455814 17 6 0 -3.410413 -0.241563 -1.794936 18 6 0 2.646536 -0.947044 1.074620 19 6 0 -5.262378 -0.941240 0.156324 20 6 0 -4.740103 -0.422374 -2.148874 21 6 0 -3.247914 2.435180 1.424814 22 6 0 2.385730 -1.203383 2.393210 23 6 0 -5.644076 -0.769085 -1.162295 24 6 0 3.940026 -0.573323 0.493293 25 6 0 -2.930761 3.596648 -0.276174 26 6 0 5.115888 -0.571127 1.249845 27 6 0 4.002978 -0.207946 -0.854845 28 6 0 6.321953 -0.210288 0.681420 29 6 0 5.204951 0.153721 -1.433384 30 6 0 6.373597 0.155457 -0.667368 31 6 0 7.618509 0.527068 -1.258883 32 1 0 -1.530344 -1.997881 1.019783 33 1 0 -0.309773 1.097449 1.110570 34 1 0 -1.677486 0.381437 1.984428 35 1 0 -0.088056 -2.064664 -1.668706 36 1 0 -1.750484 -2.615737 -1.401882 37 1 0 -0.402025 -3.464972 -0.634786 38 1 0 -1.000095 1.231845 -1.316857 39 1 0 -2.680052 0.024144 -2.544454 40 1 0 -5.973703 -1.208729 0.922044 41 1 0 -5.077588 -0.298366 -3.166822 42 1 0 -3.619593 1.987764 2.331476 43 1 0 3.059519 -1.180727 3.232075 44 1 0 -3.047978 4.353592 -1.033138 45 1 0 5.093748 -0.861523 2.290902 46 1 0 3.092463 -0.211780 -1.435460 47 1 0 7.227145 -0.212552 1.271144 48 1 0 5.247014 0.436449 -2.475334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534385 4.239800 6.277420 0.000000 5 N 4.946641 3.356955 6.048022 2.974992 0.000000 6 N 2.557928 5.325645 8.661510 3.073111 4.828720 7 N 5.862502 4.479442 6.298305 2.843793 1.349808 8 N 7.011585 4.491306 5.888901 4.798319 2.184344 9 N 9.333276 12.789752 15.664030 9.440768 11.138194 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340578 2.383418 3.809134 12 C 3.550797 2.878356 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172333 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798571 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279061 17 C 6.194446 3.607011 3.604234 2.740620 3.636987 18 C 2.535219 6.235066 9.913311 4.311662 5.633629 19 C 6.509652 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788294 3.378336 5.783902 4.210956 1.340288 22 C 1.712068 5.980092 10.094280 5.038309 5.775313 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603859 11.055690 5.099746 6.617421 25 C 6.978966 4.982152 6.172246 4.057860 2.082776 26 C 4.700954 8.689036 12.358840 6.455213 7.721179 27 C 4.959417 8.021442 10.977109 4.825105 6.741525 28 C 6.071266 9.956270 13.448883 7.373213 8.757739 29 C 6.274978 9.377426 12.186065 5.991766 7.904525 30 C 6.752637 10.270805 13.375267 7.178695 8.844285 31 C 8.176437 11.657215 14.625891 8.403740 10.092619 32 H 2.792562 2.406223 6.044666 3.293906 4.038597 33 H 3.253371 3.868231 7.398989 2.520277 2.072735 34 H 3.180032 2.291219 6.433112 3.337616 2.055085 35 H 4.377380 4.998427 6.936524 2.492931 5.170397 36 H 4.823343 4.006364 5.443768 3.066993 5.113609 37 H 3.908455 4.700934 7.049417 3.819856 5.900684 38 H 5.137438 4.527599 6.320608 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905705 40 H 6.925842 2.574770 2.601552 5.816207 4.980010 41 H 8.292878 5.180893 2.586985 4.748930 5.424795 42 H 5.645773 2.961069 5.841415 4.859876 2.124632 43 H 2.445003 6.781906 11.049838 6.068069 6.570671 44 H 7.934126 5.977121 6.585542 4.657651 3.120195 45 H 4.433387 8.663252 12.603471 6.945433 7.931041 46 H 4.880078 7.400423 10.050716 3.911953 6.109754 47 H 6.772714 10.812570 14.442370 8.405236 9.648407 48 H 7.094056 9.852385 12.296664 6.157978 8.238310 6 7 8 9 10 6 N 0.000000 7 N 5.178782 0.000000 8 N 7.000043 2.252669 0.000000 9 N 7.584626 10.834656 12.915963 0.000000 10 C 3.194204 2.957284 4.400518 10.307635 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547392 2.418461 3.593634 10.365593 1.543370 13 C 4.628592 3.288605 4.147159 11.729972 1.526363 14 C 2.979508 5.373904 6.881710 10.002844 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524482 16 C 5.496474 4.074237 4.236191 12.846153 2.558862 17 C 5.429851 3.619117 4.531090 12.087797 2.539147 18 C 1.374995 6.038762 7.785608 6.845785 4.380053 19 C 6.819447 4.964588 4.700312 14.132027 3.846636 20 C 6.765005 4.586853 4.969392 13.434560 3.828263 21 C 6.053833 2.197193 1.319030 12.396213 3.519276 22 C 2.308005 6.442335 7.885298 7.758005 4.737200 23 C 7.341408 5.155266 5.028917 14.374544 4.311337 24 C 2.445362 6.791868 8.700599 5.379525 5.486820 25 C 6.483721 1.320611 1.351415 11.976897 4.057462 26 C 3.731033 7.945962 9.762480 4.820351 6.766369 27 C 2.813731 6.650153 8.743794 4.823100 5.550212 28 C 4.860382 8.826928 10.732081 3.501497 7.862263 29 C 4.194769 7.676643 9.811304 3.503989 6.839495 30 C 5.050894 8.710797 10.759144 2.586586 7.899087 31 C 6.443940 9.855399 11.928170 1.159075 9.216231 32 H 3.318409 4.922222 5.907713 10.900657 2.133958 33 H 2.977109 2.711327 4.198532 9.386376 2.147920 34 H 3.942456 3.294437 3.912067 10.968069 2.193712 35 H 2.716935 5.306391 7.078378 9.185676 2.804511 36 H 4.009535 5.447976 6.769333 10.941970 2.747255 37 H 3.226822 6.382291 7.832658 10.061124 3.485011 38 H 3.768406 2.024625 4.126310 9.647527 1.926691 39 H 5.185097 3.571828 4.909217 11.367033 2.702149 40 H 7.561201 5.763769 5.176212 14.982993 4.705574 41 H 7.497356 5.199553 5.614910 13.827610 4.698394 42 H 6.355813 3.221359 2.146397 12.959707 3.911458 43 H 3.346880 7.271252 8.608512 7.731106 5.745608 44 H 7.216734 2.096394 2.142592 12.218546 4.891956 45 H 4.091826 8.317170 9.969884 5.620910 7.052502 46 H 2.428336 5.933341 8.087945 5.642346 4.774983 47 H 5.825004 9.759140 11.597090 3.479686 8.836930 48 H 4.821953 7.846511 10.046333 3.484270 7.171922 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861836 4.479009 17 C 3.530649 3.653558 1.392063 3.568373 4.867124 18 C 3.658291 4.371310 5.852670 4.257272 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704766 4.808447 2.431123 4.633135 6.120544 21 C 4.792445 2.524494 3.429980 5.995706 5.366314 22 C 3.902430 4.459462 6.131049 4.767929 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492465 24 C 4.914443 5.501122 6.979104 5.285151 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144775 6.621383 8.269688 6.568705 4.715924 27 C 5.179959 5.774564 6.983516 5.293253 4.100222 28 C 7.328222 7.754258 9.364836 7.626027 5.958055 29 C 6.537153 7.042502 8.246535 6.554586 5.481920 30 C 7.501972 7.943330 9.359966 7.624945 6.283418 31 C 8.873259 9.269047 10.655288 8.922750 7.692210 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893621 4.194910 2.997299 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688817 3.745826 3.730918 39 H 3.703444 3.899324 2.122760 3.538914 4.878436 40 H 5.158420 5.039432 3.415549 5.669557 6.460480 41 H 5.578550 5.723184 3.413903 5.318311 6.969984 42 H 4.941074 2.860607 3.749428 6.231316 5.502950 43 H 4.934725 5.316922 7.124215 5.813529 3.485995 44 H 6.437028 4.441220 4.786200 7.210401 7.006833 45 H 6.334586 6.779759 8.538671 6.892011 4.845434 46 H 4.519084 5.192115 6.137559 4.513507 3.686332 47 H 8.268455 8.647566 10.346991 8.606362 6.854276 48 H 6.995148 7.489861 8.494159 6.867093 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739339 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190245 6.804896 4.131264 4.812846 22 C 6.620176 7.215327 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870655 7.705519 1.466535 9.215919 9.074606 25 C 4.521420 4.155547 7.319565 5.120148 4.788868 26 C 9.080988 9.059642 2.503940 10.442278 10.426599 27 C 8.057446 7.472836 2.471646 9.349171 8.840925 28 C 10.267251 10.042523 3.769098 11.619240 11.420360 29 C 9.370684 8.632003 3.747967 10.643829 9.987387 30 C 10.402818 9.856769 4.259227 11.716532 11.226890 31 C 11.743515 11.068662 5.686717 13.041318 12.426939 32 H 2.760639 3.813392 4.307388 3.973680 4.777568 33 H 4.116420 4.455209 3.594580 5.440141 5.706282 34 H 2.947669 4.204136 4.614085 4.235904 5.206719 35 H 4.580980 3.791791 4.031489 5.600573 4.956734 36 H 3.415820 2.923449 5.315203 4.191103 3.782414 37 H 4.580934 4.559244 4.307639 5.533363 5.510787 38 H 3.956533 2.865157 4.874898 5.005958 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694778 7.032579 4.001136 5.209400 43 H 7.531522 8.246993 2.209022 8.875335 9.505988 44 H 5.390806 4.671954 8.060203 5.861197 5.188257 45 H 9.207638 9.455114 2.734136 10.574125 10.798568 46 H 7.291292 6.512872 2.653293 8.536349 7.867807 47 H 11.198416 11.070652 4.643283 12.560334 12.448115 48 H 9.705389 8.710551 4.612885 10.921125 10.029290 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792498 0.000000 24 C 7.847630 2.534264 9.728017 0.000000 25 C 2.083977 7.644017 5.216025 8.073937 0.000000 26 C 8.889413 3.026680 11.028800 1.398222 9.189540 27 C 8.047260 3.762478 9.668250 1.398191 7.930104 28 C 9.956580 4.405713 12.120123 2.416766 10.050993 29 C 9.210064 4.942930 10.891577 2.416757 8.909697 30 C 10.106821 5.207366 12.063341 2.792941 9.928037 31 C 11.354394 6.611673 13.326121 4.220452 11.030646 32 H 4.771386 4.225301 4.816035 5.677280 5.910959 33 H 3.243600 3.768916 6.091359 4.607961 3.877968 34 H 2.645235 4.380466 5.192245 5.889949 4.125361 35 H 6.308974 4.833279 5.727506 4.808720 6.486183 36 H 5.978651 5.788413 4.315968 6.336012 6.422927 37 H 6.866791 4.696288 5.918206 5.337378 7.509300 38 H 3.743991 5.582001 5.059068 5.562380 3.225335 39 H 4.678744 7.179798 3.365265 7.308236 4.239190 40 H 4.578294 8.487902 2.155553 9.943320 5.812647 41 H 5.648283 9.350621 2.135559 9.735985 5.304323 42 H 1.077201 6.800819 4.889293 8.190600 3.140515 43 H 7.491640 1.076197 9.758714 2.940265 8.427015 44 H 3.124390 8.493822 5.744409 8.685430 1.076893 45 H 9.011197 2.731427 11.279804 2.155349 9.531942 46 H 7.442307 4.017643 8.758557 2.137561 7.219924 47 H 10.805598 5.067551 13.111052 3.397110 10.958433 48 H 9.558760 5.880367 11.035997 3.397147 9.038760 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801541 6.110299 8.060307 7.484091 8.363948 33 H 5.678146 4.915967 6.773044 6.146097 6.979674 34 H 6.899052 6.377815 8.126438 7.687733 8.479566 35 H 6.150579 4.565778 7.074604 5.743913 6.905402 36 H 7.639316 6.260913 8.677013 7.486586 8.615086 37 H 6.509496 5.482763 7.585331 6.720928 7.682293 38 H 6.873420 5.226585 7.725622 6.299089 7.480092 39 H 8.690669 6.897212 9.565423 7.963953 9.247122 40 H 11.112741 10.182979 12.338474 11.505070 12.523700 41 H 11.112528 9.370704 12.031884 10.437423 11.729572 42 H 9.166596 8.548531 10.314478 9.767829 10.593124 43 H 2.920532 4.305733 4.253360 5.305671 5.289060 44 H 9.803753 8.399727 10.562401 9.268763 10.321056 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294413 3.328529 0.000000 34 H 9.846614 2.571643 1.773962 0.000000 35 H 8.141018 3.051660 4.215743 4.674943 0.000000 36 H 9.883102 2.508917 4.709120 4.522773 1.771593 37 H 8.980804 2.482550 4.885740 4.825137 1.768737 38 H 8.647566 4.021465 2.527253 3.475707 3.438398 39 H 10.390668 4.256077 4.486580 4.652265 3.442164 40 H 13.875074 4.513951 6.118342 4.702634 6.487330 41 H 12.865164 5.744471 6.555641 6.209525 5.500871 42 H 11.887777 4.687310 3.638432 2.544113 6.700402 43 H 6.623418 5.160312 4.587265 5.141614 5.891200 44 H 11.334337 6.845357 4.764002 5.173198 7.096414 45 H 4.572043 6.840003 5.867605 6.891189 6.631526 46 H 4.589354 5.530707 4.446522 5.899149 3.688263 47 H 2.664815 8.941152 7.651603 8.952880 8.098470 48 H 2.666824 8.004648 6.646316 8.236578 5.947201 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023001 4.583685 2.405783 0.000000 40 H 5.021542 6.209504 5.975438 4.938088 0.000000 41 H 4.422085 6.188657 4.731793 2.497905 4.283761 42 H 6.214801 6.991694 4.554505 5.339778 4.212589 43 H 6.831467 5.670333 6.556962 8.231809 9.323955 44 H 7.098663 8.263758 3.744279 4.600388 6.581947 45 H 7.972291 6.748416 7.384648 9.197665 11.157186 46 H 5.406872 4.841052 4.341330 5.882810 9.420568 47 H 9.670480 8.509703 8.744799 10.619198 13.242985 48 H 7.709288 7.107767 6.403210 7.938083 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389271 7.447211 0.000000 44 H 5.505692 4.152652 9.280208 0.000000 45 H 11.556814 9.167464 2.264020 10.224205 0.000000 46 H 8.351936 8.004967 4.767162 7.662212 4.279378 47 H 13.080878 11.118338 4.706562 11.477698 2.452031 48 H 10.373790 10.204349 6.322572 9.286056 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342564804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944205218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2936 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000003394 -0.000002020 2 9 0.000000105 -0.000003719 -0.000001530 3 9 0.000000444 -0.000000404 -0.000001893 4 8 -0.000000038 0.000001422 0.000000481 5 7 -0.000000890 -0.000001944 0.000002843 6 7 0.000000280 0.000000202 -0.000001134 7 7 -0.000000888 -0.000000279 0.000003758 8 7 -0.000001322 -0.000002521 0.000004648 9 7 -0.000000239 0.000005500 0.000002231 10 6 0.000000045 -0.000000365 -0.000000278 11 6 0.000000504 -0.000000680 -0.000002102 12 6 -0.000000462 -0.000001936 0.000001129 13 6 0.000000115 -0.000000404 -0.000000665 14 6 0.000000953 0.000001031 -0.000003414 15 6 0.000000377 -0.000001074 -0.000001773 16 6 0.000000206 -0.000002040 -0.000001310 17 6 0.000000259 0.000001299 -0.000000511 18 6 0.000000240 -0.000000544 -0.000000906 19 6 0.000000313 -0.000002101 -0.000001705 20 6 0.000000332 0.000001319 -0.000000953 21 6 -0.000001029 -0.000003122 0.000003148 22 6 0.000000141 -0.000002519 -0.000001292 23 6 0.000000327 -0.000000406 -0.000001445 24 6 0.000000096 0.000000708 -0.000000237 25 6 -0.000001420 -0.000000591 0.000004952 26 6 -0.000000040 0.000000049 -0.000000116 27 6 0.000000061 0.000002621 0.000000317 28 6 -0.000000073 0.000001227 0.000000724 29 6 -0.000000150 0.000003876 0.000000818 30 6 -0.000000132 0.000003191 0.000001057 31 6 0.000000346 0.000004640 0.000001480 32 1 0.000000575 -0.000001971 -0.000002807 33 1 -0.000000538 -0.000001672 0.000001659 34 1 -0.000000373 -0.000003380 0.000000506 35 1 0.000000870 0.000002312 -0.000002751 36 1 0.000001039 0.000001338 -0.000003700 37 1 0.000001264 0.000000745 -0.000004752 38 1 -0.000000332 0.000001502 0.000001789 39 1 0.000000220 0.000002609 -0.000000096 40 1 0.000000303 -0.000003432 -0.000002159 41 1 0.000000383 0.000002624 -0.000000798 42 1 -0.000000982 -0.000004549 0.000002553 43 1 0.000000059 -0.000003443 -0.000001190 44 1 -0.000001486 0.000000357 0.000005945 45 1 0.000000047 -0.000001408 -0.000000540 46 1 0.000000185 0.000003143 0.000000178 47 1 -0.000000024 0.000000789 0.000000608 48 1 0.000000078 0.000005396 0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000046 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -4.00D-11 DEPred=-3.11D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00306 0.00358 0.00416 0.00592 Eigenvalues --- 0.00810 0.00913 0.01116 0.01538 0.01595 Eigenvalues --- 0.01832 0.01871 0.01955 0.02116 0.02121 Eigenvalues --- 0.02180 0.02184 0.02208 0.02224 0.02237 Eigenvalues --- 0.02244 0.02248 0.02255 0.02282 0.02294 Eigenvalues --- 0.02299 0.02314 0.02320 0.02332 0.02464 Eigenvalues --- 0.02550 0.02691 0.03096 0.03331 0.04071 Eigenvalues --- 0.04829 0.04959 0.05177 0.05519 0.05667 Eigenvalues --- 0.05779 0.05938 0.06130 0.06521 0.07206 Eigenvalues --- 0.07459 0.07862 0.08346 0.09305 0.12739 Eigenvalues --- 0.14832 0.15502 0.15761 0.15976 0.15994 Eigenvalues --- 0.16000 0.16003 0.16010 0.16015 0.16023 Eigenvalues --- 0.16043 0.16118 0.16154 0.16968 0.17670 Eigenvalues --- 0.18260 0.18906 0.20919 0.21944 0.22300 Eigenvalues --- 0.22463 0.23071 0.23283 0.23877 0.23982 Eigenvalues --- 0.24643 0.24733 0.24848 0.25008 0.25176 Eigenvalues --- 0.25292 0.25742 0.26590 0.26638 0.27638 Eigenvalues --- 0.28534 0.29596 0.29983 0.30949 0.32048 Eigenvalues --- 0.32768 0.33342 0.33390 0.34720 0.34940 Eigenvalues --- 0.34996 0.35024 0.35309 0.35401 0.35902 Eigenvalues --- 0.35932 0.35969 0.36023 0.36065 0.36113 Eigenvalues --- 0.36205 0.36298 0.36488 0.36574 0.36751 Eigenvalues --- 0.37898 0.39978 0.41570 0.42723 0.42942 Eigenvalues --- 0.43753 0.44314 0.45341 0.46132 0.46892 Eigenvalues --- 0.47260 0.47405 0.47878 0.48088 0.48323 Eigenvalues --- 0.48914 0.49547 0.50108 0.52658 0.53489 Eigenvalues --- 0.54043 0.54864 0.56229 0.58591 0.61034 Eigenvalues --- 0.65674 0.68608 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.68721294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66735 0.33265 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 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 -0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93655 -0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 0.00000 -0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 -0.00000 0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 -0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 -0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 0.00000 -0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 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0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 0.00000 2.13063 A63 2.12664 -0.00000 -0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 -0.00000 2.15473 A69 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 -0.00000 0.00000 -0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 0.00000 2.07644 A72 2.10731 0.00000 -0.00000 0.00000 0.00000 2.10731 A73 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-3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.975345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597343 2.605479 2 9 0 -3.552192 -0.914061 1.745993 3 9 0 -6.931275 -0.946162 -1.482575 4 8 0 -0.781810 0.289152 -1.229436 5 7 0 -2.155313 1.985561 0.792014 6 7 0 1.555542 -1.055268 0.244785 7 7 0 -1.943799 2.720310 -0.320365 8 7 0 -3.759591 3.467984 0.783447 9 7 0 8.629783 0.828614 -1.738309 10 6 0 -1.498917 -0.196730 -0.124174 11 6 0 -0.868848 -1.561539 0.269913 12 6 0 -1.356853 0.807935 1.038777 13 6 0 -2.968061 -0.400401 -0.484617 14 6 0 -0.773314 -2.487966 -0.938968 15 6 0 0.484336 -1.383581 0.891257 16 6 0 -3.928508 -0.752137 0.455815 17 6 0 -3.410412 -0.241565 -1.794936 18 6 0 2.646537 -0.947043 1.074621 19 6 0 -5.262378 -0.941240 0.156324 20 6 0 -4.740101 -0.422377 -2.148874 21 6 0 -3.247917 2.435180 1.424809 22 6 0 2.385731 -1.203381 2.393212 23 6 0 -5.644075 -0.769087 -1.162296 24 6 0 3.940027 -0.573323 0.493294 25 6 0 -2.930761 3.596647 -0.276180 26 6 0 5.115891 -0.571142 1.249841 27 6 0 4.002975 -0.207932 -0.854841 28 6 0 6.321956 -0.210302 0.681415 29 6 0 5.204947 0.153736 -1.433381 30 6 0 6.373596 0.155457 -0.667369 31 6 0 7.618508 0.527069 -1.258885 32 1 0 -1.530344 -1.997880 1.019787 33 1 0 -0.309774 1.097451 1.110571 34 1 0 -1.677489 0.381440 1.984429 35 1 0 -0.088056 -2.064665 -1.668702 36 1 0 -1.750484 -2.615738 -1.401877 37 1 0 -0.402025 -3.464972 -0.634780 38 1 0 -1.000094 1.231844 -1.316856 39 1 0 -2.680050 0.024142 -2.544453 40 1 0 -5.973704 -1.208729 0.922043 41 1 0 -5.077585 -0.298370 -3.166823 42 1 0 -3.619599 1.987765 2.331470 43 1 0 3.059520 -1.180723 3.232077 44 1 0 -3.047976 4.353591 -1.033145 45 1 0 5.093753 -0.861550 2.290894 46 1 0 3.092457 -0.211754 -1.435452 47 1 0 7.227151 -0.212578 1.271136 48 1 0 5.247008 0.436476 -2.475328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423803 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534384 4.239800 6.277420 0.000000 5 N 4.946642 3.356956 6.048022 2.974991 0.000000 6 N 2.557928 5.325646 8.661509 3.073110 4.828721 7 N 5.862502 4.479444 6.298307 2.843793 1.349808 8 N 7.011588 4.491306 5.888898 4.798317 2.184344 9 N 9.333277 12.789753 15.664028 9.440766 11.138194 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340578 2.383418 3.809134 12 C 3.550799 2.878356 6.364610 2.396790 1.444033 13 C 4.967955 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172332 6.371276 2.792280 4.991860 15 C 1.745330 4.152660 7.798571 2.983036 4.281205 16 C 5.202576 1.353659 3.579331 3.718341 3.279061 17 C 6.194447 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235067 9.913311 4.311661 5.633631 19 C 6.509653 2.335064 2.339067 4.848678 4.315567 20 C 7.344472 4.101569 2.349372 4.125494 4.596533 21 C 5.788297 3.378336 5.783898 4.210954 1.340288 22 C 1.712068 5.980094 10.094281 5.038308 5.775316 23 C 7.453292 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603860 11.055689 5.099745 6.617423 25 C 6.978967 4.982153 6.172246 4.057858 2.082776 26 C 4.700954 8.689040 12.358841 6.455215 7.721188 27 C 4.959416 8.021439 10.977106 4.825099 6.741517 28 C 6.071266 9.956273 13.448884 7.373215 8.757747 29 C 6.274977 9.377424 12.186061 5.991761 7.904517 30 C 6.752637 10.270806 13.375266 7.178693 8.844285 31 C 8.176438 11.657216 14.625890 8.403739 10.092620 32 H 2.792562 2.406223 6.044666 3.293906 4.038597 33 H 3.253371 3.868231 7.398989 2.520277 2.072735 34 H 3.180035 2.291219 6.433111 3.337617 2.055085 35 H 4.377380 4.998426 6.936522 2.492931 5.170397 36 H 4.823343 4.006363 5.443767 3.066994 5.113609 37 H 3.908454 4.700934 7.049416 3.819856 5.900684 38 H 5.137437 4.527599 6.320608 0.971575 2.519911 39 H 6.387580 4.477586 4.487982 2.324396 3.905704 40 H 6.925844 2.574771 2.601552 5.816207 4.980010 41 H 8.292878 5.180893 2.586985 4.748929 5.424795 42 H 5.645777 2.961067 5.841409 4.859874 2.124632 43 H 2.445003 6.781909 11.049840 6.068068 6.570674 44 H 7.934127 5.977122 6.585543 4.657650 3.120195 45 H 4.433388 8.663258 12.603474 6.945437 7.931056 46 H 4.880077 7.400417 10.050711 3.911943 6.109737 47 H 6.772714 10.812575 14.442371 8.405239 9.648419 48 H 7.094056 9.852381 12.296659 6.157970 8.238297 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000043 2.252669 0.000000 9 N 7.584627 10.834654 12.915964 0.000000 10 C 3.194204 2.957285 4.400517 10.307635 0.000000 11 C 2.476814 4.454008 5.823763 9.998489 1.554026 12 C 3.547393 2.418461 3.593634 10.365594 1.543370 13 C 4.628592 3.288606 4.147157 11.729971 1.526363 14 C 2.979507 5.373905 6.881708 10.002844 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524482 16 C 5.496474 4.074239 4.236190 12.846152 2.558862 17 C 5.429850 3.619118 4.531086 12.087795 2.539147 18 C 1.374995 6.038762 7.785610 6.845785 4.380053 19 C 6.819447 4.964590 4.700310 14.132026 3.846636 20 C 6.765004 4.586854 4.969388 13.434558 3.828263 21 C 6.053834 2.197193 1.319030 12.396215 3.519275 22 C 2.308006 6.442336 7.885302 7.758006 4.737201 23 C 7.341407 5.155268 5.028914 14.374542 4.311337 24 C 2.445362 6.791867 8.700601 5.379526 5.486820 25 C 6.483721 1.320611 1.351415 11.976895 4.057461 26 C 3.731032 7.945969 9.762492 4.820352 6.766372 27 C 2.813731 6.650142 8.743785 4.823101 5.550208 28 C 4.860382 8.826933 10.732091 3.501497 7.862265 29 C 4.194769 7.676632 9.811295 3.503990 6.839492 30 C 5.050894 8.710795 10.759144 2.586587 7.899087 31 C 6.443941 9.855397 11.928170 1.159075 9.216230 32 H 3.318409 4.922222 5.907713 10.900658 2.133958 33 H 2.977111 2.711326 4.198533 9.386377 2.147920 34 H 3.942458 3.294437 3.912067 10.968072 2.193712 35 H 2.716934 5.306391 7.078376 9.185676 2.804510 36 H 4.009535 5.447977 6.769330 10.941969 2.747256 37 H 3.226821 6.382291 7.832656 10.061124 3.485011 38 H 3.768405 2.024625 4.126308 9.647525 1.926691 39 H 5.185096 3.571828 4.909213 11.367030 2.702149 40 H 7.561201 5.763772 5.176210 14.982993 4.705574 41 H 7.497355 5.199554 5.614905 13.827606 4.698394 42 H 6.355815 3.221359 2.146397 12.959710 3.911457 43 H 3.346880 7.271253 8.608516 7.731106 5.745608 44 H 7.216733 2.096394 2.142592 12.218543 4.891956 45 H 4.091825 8.317184 9.969904 5.620911 7.052507 46 H 2.428337 5.933321 8.087926 5.642346 4.774976 47 H 5.825003 9.759151 11.597106 3.479687 8.836934 48 H 4.821953 7.846494 10.046317 3.484270 7.171916 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479010 17 C 3.530649 3.653558 1.392063 3.568373 4.867124 18 C 3.658291 4.371311 5.852670 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872753 5.810380 20 C 4.704766 4.808446 2.431123 4.633135 6.120544 21 C 4.792444 2.524494 3.429977 5.995704 5.366314 22 C 3.902430 4.459465 6.131049 4.767929 2.429741 23 C 5.047969 5.070700 2.785001 5.169984 6.492466 24 C 4.914442 5.501123 6.979103 5.285150 3.571650 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144774 6.621391 8.269690 6.568701 4.715924 27 C 5.179959 5.774559 6.983513 5.293257 4.100222 28 C 7.328221 7.754264 9.364837 7.626024 5.958054 29 C 6.537153 7.042497 8.246532 6.554589 5.481920 30 C 7.501971 7.943331 9.359965 7.624944 6.283418 31 C 8.873259 9.269048 10.655287 8.922749 7.692210 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714523 1.085801 2.893621 4.194910 2.997301 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730918 39 H 3.703444 3.899323 2.122760 3.538914 4.878435 40 H 5.158420 5.039432 3.415549 5.669556 6.460480 41 H 5.578550 5.723184 3.413903 5.318310 6.969983 42 H 4.941073 2.860607 3.749424 6.231314 5.502951 43 H 4.934725 5.316924 7.124216 5.813528 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334585 6.779772 8.538675 6.892004 4.845433 46 H 4.519085 5.192103 6.137553 4.513515 3.686332 47 H 8.268454 8.647575 10.346994 8.606357 6.854276 48 H 6.995149 7.489853 8.494154 6.867098 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739338 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400168 4.190241 6.804899 4.131261 4.812842 22 C 6.620177 7.215327 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870655 7.705518 1.466535 9.215919 9.074605 25 C 4.521421 4.155546 7.319565 5.120149 4.788867 26 C 9.080990 9.059643 2.503940 10.442280 10.426599 27 C 8.057443 7.472831 2.471646 9.349168 8.840921 28 C 10.267253 10.042523 3.769098 11.619241 11.420359 29 C 9.370681 8.631998 3.747966 10.643826 9.987383 30 C 10.402818 9.856767 4.259227 11.716532 11.226888 31 C 11.743515 11.068660 5.686718 13.041318 12.426937 32 H 2.760639 3.813392 4.307388 3.973680 4.777569 33 H 4.116420 4.455209 3.594582 5.440141 5.706282 34 H 2.947668 4.204136 4.614088 4.235904 5.206718 35 H 4.580979 3.791790 4.031489 5.600572 4.956732 36 H 3.415818 2.923449 5.315202 4.191102 3.782413 37 H 4.580933 4.559244 4.307638 5.533362 5.510787 38 H 3.956533 2.865158 4.874897 5.005959 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334752 4.694773 7.032583 4.001132 5.209394 43 H 7.531524 8.246993 2.209022 8.875336 9.505988 44 H 5.390807 4.671953 8.060203 5.861199 5.188257 45 H 9.207643 9.455116 2.734136 10.574129 10.798570 46 H 7.291286 6.512866 2.653292 8.536344 7.867801 47 H 11.198419 11.070653 4.643283 12.560337 12.448116 48 H 9.705384 8.710545 4.612885 10.921121 10.029284 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764663 8.792499 0.000000 24 C 7.847633 2.534264 9.728016 0.000000 25 C 2.083976 7.644018 5.216025 8.073937 0.000000 26 C 8.889425 3.026681 11.028801 1.398222 9.189549 27 C 8.047253 3.762478 9.668247 1.398191 7.930092 28 C 9.956590 4.405713 12.120124 2.416766 10.051001 29 C 9.210057 4.942930 10.891573 2.416757 8.909686 30 C 10.106823 5.207366 12.063340 2.792941 9.928035 31 C 11.354396 6.611673 13.326120 4.220453 11.030644 32 H 4.771385 4.225301 4.816036 5.677280 5.910959 33 H 3.243601 3.768918 6.091359 4.607963 3.877968 34 H 2.645235 4.380470 5.192244 5.889952 4.125361 35 H 6.308973 4.833279 5.727505 4.808719 6.486181 36 H 5.978648 5.788413 4.315967 6.336011 6.422927 37 H 6.866790 4.696287 5.918205 5.337377 7.509299 38 H 3.743989 5.582001 5.059069 5.562379 3.225333 39 H 4.678741 7.179797 3.365265 7.308234 4.239188 40 H 4.578292 8.487904 2.155553 9.943320 5.812649 41 H 5.648279 9.350622 2.135559 9.735983 5.304322 42 H 1.077201 6.800825 4.889288 8.190604 3.140515 43 H 7.491645 1.076197 9.758715 2.940265 8.427017 44 H 3.124390 8.493823 5.744410 8.685429 1.076893 45 H 9.011215 2.731428 11.279806 2.155349 9.531958 46 H 7.442291 4.017642 8.758551 2.137561 7.219902 47 H 10.805614 5.067552 13.111054 3.397110 10.958447 48 H 9.558746 5.880366 11.035992 3.397147 9.038741 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110299 8.060306 7.484091 8.363948 33 H 5.678155 4.915961 6.773052 6.146092 6.979675 34 H 6.899061 6.377811 8.126445 7.687730 8.479568 35 H 6.150575 4.565782 7.074600 5.743916 6.905402 36 H 7.639312 6.260916 8.677010 7.486588 8.615086 37 H 6.509489 5.482769 7.585325 6.720933 7.682292 38 H 6.873424 5.226577 7.725625 6.299082 7.480090 39 H 8.690669 6.897208 9.565422 7.963948 9.247119 40 H 11.112744 10.182977 12.338476 11.505067 12.523700 41 H 11.112528 9.370700 12.031884 10.437418 11.729569 42 H 9.166608 8.548525 10.314489 9.767824 10.593127 43 H 2.920533 4.305732 4.253360 5.305670 5.289060 44 H 9.803762 8.399714 10.562408 9.268750 10.321054 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294415 3.328529 0.000000 34 H 9.846616 2.571643 1.773962 0.000000 35 H 8.141018 3.051659 4.215744 4.674943 0.000000 36 H 9.883101 2.508917 4.709120 4.522773 1.771593 37 H 8.980804 2.482550 4.885741 4.825137 1.768737 38 H 8.647564 4.021465 2.527252 3.475706 3.438398 39 H 10.390666 4.256078 4.486580 4.652264 3.442163 40 H 13.875074 4.513952 6.118342 4.702634 6.487328 41 H 12.865161 5.744472 6.555641 6.209524 5.500869 42 H 11.887781 4.687309 3.638433 2.544113 6.700400 43 H 6.623418 5.160312 4.587266 5.141618 5.891199 44 H 11.334334 6.845357 4.764002 5.173198 7.096412 45 H 4.572044 6.840002 5.867620 6.891202 6.631519 46 H 4.589355 5.530708 4.446507 5.899139 3.688272 47 H 2.664816 8.941151 7.651614 8.952890 8.098464 48 H 2.666825 8.004649 6.646306 8.236572 5.947206 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023002 4.583685 2.405784 0.000000 40 H 5.021540 6.209503 5.975438 4.938088 0.000000 41 H 4.422085 6.188657 4.731794 2.497905 4.283761 42 H 6.214798 6.991692 4.554504 5.339774 4.212585 43 H 6.831466 5.670332 6.556961 8.231808 9.323957 44 H 7.098662 8.263757 3.744278 4.600386 6.581949 45 H 7.972284 6.748404 7.384655 9.197666 11.157190 46 H 5.406879 4.841064 4.341315 5.882803 9.420563 47 H 9.670475 8.509694 8.744804 10.619199 13.242988 48 H 7.709293 7.107776 6.403198 7.938076 11.838631 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389271 7.447217 0.000000 44 H 5.505691 4.152652 9.280208 0.000000 45 H 11.556815 9.167483 2.264023 10.224221 0.000000 46 H 8.351930 8.004953 4.767160 7.662189 4.279378 47 H 13.080878 11.118354 4.706563 11.477711 2.452031 48 H 10.373784 10.204338 6.322571 9.286035 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342923683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944564072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2765 2524. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000003435 -0.000001952 2 9 0.000000124 -0.000003750 -0.000001435 3 9 0.000000491 -0.000000401 -0.000001870 4 8 -0.000000034 0.000001446 0.000000485 5 7 -0.000000727 -0.000001907 0.000002634 6 7 0.000000338 0.000000216 -0.000001128 7 7 -0.000001076 -0.000000202 0.000003804 8 7 -0.000001394 -0.000002389 0.000004611 9 7 -0.000000148 0.000005538 0.000002209 10 6 0.000000089 -0.000000336 -0.000000325 11 6 0.000000461 -0.000000678 -0.000002123 12 6 -0.000000425 -0.000001936 0.000001163 13 6 0.000000169 -0.000000385 -0.000000708 14 6 0.000000944 0.000001018 -0.000003424 15 6 0.000000405 -0.000001046 -0.000001794 16 6 0.000000174 -0.000002048 -0.000001325 17 6 0.000000166 0.000001294 -0.000000599 18 6 0.000000169 -0.000000577 -0.000000896 19 6 0.000000254 -0.000002113 -0.000001714 20 6 0.000000369 0.000001319 -0.000000886 21 6 -0.000001098 -0.000003193 0.000003291 22 6 0.000000153 -0.000002483 -0.000001337 23 6 0.000000323 -0.000000383 -0.000001560 24 6 0.000000125 0.000000712 -0.000000234 25 6 -0.000001206 -0.000000711 0.000004875 26 6 0.000000041 0.000000098 -0.000000157 27 6 0.000000149 0.000002632 0.000000255 28 6 -0.000000051 0.000001323 0.000000493 29 6 0.000000070 0.000003852 0.000000934 30 6 -0.000000029 0.000003219 0.000001032 31 6 -0.000000178 0.000004462 0.000001692 32 1 0.000000555 -0.000001978 -0.000002791 33 1 -0.000000553 -0.000001675 0.000001661 34 1 -0.000000385 -0.000003407 0.000000540 35 1 0.000000879 0.000002320 -0.000002755 36 1 0.000001043 0.000001341 -0.000003693 37 1 0.000001265 0.000000746 -0.000004747 38 1 -0.000000332 0.000001472 0.000001804 39 1 0.000000206 0.000002610 -0.000000060 40 1 0.000000296 -0.000003443 -0.000002139 41 1 0.000000388 0.000002627 -0.000000769 42 1 -0.000001009 -0.000004579 0.000002614 43 1 0.000000048 -0.000003441 -0.000001192 44 1 -0.000001504 0.000000354 0.000005967 45 1 0.000000035 -0.000001365 -0.000000523 46 1 0.000000202 0.000003103 0.000000174 47 1 -0.000000105 0.000000827 0.000000593 48 1 0.000000064 0.000005331 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005967 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -3.50D-11 DEPred=-5.98D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00227 0.00373 0.00442 0.00596 Eigenvalues --- 0.00806 0.00915 0.01109 0.01518 0.01586 Eigenvalues --- 0.01831 0.01875 0.01954 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02205 0.02224 0.02235 Eigenvalues --- 0.02246 0.02247 0.02255 0.02281 0.02295 Eigenvalues --- 0.02307 0.02314 0.02319 0.02332 0.02454 Eigenvalues --- 0.02549 0.02661 0.03133 0.03389 0.04083 Eigenvalues --- 0.04849 0.05085 0.05178 0.05513 0.05665 Eigenvalues --- 0.05774 0.05920 0.06119 0.06549 0.07183 Eigenvalues --- 0.07503 0.07878 0.08354 0.09334 0.12744 Eigenvalues --- 0.14734 0.15495 0.15742 0.15942 0.15988 Eigenvalues --- 0.16001 0.16002 0.16006 0.16013 0.16018 Eigenvalues --- 0.16032 0.16114 0.16152 0.16936 0.17625 Eigenvalues --- 0.18267 0.18906 0.21222 0.21910 0.22247 Eigenvalues --- 0.22440 0.23098 0.23222 0.23857 0.23976 Eigenvalues --- 0.24579 0.24726 0.24863 0.25005 0.25175 Eigenvalues --- 0.25289 0.25742 0.26505 0.26777 0.27563 Eigenvalues --- 0.28565 0.29438 0.30020 0.31081 0.32035 Eigenvalues --- 0.32845 0.33368 0.33427 0.34801 0.34943 Eigenvalues --- 0.34997 0.35023 0.35312 0.35456 0.35902 Eigenvalues --- 0.35933 0.35963 0.36025 0.36066 0.36116 Eigenvalues --- 0.36192 0.36283 0.36487 0.36570 0.36763 Eigenvalues --- 0.37849 0.40009 0.41606 0.42706 0.42940 Eigenvalues --- 0.43678 0.44260 0.45278 0.46161 0.46908 Eigenvalues --- 0.47195 0.47426 0.47743 0.48080 0.48329 Eigenvalues --- 0.48888 0.49575 0.50133 0.52690 0.53406 Eigenvalues --- 0.54052 0.54721 0.56409 0.58700 0.61039 Eigenvalues --- 0.65430 0.68567 1.28974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.39357273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46203 0.53797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.480112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597343 2.605478 2 9 0 -3.552191 -0.914063 1.745992 3 9 0 -6.931276 -0.946161 -1.482575 4 8 0 -0.781811 0.289153 -1.229436 5 7 0 -2.155313 1.985561 0.792015 6 7 0 1.555542 -1.055268 0.244784 7 7 0 -1.943800 2.720311 -0.320363 8 7 0 -3.759591 3.467984 0.783450 9 7 0 8.629785 0.828611 -1.738309 10 6 0 -1.498917 -0.196729 -0.124174 11 6 0 -0.868848 -1.561539 0.269912 12 6 0 -1.356853 0.807935 1.038778 13 6 0 -2.968061 -0.400400 -0.484617 14 6 0 -0.773313 -2.487965 -0.938970 15 6 0 0.484337 -1.383581 0.891256 16 6 0 -3.928508 -0.752138 0.455814 17 6 0 -3.410412 -0.241563 -1.794936 18 6 0 2.646537 -0.947043 1.074620 19 6 0 -5.262378 -0.941241 0.156324 20 6 0 -4.740102 -0.422375 -2.148874 21 6 0 -3.247917 2.435179 1.424811 22 6 0 2.385731 -1.203381 2.393211 23 6 0 -5.644075 -0.769087 -1.162296 24 6 0 3.940027 -0.573322 0.493293 25 6 0 -2.930761 3.596648 -0.276177 26 6 0 5.115890 -0.571134 1.249842 27 6 0 4.002977 -0.207939 -0.854843 28 6 0 6.321955 -0.210296 0.681417 29 6 0 5.204950 0.153727 -1.433383 30 6 0 6.373597 0.155456 -0.667369 31 6 0 7.618509 0.527067 -1.258885 32 1 0 -1.530343 -1.997880 1.019785 33 1 0 -0.309774 1.097450 1.110572 34 1 0 -1.677489 0.381439 1.984429 35 1 0 -0.088056 -2.064663 -1.668704 36 1 0 -1.750483 -2.615737 -1.401879 37 1 0 -0.402025 -3.464971 -0.634783 38 1 0 -1.000094 1.231846 -1.316855 39 1 0 -2.680051 0.024144 -2.544453 40 1 0 -5.973703 -1.208731 0.922043 41 1 0 -5.077586 -0.298367 -3.166822 42 1 0 -3.619599 1.987763 2.331471 43 1 0 3.059520 -1.180724 3.232076 44 1 0 -3.047977 4.353593 -1.033141 45 1 0 5.093751 -0.861536 2.290898 46 1 0 3.092460 -0.211767 -1.435456 47 1 0 7.227148 -0.212566 1.271139 48 1 0 5.247011 0.436461 -2.475332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534384 4.239800 6.277420 0.000000 5 N 4.946641 3.356956 6.048022 2.974991 0.000000 6 N 2.557928 5.325646 8.661510 3.073111 4.828721 7 N 5.862501 4.479444 6.298307 2.843793 1.349808 8 N 7.011587 4.491307 5.888899 4.798318 2.184344 9 N 9.333277 12.789754 15.664029 9.440768 11.138196 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340578 2.383418 3.809134 12 C 3.550798 2.878357 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172332 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798571 2.983036 4.281205 16 C 5.202575 1.353659 3.579331 3.718341 3.279062 17 C 6.194446 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235067 9.913311 4.311661 5.633630 19 C 6.509653 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788296 3.378337 5.783899 4.210954 1.340288 22 C 1.712068 5.980094 10.094280 5.038308 5.775315 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603860 11.055690 5.099746 6.617423 25 C 6.978966 4.982154 6.172247 4.057859 2.082776 26 C 4.700954 8.689039 12.358841 6.455214 7.721184 27 C 4.959417 8.021441 10.977108 4.825102 6.741522 28 C 6.071266 9.956273 13.448884 7.373214 8.757745 29 C 6.274977 9.377426 12.186063 5.991764 7.904523 30 C 6.752637 10.270806 13.375267 7.178695 8.844286 31 C 8.176438 11.657216 14.625891 8.403740 10.092622 32 H 2.792562 2.406222 6.044666 3.293906 4.038597 33 H 3.253370 3.868231 7.398989 2.520277 2.072735 34 H 3.180034 2.291219 6.433111 3.337617 2.055085 35 H 4.377380 4.998426 6.936522 2.492931 5.170397 36 H 4.823343 4.006362 5.443767 3.066994 5.113609 37 H 3.908455 4.700933 7.049417 3.819856 5.900684 38 H 5.137437 4.527599 6.320609 0.971575 2.519911 39 H 6.387580 4.477586 4.487982 2.324396 3.905704 40 H 6.925843 2.574770 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586985 4.748930 5.424795 42 H 5.645775 2.961068 5.841410 4.859874 2.124632 43 H 2.445003 6.781908 11.049839 6.068068 6.570673 44 H 7.934126 5.977123 6.585544 4.657650 3.120195 45 H 4.433387 8.663256 12.603473 6.945435 7.931049 46 H 4.880078 7.400421 10.050713 3.911948 6.109747 47 H 6.772714 10.812574 14.442371 8.405238 9.648415 48 H 7.094056 9.852383 12.296662 6.157975 8.238306 6 7 8 9 10 6 N 0.000000 7 N 5.178782 0.000000 8 N 7.000044 2.252669 0.000000 9 N 7.584627 10.834656 12.915966 0.000000 10 C 3.194204 2.957285 4.400517 10.307636 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547393 2.418461 3.593634 10.365595 1.543370 13 C 4.628592 3.288606 4.147157 11.729972 1.526363 14 C 2.979507 5.373905 6.881709 10.002843 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524482 16 C 5.496474 4.074239 4.236191 12.846153 2.558862 17 C 5.429850 3.619118 4.531086 12.087796 2.539147 18 C 1.374995 6.038762 7.785610 6.845785 4.380054 19 C 6.819447 4.964590 4.700311 14.132027 3.846636 20 C 6.765004 4.586855 4.969388 13.434559 3.828263 21 C 6.053834 2.197193 1.319030 12.396217 3.519275 22 C 2.308005 6.442335 7.885301 7.758006 4.737201 23 C 7.341408 5.155268 5.028914 14.374544 4.311337 24 C 2.445362 6.791868 8.700602 5.379526 5.486821 25 C 6.483721 1.320611 1.351415 11.976898 4.057462 26 C 3.731032 7.945966 9.762487 4.820352 6.766371 27 C 2.813731 6.650148 8.743791 4.823101 5.550211 28 C 4.860382 8.826931 10.732088 3.501497 7.862264 29 C 4.194769 7.676639 9.811302 3.503990 6.839494 30 C 5.050894 8.710797 10.759146 2.586587 7.899087 31 C 6.443941 9.855399 11.928173 1.159075 9.216231 32 H 3.318409 4.922222 5.907713 10.900658 2.133958 33 H 2.977111 2.711326 4.198532 9.386379 2.147920 34 H 3.942458 3.294437 3.912067 10.968073 2.193712 35 H 2.716934 5.306391 7.078377 9.185675 2.804510 36 H 4.009535 5.447977 6.769331 10.941969 2.747256 37 H 3.226821 6.382291 7.832656 10.061123 3.485011 38 H 3.768405 2.024625 4.126309 9.647527 1.926691 39 H 5.185096 3.571828 4.909213 11.367032 2.702149 40 H 7.561201 5.763772 5.176212 14.982993 4.705574 41 H 7.497356 5.199554 5.614906 13.827608 4.698394 42 H 6.355815 3.221359 2.146397 12.959712 3.911457 43 H 3.346880 7.271252 8.608515 7.731106 5.745608 44 H 7.216734 2.096394 2.142592 12.218546 4.891956 45 H 4.091825 8.317177 9.969895 5.620911 7.052504 46 H 2.428336 5.933332 8.087937 5.642346 4.774980 47 H 5.825004 9.759146 11.597100 3.479686 8.836933 48 H 4.821953 7.846504 10.046327 3.484270 7.171919 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479009 17 C 3.530649 3.653558 1.392063 3.568374 4.867124 18 C 3.658291 4.371311 5.852670 4.257272 2.213436 19 C 4.438556 4.369378 2.442786 4.872753 5.810380 20 C 4.704766 4.808446 2.431123 4.633135 6.120544 21 C 4.792444 2.524494 3.429978 5.995704 5.366314 22 C 3.902430 4.459464 6.131049 4.767929 2.429741 23 C 5.047970 5.070700 2.785001 5.169984 6.492466 24 C 4.914443 5.501124 6.979104 5.285150 3.571651 25 C 5.581809 3.461678 4.002654 6.489715 6.150486 26 C 6.144774 6.621388 8.269689 6.568702 4.715924 27 C 5.179959 5.774563 6.983515 5.293254 4.100222 28 C 7.328222 7.754263 9.364837 7.626025 5.958055 29 C 6.537153 7.042501 8.246534 6.554587 5.481920 30 C 7.501972 7.943332 9.359966 7.624944 6.283418 31 C 8.873259 9.269049 10.655288 8.922749 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997301 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703444 3.899323 2.122760 3.538915 4.878436 40 H 5.158420 5.039432 3.415549 5.669556 6.460480 41 H 5.578550 5.723183 3.413903 5.318311 6.969984 42 H 4.941074 2.860607 3.749424 6.231314 5.502951 43 H 4.934725 5.316923 7.124216 5.813529 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334585 6.779766 8.538674 6.892007 4.845434 46 H 4.519085 5.192111 6.137556 4.513511 3.686332 47 H 8.268455 8.647572 10.346993 8.606359 6.854276 48 H 6.995149 7.489859 8.494157 6.867095 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400169 4.190242 6.804899 4.131262 4.812843 22 C 6.620177 7.215327 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870655 7.705518 1.466535 9.215919 9.074605 25 C 4.521422 4.155546 7.319565 5.120150 4.788868 26 C 9.080990 9.059642 2.503940 10.442279 10.426599 27 C 8.057445 7.472834 2.471646 9.349170 8.840923 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370683 8.632001 3.747967 10.643828 9.987385 30 C 10.402819 9.856768 4.259227 11.716532 11.226890 31 C 11.743516 11.068661 5.686718 13.041319 12.426938 32 H 2.760639 3.813392 4.307388 3.973680 4.777569 33 H 4.116420 4.455209 3.594582 5.440141 5.706282 34 H 2.947668 4.204136 4.614088 4.235904 5.206718 35 H 4.580979 3.791791 4.031489 5.600572 4.956733 36 H 3.415818 2.923450 5.315202 4.191102 3.782414 37 H 4.580933 4.559244 4.307638 5.533362 5.510787 38 H 3.956534 2.865158 4.874897 5.005959 4.173291 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694773 7.032583 4.001132 5.209394 43 H 7.531524 8.246993 2.209022 8.875336 9.505988 44 H 5.390808 4.671953 8.060203 5.861200 5.188257 45 H 9.207641 9.455115 2.734136 10.574127 10.798569 46 H 7.291289 6.512869 2.653293 8.536347 7.867804 47 H 11.198418 11.070653 4.643283 12.560336 12.448116 48 H 9.705387 8.710548 4.612885 10.921123 10.029287 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764663 8.792499 0.000000 24 C 7.847633 2.534264 9.728017 0.000000 25 C 2.083976 7.644017 5.216026 8.073938 0.000000 26 C 8.889421 3.026680 11.028801 1.398222 9.189545 27 C 8.047258 3.762478 9.668248 1.398191 7.930099 28 C 9.956587 4.405713 12.120124 2.416766 10.050998 29 C 9.210063 4.942930 10.891575 2.416757 8.909693 30 C 10.106824 5.207366 12.063341 2.792941 9.928037 31 C 11.354398 6.611673 13.326121 4.220453 11.030646 32 H 4.771386 4.225301 4.816036 5.677280 5.910959 33 H 3.243601 3.768917 6.091359 4.607963 3.877968 34 H 2.645235 4.380469 5.192244 5.889952 4.125361 35 H 6.308973 4.833279 5.727505 4.808720 6.486182 36 H 5.978648 5.788413 4.315967 6.336012 6.422927 37 H 6.866790 4.696287 5.918206 5.337377 7.509299 38 H 3.743989 5.582000 5.059069 5.562379 3.225334 39 H 4.678741 7.179797 3.365266 7.308235 4.239188 40 H 4.578293 8.487904 2.155553 9.943320 5.812650 41 H 5.648279 9.350622 2.135559 9.735984 5.304322 42 H 1.077201 6.800824 4.889288 8.190604 3.140515 43 H 7.491644 1.076197 9.758715 2.940265 8.427016 44 H 3.124390 8.493822 5.744411 8.685429 1.076893 45 H 9.011208 2.731428 11.279805 2.155349 9.531950 46 H 7.442301 4.017643 8.758554 2.137561 7.219914 47 H 10.805608 5.067552 13.111054 3.397110 10.958441 48 H 9.558755 5.880367 11.035995 3.397147 9.038752 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110299 8.060306 7.484091 8.363948 33 H 5.678151 4.915966 6.773050 6.146096 6.979676 34 H 6.899058 6.377815 8.126443 7.687734 8.479569 35 H 6.150577 4.565780 7.074602 5.743914 6.905401 36 H 7.639313 6.260914 8.677011 7.486586 8.615086 37 H 6.509492 5.482765 7.585327 6.720930 7.682292 38 H 6.873422 5.226581 7.725623 6.299086 7.480091 39 H 8.690669 6.897210 9.565423 7.963950 9.247121 40 H 11.112743 10.182978 12.338475 11.505069 12.523700 41 H 11.112528 9.370702 12.031884 10.437420 11.729571 42 H 9.166605 8.548530 10.314486 9.767829 10.593128 43 H 2.920532 4.305732 4.253360 5.305671 5.289060 44 H 9.803758 8.399721 10.562405 9.268757 10.321056 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294417 3.328529 0.000000 34 H 9.846617 2.571643 1.773962 0.000000 35 H 8.141018 3.051660 4.215744 4.674943 0.000000 36 H 9.883101 2.508917 4.709120 4.522773 1.771593 37 H 8.980804 2.482550 4.885741 4.825137 1.768737 38 H 8.647566 4.021465 2.527252 3.475706 3.438398 39 H 10.390667 4.256078 4.486580 4.652264 3.442164 40 H 13.875074 4.513951 6.118342 4.702634 6.487328 41 H 12.865163 5.744472 6.555641 6.209524 5.500870 42 H 11.887782 4.687309 3.638433 2.544113 6.700400 43 H 6.623418 5.160312 4.587265 5.141617 5.891199 44 H 11.334337 6.845358 4.764002 5.173198 7.096413 45 H 4.572044 6.840002 5.867613 6.891197 6.631522 46 H 4.589355 5.530707 4.446516 5.899146 3.688267 47 H 2.664816 8.941152 7.651610 8.952887 8.098467 48 H 2.666825 8.004649 6.646313 8.236577 5.947203 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.023003 4.583685 2.405784 0.000000 40 H 5.021540 6.209503 5.975439 4.938088 0.000000 41 H 4.422086 6.188658 4.731794 2.497905 4.283761 42 H 6.214798 6.991692 4.554504 5.339774 4.212585 43 H 6.831467 5.670333 6.556961 8.231809 9.323956 44 H 7.098663 8.263757 3.744279 4.600386 6.581950 45 H 7.972287 6.748409 7.384651 9.197665 11.157188 46 H 5.406875 4.841057 4.341323 5.882807 9.420566 47 H 9.670477 8.509698 8.744802 10.619199 13.242987 48 H 7.709290 7.107770 6.403205 7.938080 11.838634 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389271 7.447216 0.000000 44 H 5.505691 4.152652 9.280207 0.000000 45 H 11.556815 9.167476 2.264021 10.224213 0.000000 46 H 8.351933 8.004962 4.767161 7.662202 4.279378 47 H 13.080878 11.118349 4.706563 11.477705 2.452031 48 H 10.373787 10.204346 6.322572 9.286047 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342171888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943812292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003425 -0.000001886 2 9 0.000000147 -0.000003760 -0.000001346 3 9 0.000000520 -0.000000397 -0.000001853 4 8 -0.000000049 0.000001473 0.000000492 5 7 -0.000000670 -0.000001815 0.000002475 6 7 0.000000441 0.000000239 -0.000001112 7 7 -0.000001133 -0.000000112 0.000003769 8 7 -0.000001470 -0.000002341 0.000004621 9 7 -0.000000150 0.000005531 0.000002200 10 6 0.000000118 -0.000000317 -0.000000341 11 6 0.000000449 -0.000000691 -0.000002182 12 6 -0.000000424 -0.000001961 0.000001158 13 6 0.000000248 -0.000000355 -0.000000779 14 6 0.000000953 0.000001029 -0.000003440 15 6 0.000000443 -0.000001047 -0.000001805 16 6 0.000000149 -0.000002049 -0.000001312 17 6 0.000000111 0.000001297 -0.000000655 18 6 0.000000098 -0.000000578 -0.000000934 19 6 0.000000173 -0.000002122 -0.000001741 20 6 0.000000378 0.000001311 -0.000000840 21 6 -0.000001176 -0.000003211 0.000003401 22 6 0.000000193 -0.000002479 -0.000001377 23 6 0.000000346 -0.000000368 -0.000001641 24 6 0.000000137 0.000000711 -0.000000211 25 6 -0.000001014 -0.000000879 0.000004845 26 6 -0.000000041 0.000000072 -0.000000166 27 6 0.000000102 0.000002616 0.000000331 28 6 -0.000000068 0.000001278 0.000000585 29 6 -0.000000014 0.000003870 0.000000882 30 6 -0.000000042 0.000003214 0.000001030 31 6 -0.000000051 0.000004512 0.000001648 32 1 0.000000531 -0.000002001 -0.000002758 33 1 -0.000000544 -0.000001678 0.000001660 34 1 -0.000000403 -0.000003428 0.000000589 35 1 0.000000871 0.000002319 -0.000002741 36 1 0.000001033 0.000001342 -0.000003693 37 1 0.000001267 0.000000742 -0.000004739 38 1 -0.000000338 0.000001459 0.000001813 39 1 0.000000197 0.000002602 -0.000000037 40 1 0.000000290 -0.000003446 -0.000002122 41 1 0.000000403 0.000002622 -0.000000735 42 1 -0.000001032 -0.000004598 0.000002658 43 1 0.000000022 -0.000003446 -0.000001210 44 1 -0.000001518 0.000000356 0.000005979 45 1 0.000000046 -0.000001380 -0.000000554 46 1 0.000000213 0.000003122 0.000000183 47 1 -0.000000073 0.000000810 0.000000594 48 1 0.000000072 0.000005356 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005979 RMS 0.000001942 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 0.000000038 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 3.27D-11 DEPred=-3.48D-12 R=-9.41D+00 Trust test=-9.41D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00245 0.00370 0.00432 0.00591 Eigenvalues --- 0.00807 0.00913 0.01106 0.01526 0.01589 Eigenvalues --- 0.01831 0.01872 0.01956 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02206 0.02224 0.02236 Eigenvalues --- 0.02245 0.02247 0.02255 0.02282 0.02295 Eigenvalues --- 0.02301 0.02314 0.02319 0.02332 0.02462 Eigenvalues --- 0.02550 0.02677 0.03115 0.03359 0.04077 Eigenvalues --- 0.04848 0.05043 0.05181 0.05518 0.05666 Eigenvalues --- 0.05777 0.05919 0.06161 0.06521 0.07195 Eigenvalues --- 0.07500 0.07873 0.08355 0.09321 0.12752 Eigenvalues --- 0.14805 0.15484 0.15762 0.15939 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16013 0.16017 Eigenvalues --- 0.16036 0.16117 0.16154 0.16964 0.17649 Eigenvalues --- 0.18261 0.18937 0.21057 0.21951 0.22268 Eigenvalues --- 0.22485 0.23050 0.23273 0.23855 0.23986 Eigenvalues --- 0.24608 0.24738 0.24844 0.25005 0.25184 Eigenvalues --- 0.25288 0.25743 0.26604 0.26659 0.27642 Eigenvalues --- 0.28544 0.29557 0.29996 0.31005 0.32005 Eigenvalues --- 0.32805 0.33370 0.33460 0.34768 0.34941 Eigenvalues --- 0.34994 0.35026 0.35313 0.35413 0.35904 Eigenvalues --- 0.35932 0.35968 0.36019 0.36067 0.36115 Eigenvalues --- 0.36204 0.36298 0.36472 0.36570 0.36762 Eigenvalues --- 0.37801 0.39992 0.41567 0.42690 0.42939 Eigenvalues --- 0.43781 0.44300 0.45245 0.46166 0.47036 Eigenvalues --- 0.47214 0.47427 0.47801 0.48130 0.48338 Eigenvalues --- 0.48869 0.49561 0.50115 0.52657 0.53864 Eigenvalues --- 0.54145 0.54792 0.56249 0.58620 0.60966 Eigenvalues --- 0.65613 0.68594 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.37346748D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49772688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 0.00000 0.00000 0.00000 0.00000 -0.79136 D7 1.33324 0.00000 0.00000 0.00000 0.00000 1.33324 D8 3.02526 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 -0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 D14 -2.24868 -0.00000 0.00000 -0.00000 -0.00000 -2.24868 D15 -0.17876 0.00000 0.00000 -0.00000 -0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 -0.00000 0.00000 -0.00000 -0.00000 -0.90424 D31 1.24492 -0.00000 0.00000 -0.00000 -0.00000 1.24492 D32 -2.98758 -0.00000 0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00000 -0.00000 -2.96559 D34 -0.81643 -0.00000 0.00000 -0.00000 -0.00000 -0.81643 D35 1.23425 -0.00000 0.00000 -0.00000 -0.00000 1.23425 D36 1.19046 0.00000 0.00000 -0.00000 -0.00000 1.19046 D37 -2.94356 0.00000 0.00000 -0.00000 -0.00000 -2.94357 D38 -0.89288 0.00000 0.00000 -0.00000 -0.00000 -0.89289 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79373 D41 -2.89663 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 -0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 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-2.26966 -0.00000 0.00000 -0.00000 -0.00000 -2.26967 D66 0.88294 -0.00000 0.00000 -0.00000 -0.00000 0.88293 D67 -0.17564 -0.00000 0.00000 -0.00000 -0.00000 -0.17565 D68 2.97696 -0.00000 0.00000 -0.00000 -0.00000 2.97695 D69 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13677 D78 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03073 -0.00000 0.00000 -0.00001 -0.00001 -3.03074 D90 0.11125 -0.00000 0.00000 -0.00001 -0.00001 0.11124 D91 0.11736 -0.00000 0.00000 -0.00001 -0.00001 0.11735 D92 -3.02385 -0.00000 0.00000 -0.00001 -0.00001 -3.02385 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 0.00000 -0.00000 -0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00000 -0.00000 -3.12854 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13031 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.853821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597334 2.605479 2 9 0 -3.552193 -0.914074 1.745990 3 9 0 -6.931273 -0.946164 -1.482582 4 8 0 -0.781811 0.289160 -1.229431 5 7 0 -2.155320 1.985560 0.792020 6 7 0 1.555544 -1.055265 0.244784 7 7 0 -1.943803 2.720313 -0.320356 8 7 0 -3.759600 3.467981 0.783452 9 7 0 8.629789 0.828595 -1.738315 10 6 0 -1.498918 -0.196727 -0.124171 11 6 0 -0.868846 -1.561536 0.269912 12 6 0 -1.356858 0.807935 1.038783 13 6 0 -2.968061 -0.400400 -0.484617 14 6 0 -0.773311 -2.487960 -0.938971 15 6 0 0.484338 -1.383577 0.891256 16 6 0 -3.928508 -0.752144 0.455812 17 6 0 -3.410411 -0.241557 -1.794935 18 6 0 2.646538 -0.947039 1.074620 19 6 0 -5.262377 -0.941249 0.156319 20 6 0 -4.740100 -0.422369 -2.148876 21 6 0 -3.247927 2.435175 1.424813 22 6 0 2.385732 -1.203373 2.393211 23 6 0 -5.644074 -0.769088 -1.162300 24 6 0 3.940029 -0.573322 0.493292 25 6 0 -2.930767 3.596648 -0.276171 26 6 0 5.115890 -0.571125 1.249843 27 6 0 4.002981 -0.207951 -0.854847 28 6 0 6.321956 -0.210291 0.681417 29 6 0 5.204954 0.153711 -1.433389 30 6 0 6.373601 0.155448 -0.667373 31 6 0 7.618514 0.527054 -1.258890 32 1 0 -1.530341 -1.997879 1.019785 33 1 0 -0.309780 1.097452 1.110581 34 1 0 -1.677496 0.381436 1.984433 35 1 0 -0.088055 -2.064656 -1.668705 36 1 0 -1.750481 -2.615733 -1.401880 37 1 0 -0.402020 -3.464966 -0.634785 38 1 0 -1.000094 1.231853 -1.316847 39 1 0 -2.680050 0.024156 -2.544450 40 1 0 -5.973703 -1.208744 0.922036 41 1 0 -5.077584 -0.298357 -3.166823 42 1 0 -3.619610 1.987758 2.331472 43 1 0 3.059521 -1.180715 3.232077 44 1 0 -3.047981 4.353593 -1.033135 45 1 0 5.093750 -0.861516 2.290902 46 1 0 3.092465 -0.211786 -1.435462 47 1 0 7.227149 -0.212554 1.271141 48 1 0 5.247018 0.436435 -2.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534380 4.239801 6.277420 0.000000 5 N 4.946637 3.356961 6.048021 2.974990 0.000000 6 N 2.557928 5.325648 8.661510 3.073111 4.828726 7 N 5.862495 4.479450 6.298307 2.843792 1.349808 8 N 7.011584 4.491314 5.888896 4.798315 2.184344 9 N 9.333277 12.789760 15.664030 9.440772 11.138211 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550794 2.878359 6.364609 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172327 6.371275 2.792281 4.991859 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202575 1.353659 3.579331 3.718341 3.279064 17 C 6.194446 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235069 9.913312 4.311660 5.633634 19 C 6.509654 2.335064 2.339067 4.848679 4.315569 20 C 7.344472 4.101569 2.349372 4.125495 4.596530 21 C 5.788294 3.378343 5.783895 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038305 5.775315 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055691 5.099747 6.617431 25 C 6.978961 4.982160 6.172246 4.057856 2.082776 26 C 4.700954 8.689041 12.358841 6.455212 7.721187 27 C 4.959417 8.021447 10.977109 4.825107 6.741538 28 C 6.071266 9.956276 13.448884 7.373214 8.757750 29 C 6.274978 9.377432 12.186064 5.991769 7.904540 30 C 6.752637 10.270811 13.375268 7.178698 8.844299 31 C 8.176438 11.657222 14.625892 8.403744 10.092635 32 H 2.792563 2.406219 6.044668 3.293906 4.038597 33 H 3.253363 3.868232 7.398988 2.520278 2.072735 34 H 3.180033 2.291220 6.433108 3.337617 2.055085 35 H 4.377382 4.998422 6.936520 2.492931 5.170397 36 H 4.823345 4.006356 5.443765 3.066996 5.113608 37 H 3.908459 4.700928 7.049416 3.819856 5.900684 38 H 5.137431 4.527602 6.320610 0.971575 2.519909 39 H 6.387579 4.477586 4.487982 2.324396 3.905699 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292879 5.180893 2.586984 4.748930 5.424790 42 H 5.645776 2.961075 5.841405 4.859874 2.124633 43 H 2.445003 6.781910 11.049841 6.068064 6.570672 44 H 7.934120 5.977130 6.585544 4.657648 3.120195 45 H 4.433387 8.663256 12.603473 6.945431 7.931046 46 H 4.880078 7.400427 10.050715 3.911957 6.109767 47 H 6.772714 10.812576 14.442371 8.405237 9.648418 48 H 7.094057 9.852391 12.296663 6.157983 8.238327 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834670 12.915984 0.000000 10 C 3.194207 2.957285 4.400516 10.307641 0.000000 11 C 2.476814 4.454007 5.823764 9.998489 1.554026 12 C 3.547399 2.418461 3.593634 10.365608 1.543370 13 C 4.628594 3.288607 4.147156 11.729975 1.526363 14 C 2.979505 5.373904 6.881707 10.002839 2.537746 15 C 1.293521 4.919938 6.446724 8.840629 2.524482 16 C 5.496475 4.074242 4.236193 12.846158 2.558862 17 C 5.429852 3.619115 4.531080 12.087798 2.539147 18 C 1.374994 6.038763 7.785614 6.845785 4.380055 19 C 6.819448 4.964593 4.700313 14.132030 3.846637 20 C 6.765005 4.586852 4.969381 13.434560 3.828263 21 C 6.053840 2.197193 1.319030 12.396234 3.519275 22 C 2.308005 6.442332 7.885302 7.758006 4.737200 23 C 7.341408 5.155269 5.028911 14.374545 4.311337 24 C 2.445362 6.791873 8.700610 5.379526 5.486823 25 C 6.483724 1.320611 1.351415 11.976913 4.057461 26 C 3.731032 7.945965 9.762491 4.820352 6.766371 27 C 2.813730 6.650162 8.743808 4.823101 5.550217 28 C 4.860382 8.826934 10.732095 3.501497 7.862266 29 C 4.194769 7.676655 9.811321 3.503990 6.839500 30 C 5.050894 8.710807 10.759160 2.586587 7.899092 31 C 6.443941 9.855412 11.928189 1.159075 9.216236 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977118 2.711326 4.198533 9.386394 2.147920 34 H 3.942466 3.294437 3.912067 10.968087 2.193712 35 H 2.716933 5.306390 7.078375 9.185671 2.804510 36 H 4.009534 5.447977 6.769328 10.941965 2.747255 37 H 3.226818 6.382291 7.832655 10.061114 3.485010 38 H 3.768406 2.024623 4.126306 9.647534 1.926691 39 H 5.185097 3.571822 4.909205 11.367033 2.702149 40 H 7.561203 5.763776 5.176216 14.982997 4.705574 41 H 7.497357 5.199550 5.614896 13.827608 4.698394 42 H 6.355823 3.221360 2.146398 12.959731 3.911457 43 H 3.346879 7.271248 8.608516 7.731107 5.745607 44 H 7.216736 2.096394 2.142592 12.218561 4.891955 45 H 4.091826 8.317170 9.969892 5.620911 7.052503 46 H 2.428335 5.933352 8.087958 5.642346 4.774988 47 H 5.825004 9.759146 11.597104 3.479686 8.836933 48 H 4.821952 7.846526 10.046351 3.484270 7.171927 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371316 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792444 2.524494 3.429976 5.995704 5.366317 22 C 3.902430 4.459464 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501131 6.979106 5.285148 3.571650 25 C 5.581809 3.461678 4.002653 6.489713 6.150485 26 C 6.144774 6.621392 8.269690 6.568703 4.715924 27 C 5.179959 5.774577 6.983519 5.293248 4.100222 28 C 7.328222 7.754269 9.364838 7.626024 5.958054 29 C 6.537152 7.042516 8.246538 6.554581 5.481920 30 C 7.501972 7.943343 9.359969 7.624940 6.283417 31 C 8.873259 9.269061 10.655291 8.922745 7.692210 32 H 1.091000 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688819 3.745828 3.730915 39 H 3.703446 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669552 6.460481 41 H 5.578552 5.723181 3.413902 5.318313 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502955 43 H 4.934725 5.316923 7.124215 5.813529 3.485995 44 H 6.437027 4.441220 4.786200 7.210398 7.006831 45 H 6.334586 6.779765 8.538673 6.892010 4.845434 46 H 4.519084 5.192129 6.137562 4.513502 3.686332 47 H 8.268455 8.647576 10.346993 8.606359 6.854276 48 H 6.995148 7.489877 8.494162 6.867086 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190236 6.804904 4.131262 4.812837 22 C 6.620178 7.215327 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870658 7.705519 1.466535 9.215921 9.074606 25 C 4.521425 4.155541 7.319567 5.120152 4.788863 26 C 9.080991 9.059642 2.503940 10.442281 10.426599 27 C 8.057449 7.472836 2.471645 9.349173 8.840924 28 C 10.267254 10.042523 3.769098 11.619243 11.420359 29 C 9.370688 8.632003 3.747966 10.643831 9.987387 30 C 10.402822 9.856769 4.259227 11.716535 11.226890 31 C 11.743520 11.068663 5.686718 13.041322 12.426939 32 H 2.760639 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204133 4.614096 4.235902 5.206715 35 H 4.580976 3.791791 4.031488 5.600569 4.956732 36 H 3.415814 2.923452 5.315202 4.191097 3.782415 37 H 4.580930 4.559247 4.307636 5.533359 5.510789 38 H 3.956535 2.865159 4.874896 5.005961 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694768 7.032590 4.001132 5.209388 43 H 7.531525 8.246993 2.209022 8.875338 9.505988 44 H 5.390811 4.671948 8.060204 5.861203 5.188253 45 H 9.207641 9.455114 2.734136 10.574128 10.798568 46 H 7.291294 6.512873 2.653292 8.536351 7.867807 47 H 11.198419 11.070652 4.643283 12.560338 12.448115 48 H 9.705393 8.710551 4.612885 10.921128 10.029289 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847642 2.534264 9.728018 0.000000 25 C 2.083977 7.644015 5.216025 8.073943 0.000000 26 C 8.889426 3.026680 11.028801 1.398222 9.189545 27 C 8.047275 3.762478 9.668250 1.398191 7.930114 28 C 9.956595 4.405713 12.120124 2.416766 10.051002 29 C 9.210081 4.942930 10.891577 2.416757 8.909710 30 C 10.106839 5.207366 12.063342 2.792941 9.928049 31 C 11.354414 6.611673 13.326122 4.220453 11.030660 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768916 6.091358 4.607972 3.877968 34 H 2.645235 4.380473 5.192242 5.889962 4.125361 35 H 6.308972 4.833279 5.727503 4.808717 6.486179 36 H 5.978646 5.788414 4.315965 6.336010 6.422925 37 H 6.866789 4.696289 5.918205 5.337373 7.509298 38 H 3.743987 5.581996 5.059071 5.562380 3.225331 39 H 4.678734 7.179796 3.365265 7.308235 4.239180 40 H 4.578296 8.487906 2.155553 9.943322 5.812655 41 H 5.648272 9.350621 2.135559 9.735984 5.304315 42 H 1.077201 6.800828 4.889284 8.190615 3.140516 43 H 7.491646 1.076197 9.758716 2.940265 8.427013 44 H 3.124390 8.493819 5.744410 8.685434 1.076893 45 H 9.011207 2.731427 11.279805 2.155349 9.531944 46 H 7.442322 4.017643 8.758557 2.137561 7.219934 47 H 10.805614 5.067551 13.111054 3.397110 10.958442 48 H 9.558779 5.880367 11.035997 3.397147 9.038775 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801540 6.110298 8.060306 7.484090 8.363947 33 H 5.678155 4.915984 6.773057 6.146115 6.979690 34 H 6.899065 6.377830 8.126452 7.687749 8.479582 35 H 6.150577 4.565773 7.074601 5.743907 6.905398 36 H 7.639313 6.260909 8.677011 7.486581 8.615082 37 H 6.509491 5.482755 7.585325 6.720919 7.682284 38 H 6.873419 5.226589 7.725623 6.299095 7.480096 39 H 8.690668 6.897212 9.565422 7.963952 9.247121 40 H 11.112745 10.182982 12.338478 11.505072 12.523703 41 H 11.112527 9.370702 12.031883 10.437421 11.729570 42 H 9.166612 8.548548 10.314496 9.767848 10.593144 43 H 2.920531 4.305732 4.253360 5.305671 5.289060 44 H 9.803756 8.399735 10.562407 9.268774 10.321066 45 H 1.081027 3.393031 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294431 3.328527 0.000000 34 H 9.846631 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215746 4.674944 0.000000 36 H 9.883097 2.508917 4.709121 4.522771 1.771593 37 H 8.980796 2.482550 4.885741 4.825137 1.768737 38 H 8.647572 4.021465 2.527252 3.475706 3.438399 39 H 10.390668 4.256082 4.486579 4.652262 3.442166 40 H 13.875078 4.513951 6.118342 4.702633 6.487324 41 H 12.865162 5.744476 6.555640 6.209521 5.500870 42 H 11.887800 4.687310 3.638433 2.544113 6.700400 43 H 6.623418 5.160312 4.587263 5.141621 5.891200 44 H 11.334350 6.845358 4.764002 5.173198 7.096410 45 H 4.572044 6.840003 5.867610 6.891199 6.631525 46 H 4.589354 5.530706 4.446540 5.899163 3.688257 47 H 2.664816 8.941152 7.651614 8.952894 8.098467 48 H 2.666825 8.004647 6.646336 8.236595 5.947194 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023008 4.583690 2.405783 0.000000 40 H 5.021534 6.209499 5.975441 4.938088 0.000000 41 H 4.422089 6.188661 4.731794 2.497905 4.283760 42 H 6.214796 6.991693 4.554502 5.339768 4.212587 43 H 6.831467 5.670334 6.556955 8.231807 9.323959 44 H 7.098661 8.263756 3.744276 4.600377 6.581955 45 H 7.972290 6.748413 7.384645 9.197663 11.157189 46 H 5.406868 4.841042 4.341337 5.882810 9.420570 47 H 9.670478 8.509698 8.744799 10.619197 13.242989 48 H 7.709282 7.107756 6.403218 7.938083 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.389271 7.447221 0.000000 44 H 5.505684 4.152652 9.280203 0.000000 45 H 11.556814 9.167478 2.264020 10.224205 0.000000 46 H 8.351934 8.004983 4.767161 7.662222 4.279378 47 H 13.080876 11.118357 4.706562 11.477704 2.452031 48 H 10.373787 10.204369 6.322572 9.286070 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340199915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941840306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2584 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3411 470. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003389 -0.000002115 2 9 0.000000079 -0.000003701 -0.000001616 3 9 0.000000401 -0.000000410 -0.000001903 4 8 -0.000000011 0.000001395 0.000000488 5 7 -0.000000901 -0.000001982 0.000002924 6 7 0.000000163 0.000000177 -0.000001171 7 7 -0.000000918 -0.000000376 0.000003858 8 7 -0.000001286 -0.000002526 0.000004651 9 7 -0.000000152 0.000005538 0.000002202 10 6 0.000000008 -0.000000417 -0.000000245 11 6 0.000000504 -0.000000687 -0.000002068 12 6 -0.000000448 -0.000001923 0.000001170 13 6 0.000000049 -0.000000422 -0.000000616 14 6 0.000000941 0.000001030 -0.000003392 15 6 0.000000285 -0.000001095 -0.000001735 16 6 0.000000211 -0.000002046 -0.000001348 17 6 0.000000321 0.000001291 -0.000000428 18 6 0.000000266 -0.000000552 -0.000000869 19 6 0.000000409 -0.000002093 -0.000001645 20 6 0.000000312 0.000001324 -0.000000985 21 6 -0.000000957 -0.000003118 0.000003095 22 6 0.000000125 -0.000002528 -0.000001214 23 6 0.000000321 -0.000000414 -0.000001400 24 6 0.000000126 0.000000722 -0.000000263 25 6 -0.000001532 -0.000000466 0.000004934 26 6 0.000000108 0.000000091 -0.000000105 27 6 0.000000165 0.000002651 0.000000205 28 6 0.000000002 0.000001342 0.000000430 29 6 0.000000124 0.000003874 0.000000931 30 6 -0.000000005 0.000003227 0.000001021 31 6 -0.000000218 0.000004451 0.000001732 32 1 0.000000610 -0.000001949 -0.000002851 33 1 -0.000000556 -0.000001664 0.000001669 34 1 -0.000000356 -0.000003350 0.000000436 35 1 0.000000876 0.000002308 -0.000002767 36 1 0.000001055 0.000001338 -0.000003696 37 1 0.000001265 0.000000753 -0.000004763 38 1 -0.000000344 0.000001518 0.000001756 39 1 0.000000233 0.000002619 -0.000000122 40 1 0.000000310 -0.000003429 -0.000002180 41 1 0.000000371 0.000002630 -0.000000838 42 1 -0.000000942 -0.000004540 0.000002488 43 1 0.000000084 -0.000003439 -0.000001165 44 1 -0.000001483 0.000000365 0.000005939 45 1 0.000000026 -0.000001394 -0.000000505 46 1 0.000000161 0.000003116 0.000000162 47 1 -0.000000121 0.000000808 0.000000594 48 1 0.000000049 0.000005341 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001942 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 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00252 0.00368 0.00435 0.00592 Eigenvalues --- 0.00804 0.00913 0.01105 0.01520 0.01588 Eigenvalues --- 0.01833 0.01873 0.01955 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02235 Eigenvalues --- 0.02245 0.02247 0.02255 0.02282 0.02295 Eigenvalues --- 0.02303 0.02314 0.02319 0.02332 0.02461 Eigenvalues --- 0.02550 0.02661 0.03126 0.03382 0.04085 Eigenvalues --- 0.04847 0.05056 0.05178 0.05512 0.05664 Eigenvalues --- 0.05776 0.05916 0.06128 0.06533 0.07205 Eigenvalues --- 0.07497 0.07876 0.08356 0.09317 0.12750 Eigenvalues --- 0.14752 0.15491 0.15755 0.15940 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16013 0.16018 Eigenvalues --- 0.16037 0.16115 0.16153 0.16949 0.17646 Eigenvalues --- 0.18269 0.18928 0.21074 0.21943 0.22286 Eigenvalues --- 0.22458 0.23100 0.23230 0.23881 0.23967 Eigenvalues --- 0.24582 0.24733 0.24849 0.25004 0.25179 Eigenvalues --- 0.25294 0.25743 0.26547 0.26724 0.27572 Eigenvalues --- 0.28586 0.29525 0.30011 0.31093 0.32070 Eigenvalues --- 0.32859 0.33402 0.33490 0.34800 0.34942 Eigenvalues --- 0.34998 0.35024 0.35315 0.35433 0.35902 Eigenvalues --- 0.35933 0.35966 0.36025 0.36067 0.36118 Eigenvalues --- 0.36199 0.36284 0.36485 0.36569 0.36802 Eigenvalues --- 0.37924 0.39980 0.41609 0.42766 0.42940 Eigenvalues --- 0.43691 0.44322 0.45305 0.46158 0.46937 Eigenvalues --- 0.47204 0.47415 0.47779 0.48113 0.48329 Eigenvalues --- 0.48910 0.49550 0.50140 0.52708 0.53744 Eigenvalues --- 0.54087 0.54747 0.56314 0.58651 0.61005 Eigenvalues --- 0.65544 0.68590 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.20108813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47944826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 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0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.874111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597340 2.605473 2 9 0 -3.552190 -0.914077 1.745988 3 9 0 -6.931276 -0.946160 -1.482578 4 8 0 -0.781813 0.289162 -1.229434 5 7 0 -2.155319 1.985559 0.792024 6 7 0 1.555544 -1.055266 0.244780 7 7 0 -1.943806 2.720314 -0.320351 8 7 0 -3.759598 3.467981 0.783466 9 7 0 8.629794 0.828592 -1.738310 10 6 0 -1.498919 -0.196726 -0.124174 11 6 0 -0.868847 -1.561537 0.269906 12 6 0 -1.356857 0.807933 1.038782 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773311 -2.487957 -0.938980 15 6 0 0.484338 -1.383579 0.891250 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410415 -0.241553 -1.794935 18 6 0 2.646537 -0.947040 1.074617 19 6 0 -5.262377 -0.941248 0.156320 20 6 0 -4.740104 -0.422365 -2.148874 21 6 0 -3.247923 2.435173 1.424822 22 6 0 2.385730 -1.203377 2.393208 23 6 0 -5.644076 -0.769086 -1.162298 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930768 3.596650 -0.276161 26 6 0 5.115885 -0.571097 1.249852 27 6 0 4.002988 -0.207980 -0.854856 28 6 0 6.321951 -0.210263 0.681427 29 6 0 5.204963 0.153681 -1.433396 30 6 0 6.373603 0.155446 -0.667371 31 6 0 7.618517 0.527051 -1.258886 32 1 0 -1.530341 -1.997882 1.019777 33 1 0 -0.309779 1.097450 1.110578 34 1 0 -1.677492 0.381432 1.984431 35 1 0 -0.088055 -2.064651 -1.668713 36 1 0 -1.750481 -2.615729 -1.401889 37 1 0 -0.402020 -3.464964 -0.634797 38 1 0 -1.000096 1.231855 -1.316848 39 1 0 -2.680055 0.024162 -2.544451 40 1 0 -5.973702 -1.208745 0.922038 41 1 0 -5.077589 -0.298350 -3.166821 42 1 0 -3.619604 1.987754 2.331481 43 1 0 3.059518 -1.180722 3.232074 44 1 0 -3.047985 4.353598 -1.033121 45 1 0 5.093739 -0.861463 2.290917 46 1 0 3.092477 -0.211835 -1.435478 47 1 0 7.227139 -0.212504 1.271158 48 1 0 5.247031 0.436383 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534381 4.239801 6.277420 0.000000 5 N 4.946635 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325646 8.661512 3.073114 4.828726 7 N 5.862495 4.479448 6.298307 2.843794 1.349808 8 N 7.011580 4.491314 5.888899 4.798318 2.184345 9 N 9.333277 12.789760 15.664036 9.440777 11.138214 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550792 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172328 6.371277 2.792280 4.991860 15 C 1.745330 4.152657 7.798572 2.983035 4.281205 16 C 5.202572 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235066 9.913312 4.311662 5.633632 19 C 6.509650 2.335064 2.339067 4.848678 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788290 3.378344 5.783898 4.210955 1.340288 22 C 1.712068 5.980091 10.094280 5.038306 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603861 11.055693 5.099750 6.617429 25 C 6.978960 4.982160 6.172247 4.057859 2.082776 26 C 4.700954 8.689034 12.358840 6.455210 7.721171 27 C 4.959418 8.021451 10.977116 4.825119 6.741555 28 C 6.071266 9.956270 13.448884 7.373213 8.757737 29 C 6.274979 9.377436 12.186072 5.991781 7.904556 30 C 6.752637 10.270810 13.375272 7.178702 8.844300 31 C 8.176438 11.657221 14.625897 8.403749 10.092638 32 H 2.792562 2.406219 6.044667 3.293906 4.038597 33 H 3.253363 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377382 4.998423 6.936523 2.492931 5.170397 36 H 4.823345 4.006358 5.443768 3.066993 5.113609 37 H 3.908460 4.700929 7.049418 3.819855 5.900684 38 H 5.137431 4.527601 6.320611 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905700 40 H 6.925840 2.574770 2.601553 5.816207 4.980013 41 H 8.292878 5.180893 2.586984 4.748930 5.424791 42 H 5.645770 2.961076 5.841409 4.859875 2.124632 43 H 2.445002 6.781905 11.049838 6.068066 6.570669 44 H 7.934119 5.977129 6.585544 4.657651 3.120195 45 H 4.433386 8.663244 12.603469 6.945424 7.931018 46 H 4.880080 7.400437 10.050726 3.911978 6.109801 47 H 6.772713 10.812567 14.442369 8.405233 9.648397 48 H 7.094058 9.852399 12.296675 6.157999 8.238354 6 7 8 9 10 6 N 0.000000 7 N 5.178786 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584627 10.834677 12.915988 0.000000 10 C 3.194207 2.957285 4.400518 10.307644 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547397 2.418461 3.593634 10.365609 1.543370 13 C 4.628594 3.288607 4.147158 11.729980 1.526363 14 C 2.979506 5.373905 6.881710 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074241 4.236195 12.846160 2.558862 17 C 5.429854 3.619116 4.531084 12.087805 2.539147 18 C 1.374995 6.038764 7.785612 6.845785 4.380055 19 C 6.819448 4.964592 4.700315 14.132033 3.846636 20 C 6.765007 4.586852 4.969386 13.434568 3.828263 21 C 6.053839 2.197193 1.319030 12.396236 3.519276 22 C 2.308005 6.442331 7.885297 7.758006 4.737199 23 C 7.341410 5.155268 5.028915 14.374551 4.311337 24 C 2.445362 6.791875 8.700608 5.379526 5.486824 25 C 6.483726 1.320611 1.351415 11.976920 4.057462 26 C 3.731034 7.945952 9.762472 4.820352 6.766367 27 C 2.813730 6.650185 8.743828 4.823101 5.550225 28 C 4.860383 8.826923 10.732079 3.501497 7.862263 29 C 4.194769 7.676677 9.811341 3.503990 6.839508 30 C 5.050895 8.710813 10.759162 2.586587 7.899094 31 C 6.443941 9.855418 11.928192 1.159075 9.216239 32 H 3.318408 4.922222 5.907714 10.900658 2.133958 33 H 2.977116 2.711326 4.198532 9.386394 2.147920 34 H 3.942463 3.294437 3.912067 10.968085 2.193712 35 H 2.716933 5.306391 7.078377 9.185672 2.804510 36 H 4.009534 5.447977 6.769332 10.941966 2.747255 37 H 3.226818 6.382292 7.832657 10.061114 3.485010 38 H 3.768408 2.024625 4.126309 9.647539 1.926691 39 H 5.185100 3.571823 4.909209 11.367042 2.702149 40 H 7.561202 5.763775 5.176217 14.982999 4.705574 41 H 7.497359 5.199551 5.614901 13.827617 4.698394 42 H 6.355820 3.221359 2.146397 12.959730 3.911458 43 H 3.346880 7.271248 8.608511 7.731107 5.745607 44 H 7.216738 2.096394 2.142592 12.218570 4.891957 45 H 4.091829 8.317144 9.969858 5.620910 7.052494 46 H 2.428334 5.933393 8.087996 5.642346 4.775004 47 H 5.825006 9.759126 11.597077 3.479686 8.836927 48 H 4.821952 7.846561 10.046385 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861833 4.479009 17 C 3.530651 3.653556 1.392063 3.568376 4.867126 18 C 3.658291 4.371313 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442786 4.872752 5.810380 20 C 4.704768 4.808445 2.431123 4.633138 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366315 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169985 6.492466 24 C 4.914443 5.501129 6.979107 5.285149 3.571651 25 C 5.581810 3.461678 4.002655 6.489715 6.150486 26 C 6.144776 6.621379 8.269687 6.568711 4.715925 27 C 5.179959 5.774589 6.983527 5.293241 4.100222 28 C 7.328223 7.754258 9.364836 7.626031 5.958056 29 C 6.537153 7.042527 8.246546 6.554575 5.481920 30 C 7.501973 7.943343 9.359972 7.624941 6.283418 31 C 8.873260 9.269062 10.655295 8.922746 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997302 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222946 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878438 40 H 5.158419 5.039432 3.415549 5.669553 6.460479 41 H 5.578552 5.723182 3.413903 5.318315 6.969985 42 H 4.941075 2.860607 3.749425 6.231315 5.502952 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437029 4.441220 4.786201 7.210401 7.006833 45 H 6.334589 6.779743 8.538666 6.892024 4.845436 46 H 4.519083 5.192154 6.137575 4.513487 3.686332 47 H 8.268457 8.647559 10.346989 8.606369 6.854277 48 H 6.995148 7.489895 8.494174 6.867076 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739341 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190239 6.804901 4.131264 4.812840 22 C 6.620175 7.215327 1.368360 7.972824 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870657 7.705522 1.466535 9.215921 9.074609 25 C 4.521425 4.155543 7.319567 5.120153 4.788865 26 C 9.080986 9.059642 2.503940 10.442277 10.426599 27 C 8.057455 7.472845 2.471646 9.349179 8.840933 28 C 10.267251 10.042524 3.769098 11.619240 11.420361 29 C 9.370694 8.632013 3.747967 10.643837 9.987396 30 C 10.402824 9.856775 4.259227 11.716537 11.226896 31 C 11.743522 11.068669 5.686718 13.041325 12.426945 32 H 2.760638 3.813394 4.307388 3.973679 4.777571 33 H 4.116421 4.455208 3.594584 5.440141 5.706281 34 H 2.947668 4.204134 4.614091 4.235903 5.206716 35 H 4.580977 3.791793 4.031490 5.600571 4.956735 36 H 3.415816 2.923453 5.315203 4.191100 3.782417 37 H 4.580931 4.559247 4.307638 5.533360 5.510790 38 H 3.956536 2.865159 4.874897 5.005961 4.173293 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334757 4.694771 7.032585 4.001135 5.209392 43 H 7.531521 8.246993 2.209022 8.875334 9.505988 44 H 5.390812 4.671951 8.060205 5.861203 5.188255 45 H 9.207632 9.455110 2.734137 10.574120 10.798565 46 H 7.291306 6.512887 2.653293 8.536361 7.867819 47 H 11.198413 11.070651 4.643283 12.560332 12.448115 48 H 9.705403 8.710565 4.612886 10.921138 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847640 2.534264 9.728020 0.000000 25 C 2.083976 7.644014 5.216026 8.073944 0.000000 26 C 8.889407 3.026679 11.028799 1.398222 9.189529 27 C 8.047291 3.762480 9.668258 1.398191 7.930137 28 C 9.956579 4.405712 12.120124 2.416766 10.050989 29 C 9.210097 4.942932 10.891585 2.416757 8.909733 30 C 10.106839 5.207367 12.063346 2.792942 9.928054 31 C 11.354415 6.611673 13.326127 4.220453 11.030667 32 H 4.771386 4.225301 4.816036 5.677280 5.910960 33 H 3.243601 3.768914 6.091359 4.607970 3.877968 34 H 2.645235 4.380467 5.192242 5.889957 4.125361 35 H 6.308973 4.833281 5.727506 4.808719 6.486182 36 H 5.978649 5.788414 4.315968 6.336011 6.422927 37 H 6.866791 4.696290 5.918206 5.337374 7.509300 38 H 3.743989 5.581996 5.059071 5.562382 3.225335 39 H 4.678737 7.179798 3.365266 7.308240 4.239183 40 H 4.578297 8.487901 2.155553 9.943321 5.812654 41 H 5.648275 9.350622 2.135559 9.735988 5.304317 42 H 1.077201 6.800821 4.889288 8.190610 3.140515 43 H 7.491640 1.076197 9.758714 2.940266 8.427012 44 H 3.124390 8.493819 5.744411 8.685436 1.076893 45 H 9.011174 2.731424 11.279800 2.155349 9.531914 46 H 7.442355 4.017646 8.758568 2.137561 7.219976 47 H 10.805588 5.067550 13.111051 3.397111 10.958418 48 H 9.558806 5.880369 11.036009 3.397147 9.038813 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110297 8.060307 7.484090 8.363948 33 H 5.678139 4.915998 6.773044 6.146127 6.979689 34 H 6.899050 6.377838 8.126439 7.687756 8.479579 35 H 6.150586 4.565766 7.074608 5.743902 6.905399 36 H 7.639321 6.260903 8.677017 7.486576 8.615084 37 H 6.509504 5.482743 7.585335 6.720908 7.682285 38 H 6.873412 5.226606 7.725618 6.299110 7.480101 39 H 8.690669 6.897222 9.565424 7.963963 9.247128 40 H 11.112740 10.182987 12.338474 11.505078 12.523704 41 H 11.112529 9.370712 12.031886 10.437431 11.729578 42 H 9.166591 8.548561 10.314479 9.767860 10.593141 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803741 8.399761 10.562395 9.268800 10.321074 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294431 3.328528 0.000000 34 H 9.846629 2.571643 1.773962 0.000000 35 H 8.141015 3.051660 4.215745 4.674943 0.000000 36 H 9.883098 2.508917 4.709120 4.522772 1.771593 37 H 8.980795 2.482550 4.885741 4.825137 1.768737 38 H 8.647577 4.021465 2.527251 3.475706 3.438398 39 H 10.390676 4.256081 4.486579 4.652262 3.442168 40 H 13.875079 4.513950 6.118342 4.702633 6.487326 41 H 12.865171 5.744474 6.555640 6.209522 5.500873 42 H 11.887798 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160311 4.587262 5.141615 5.891201 44 H 11.334358 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840006 5.867584 6.891175 6.631539 46 H 4.589354 5.530704 4.446568 5.899182 3.688239 47 H 2.664816 8.941154 7.651594 8.952875 8.098478 48 H 2.666825 8.004646 6.646356 8.236609 5.947183 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023008 4.583690 2.405783 0.000000 40 H 5.021537 6.209500 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731795 2.497906 4.283761 42 H 6.214799 6.991694 4.554504 5.339771 4.212590 43 H 6.831467 5.670335 6.556957 8.231809 9.323954 44 H 7.098663 8.263758 3.744279 4.600381 6.581955 45 H 7.972303 6.748436 7.384630 9.197661 11.157180 46 H 5.406855 4.841017 4.341367 5.882826 9.420579 47 H 9.670488 8.509714 8.744789 10.619198 13.242982 48 H 7.709273 7.107738 6.403242 7.938098 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389271 7.447213 0.000000 44 H 5.505687 4.152651 9.280203 0.000000 45 H 11.556813 9.167444 2.264013 10.224175 0.000000 46 H 8.351947 8.005011 4.767165 7.662267 4.279379 47 H 13.080878 11.118329 4.706559 11.477681 2.452030 48 H 10.373801 10.204392 6.322575 9.286113 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338498182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940138627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003368 -0.000001992 2 9 0.000000123 -0.000003734 -0.000001442 3 9 0.000000466 -0.000000402 -0.000001871 4 8 -0.000000023 0.000001506 0.000000470 5 7 -0.000000835 -0.000001745 0.000002557 6 7 0.000000411 0.000000235 -0.000001216 7 7 -0.000000987 -0.000000239 0.000003772 8 7 -0.000001424 -0.000002396 0.000004647 9 7 -0.000000119 0.000005539 0.000002173 10 6 0.000000035 -0.000000349 -0.000000260 11 6 0.000000500 -0.000000711 -0.000002163 12 6 -0.000000447 -0.000001907 0.000001149 13 6 0.000000210 -0.000000368 -0.000000792 14 6 0.000000943 0.000001052 -0.000003422 15 6 0.000000368 -0.000001100 -0.000001668 16 6 0.000000164 -0.000002045 -0.000001280 17 6 0.000000227 0.000001296 -0.000000536 18 6 0.000000146 -0.000000554 -0.000000898 19 6 0.000000236 -0.000002115 -0.000001722 20 6 0.000000323 0.000001312 -0.000000901 21 6 -0.000001068 -0.000003257 0.000003353 22 6 0.000000155 -0.000002514 -0.000001310 23 6 0.000000381 -0.000000385 -0.000001550 24 6 0.000000111 0.000000720 -0.000000257 25 6 -0.000001145 -0.000000788 0.000004861 26 6 0.000000045 0.000000075 -0.000000125 27 6 0.000000126 0.000002636 0.000000293 28 6 -0.000000016 0.000001328 0.000000392 29 6 0.000000137 0.000003892 0.000000952 30 6 0.000000028 0.000003228 0.000001008 31 6 -0.000000284 0.000004445 0.000001782 32 1 0.000000556 -0.000002005 -0.000002787 33 1 -0.000000553 -0.000001685 0.000001663 34 1 -0.000000394 -0.000003405 0.000000562 35 1 0.000000866 0.000002309 -0.000002743 36 1 0.000001034 0.000001339 -0.000003699 37 1 0.000001270 0.000000740 -0.000004743 38 1 -0.000000353 0.000001468 0.000001772 39 1 0.000000196 0.000002609 -0.000000073 40 1 0.000000287 -0.000003441 -0.000002147 41 1 0.000000406 0.000002622 -0.000000755 42 1 -0.000001032 -0.000004603 0.000002629 43 1 0.000000032 -0.000003446 -0.000001208 44 1 -0.000001497 0.000000355 0.000005959 45 1 0.000000027 -0.000001414 -0.000000544 46 1 0.000000173 0.000003130 0.000000187 47 1 -0.000000120 0.000000787 0.000000588 48 1 0.000000045 0.000005354 0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000035 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= -4.27D-11 DEPred=-2.87D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00253 0.00366 0.00431 0.00593 Eigenvalues --- 0.00814 0.00912 0.01108 0.01529 0.01591 Eigenvalues --- 0.01834 0.01873 0.01954 0.02116 0.02121 Eigenvalues --- 0.02180 0.02184 0.02207 0.02226 0.02237 Eigenvalues --- 0.02245 0.02248 0.02255 0.02282 0.02295 Eigenvalues --- 0.02302 0.02314 0.02319 0.02331 0.02458 Eigenvalues --- 0.02550 0.02676 0.03106 0.03344 0.04081 Eigenvalues --- 0.04844 0.05012 0.05179 0.05517 0.05665 Eigenvalues --- 0.05777 0.05925 0.06127 0.06536 0.07207 Eigenvalues --- 0.07494 0.07874 0.08363 0.09323 0.12751 Eigenvalues --- 0.14796 0.15499 0.15751 0.15945 0.15990 Eigenvalues --- 0.16001 0.16002 0.16006 0.16014 0.16018 Eigenvalues --- 0.16034 0.16116 0.16155 0.16949 0.17669 Eigenvalues --- 0.18272 0.18911 0.21040 0.21939 0.22262 Eigenvalues --- 0.22479 0.23068 0.23281 0.23876 0.24002 Eigenvalues --- 0.24606 0.24735 0.24853 0.25005 0.25173 Eigenvalues --- 0.25291 0.25745 0.26585 0.26719 0.27682 Eigenvalues --- 0.28556 0.29568 0.30031 0.31053 0.32006 Eigenvalues --- 0.32887 0.33399 0.33501 0.34786 0.34942 Eigenvalues --- 0.34998 0.35024 0.35317 0.35433 0.35902 Eigenvalues --- 0.35933 0.35969 0.36031 0.36068 0.36118 Eigenvalues --- 0.36199 0.36291 0.36483 0.36569 0.36789 Eigenvalues --- 0.37902 0.40068 0.41659 0.42781 0.42942 Eigenvalues --- 0.43713 0.44325 0.45292 0.46174 0.46952 Eigenvalues --- 0.47188 0.47399 0.47738 0.48113 0.48332 Eigenvalues --- 0.48907 0.49566 0.50123 0.52708 0.53849 Eigenvalues --- 0.54148 0.54817 0.56357 0.58689 0.60968 Eigenvalues --- 0.65677 0.68642 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.51262330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54912995D-03 Skip linear search -- no minimum in search direction. 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 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 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-2.91731 D47 1.26298 -0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11199 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19255 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21609 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12870 0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 0.00000 0.00000 0.00000 0.00000 1.85593 D64 -1.27465 0.00000 0.00000 0.00000 0.00000 -1.27465 D65 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0.00000 -3.13721 D102 0.01344 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.312486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597328 2.605484 2 9 0 -3.552195 -0.914068 1.745991 3 9 0 -6.931271 -0.946170 -1.482586 4 8 0 -0.781809 0.289159 -1.229428 5 7 0 -2.155321 1.985562 0.792018 6 7 0 1.555544 -1.055265 0.244787 7 7 0 -1.943801 2.720316 -0.320357 8 7 0 -3.759604 3.467980 0.783443 9 7 0 8.629787 0.828596 -1.738319 10 6 0 -1.498918 -0.196726 -0.124169 11 6 0 -0.868846 -1.561535 0.269918 12 6 0 -1.356860 0.807938 1.038784 13 6 0 -2.968060 -0.400400 -0.484616 14 6 0 -0.773311 -2.487961 -0.938964 15 6 0 0.484338 -1.383574 0.891260 16 6 0 -3.928508 -0.752142 0.455812 17 6 0 -3.410409 -0.241562 -1.794936 18 6 0 2.646539 -0.947038 1.074622 19 6 0 -5.262377 -0.941248 0.156318 20 6 0 -4.740096 -0.422376 -2.148877 21 6 0 -3.247932 2.435175 1.424806 22 6 0 2.385734 -1.203370 2.393214 23 6 0 -5.644072 -0.769093 -1.162302 24 6 0 3.940029 -0.573322 0.493293 25 6 0 -2.930766 3.596649 -0.276177 26 6 0 5.115895 -0.571148 1.249837 27 6 0 4.002976 -0.207929 -0.854841 28 6 0 6.321960 -0.210313 0.681409 29 6 0 5.204949 0.153734 -1.433384 30 6 0 6.373600 0.155449 -0.667374 31 6 0 7.618512 0.527056 -1.258892 32 1 0 -1.530341 -1.997877 1.019792 33 1 0 -0.309782 1.097455 1.110582 34 1 0 -1.677498 0.381441 1.984434 35 1 0 -0.088056 -2.064658 -1.668699 36 1 0 -1.750482 -2.615736 -1.401871 37 1 0 -0.402019 -3.464966 -0.634777 38 1 0 -1.000092 1.231851 -1.316846 39 1 0 -2.680046 0.024149 -2.544450 40 1 0 -5.973704 -1.208742 0.922035 41 1 0 -5.077579 -0.298367 -3.166826 42 1 0 -3.619619 1.987756 2.331462 43 1 0 3.059523 -1.180709 3.232079 44 1 0 -3.047978 4.353595 -1.033141 45 1 0 5.093759 -0.861559 2.290890 46 1 0 3.092457 -0.211747 -1.435451 47 1 0 7.227156 -0.212594 1.271128 48 1 0 5.247008 0.436476 -2.475330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423805 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946638 3.356959 6.048022 2.974990 0.000000 6 N 2.557928 5.325650 8.661509 3.073110 4.828727 7 N 5.862495 4.479450 6.298313 2.843793 1.349808 8 N 7.011586 4.491310 5.888894 4.798314 2.184344 9 N 9.333276 12.789760 15.664026 9.440768 11.138210 10 C 3.794071 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550794 2.878357 6.364609 2.396790 1.444033 13 C 4.967955 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172327 6.371272 2.792282 4.991859 15 C 1.745330 4.152662 7.798572 2.983033 4.281207 16 C 5.202578 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235072 9.913312 4.311659 5.633637 19 C 6.509656 2.335064 2.339067 4.848678 4.315569 20 C 7.344472 4.101569 2.349372 4.125495 4.596531 21 C 5.788296 3.378338 5.783892 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038304 5.775318 23 C 7.453294 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603866 11.055689 5.099745 6.617433 25 C 6.978962 4.982159 6.172250 4.057856 2.082776 26 C 4.700954 8.689048 12.358842 6.455215 7.721201 27 C 4.959416 8.021444 10.977104 4.825099 6.741526 28 C 6.071266 9.956281 13.448884 7.373216 8.757762 29 C 6.274977 9.377430 12.186059 5.991762 7.904529 30 C 6.752637 10.270813 13.375265 7.178695 8.844299 31 C 8.176437 11.657223 14.625888 8.403741 10.092635 32 H 2.792563 2.406221 6.044669 3.293907 4.038597 33 H 3.253363 3.868231 7.398989 2.520278 2.072735 34 H 3.180035 2.291219 6.433109 3.337617 2.055085 35 H 4.377382 4.998422 6.936515 2.492931 5.170396 36 H 4.823345 4.006355 5.443762 3.066998 5.113608 37 H 3.908459 4.700930 7.049414 3.819856 5.900683 38 H 5.137429 4.527601 6.320611 0.971575 2.519909 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925847 2.574770 2.601553 5.816207 4.980013 41 H 8.292879 5.180893 2.586984 4.748930 5.424792 42 H 5.645779 2.961064 5.841396 4.859870 2.124632 43 H 2.445003 6.781915 11.049843 6.068063 6.570675 44 H 7.934120 5.977129 6.585550 4.657648 3.120195 45 H 4.433388 8.663266 12.603476 6.945437 7.931070 46 H 4.880077 7.400420 10.050707 3.911942 6.109743 47 H 6.772714 10.812584 14.442373 8.405241 9.648436 48 H 7.094056 9.852385 12.296655 6.157972 8.238307 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584626 10.834665 12.915983 0.000000 10 C 3.194206 2.957287 4.400515 10.307639 0.000000 11 C 2.476814 4.454009 5.823762 9.998488 1.554026 12 C 3.547401 2.418461 3.593634 10.365608 1.543369 13 C 4.628593 3.288610 4.147154 11.729973 1.526363 14 C 2.979505 5.373906 6.881705 10.002838 2.537746 15 C 1.293521 4.919938 6.446724 8.840629 2.524482 16 C 5.496476 4.074245 4.236190 12.846156 2.558862 17 C 5.429849 3.619121 4.531079 12.087793 2.539147 18 C 1.374995 6.038764 7.785617 6.845785 4.380055 19 C 6.819448 4.964597 4.700310 14.132028 3.846636 20 C 6.765003 4.586858 4.969380 13.434555 3.828263 21 C 6.053841 2.197193 1.319030 12.396235 3.519272 22 C 2.308005 6.442332 7.885306 7.758005 4.737200 23 C 7.341407 5.155274 5.028909 14.374541 4.311337 24 C 2.445362 6.791872 8.700612 5.379525 5.486823 25 C 6.483724 1.320611 1.351415 11.976909 4.057461 26 C 3.731031 7.945977 9.762508 4.820352 6.766375 27 C 2.813731 6.650146 8.743793 4.823100 5.550211 28 C 4.860381 8.826943 10.732110 3.501497 7.862269 29 C 4.194769 7.676639 9.811307 3.503989 6.839495 30 C 5.050893 8.710804 10.759161 2.586587 7.899091 31 C 6.443940 9.855407 11.928188 1.159075 9.216235 32 H 3.318408 4.922224 5.907712 10.900656 2.133958 33 H 2.977120 2.711324 4.198533 9.386395 2.147920 34 H 3.942469 3.294437 3.912067 10.968089 2.193713 35 H 2.716933 5.306391 7.078372 9.185671 2.804509 36 H 4.009533 5.447980 6.769326 10.941965 2.747256 37 H 3.226817 6.382292 7.832654 10.061113 3.485010 38 H 3.768405 2.024624 4.126305 9.647529 1.926692 39 H 5.185094 3.571828 4.909204 11.367027 2.702149 40 H 7.561203 5.763779 5.176213 14.982996 4.705574 41 H 7.497354 5.199557 5.614896 13.827601 4.698394 42 H 6.355824 3.221359 2.146398 12.959735 3.911452 43 H 3.346879 7.271247 8.608520 7.731106 5.745607 44 H 7.216736 2.096394 2.142592 12.218554 4.891956 45 H 4.091824 8.317192 9.969921 5.620911 7.052510 46 H 2.428337 5.933322 8.087930 5.642346 4.774977 47 H 5.825003 9.759162 11.597127 3.479686 8.836938 48 H 4.821953 7.846500 10.046327 3.484269 7.171919 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861830 4.479011 17 C 3.530650 3.653557 1.392063 3.568372 4.867124 18 C 3.658291 4.371318 5.852671 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704767 4.808445 2.431123 4.633132 6.120544 21 C 4.792443 2.524494 3.429972 5.995700 5.366317 22 C 3.902430 4.459467 6.131050 4.767929 2.429741 23 C 5.047969 5.070699 2.785001 5.169980 6.492466 24 C 4.914442 5.501134 6.979105 5.285147 3.571650 25 C 5.581809 3.461678 4.002655 6.489713 6.150485 26 C 6.144773 6.621403 8.269693 6.568696 4.715923 27 C 5.179960 5.774568 6.983513 5.293254 4.100222 28 C 7.328221 7.754278 9.364840 7.626019 5.958054 29 C 6.537153 7.042508 8.246533 6.554586 5.481920 30 C 7.501971 7.943344 9.359967 7.624940 6.283417 31 C 8.873258 9.269062 10.655289 8.922745 7.692210 32 H 1.091000 2.811237 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714524 1.085801 2.893620 4.194911 2.997306 35 H 2.149651 4.146339 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703445 3.899322 2.122760 3.538916 4.878434 40 H 5.158419 5.039432 3.415549 5.669550 6.460481 41 H 5.578551 5.723182 3.413902 5.318309 6.969983 42 H 4.941071 2.860606 3.749415 6.231307 5.502955 43 H 4.934725 5.316925 7.124217 5.813529 3.485995 44 H 6.437028 4.441220 4.786203 7.210400 7.006831 45 H 6.334584 6.779784 8.538678 6.891999 4.845433 46 H 4.519085 5.192110 6.137552 4.513515 3.686332 47 H 8.268453 8.647589 10.346997 8.606351 6.854275 48 H 6.995149 7.489863 8.494154 6.867096 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739338 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400166 4.190233 6.804908 4.131258 4.812833 22 C 6.620180 7.215326 1.368360 7.972830 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870658 7.705517 1.466535 9.215921 9.074603 25 C 4.521425 4.155544 7.319568 5.120154 4.788867 26 C 9.080995 9.059642 2.503940 10.442284 10.426599 27 C 8.057445 7.472829 2.471645 9.349169 8.840918 28 C 10.267257 10.042523 3.769098 11.619245 11.420358 29 C 9.370684 8.631996 3.747966 10.643827 9.987380 30 C 10.402822 9.856766 4.259226 11.716534 11.226886 31 C 11.743519 11.068658 5.686717 13.041320 12.426934 32 H 2.760640 3.813396 4.307388 3.973682 4.777572 33 H 4.116420 4.455209 3.594590 5.440141 5.706282 34 H 2.947667 4.204134 4.614099 4.235903 5.206716 35 H 4.580973 3.791786 4.031488 5.600565 4.956726 36 H 3.415812 2.923450 5.315201 4.191094 3.782412 37 H 4.580930 4.559244 4.307634 5.533359 5.510786 38 H 3.956536 2.865160 4.874894 5.005962 4.173294 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835873 3.389798 1.079580 42 H 3.334744 4.694761 7.032596 4.001121 5.209380 43 H 7.531527 8.246992 2.209022 8.875340 9.505989 44 H 5.390813 4.671954 8.060204 5.861207 5.188259 45 H 9.207648 9.455116 2.734136 10.574134 10.798570 46 H 7.291286 6.512863 2.653292 8.536343 7.867797 47 H 11.198424 11.070654 4.643283 12.560342 12.448116 48 H 9.705386 8.710542 4.612885 10.921121 10.029280 21 22 23 24 25 21 C 0.000000 22 C 6.776062 0.000000 23 C 4.764656 8.792501 0.000000 24 C 7.847646 2.534264 9.728017 0.000000 25 C 2.083977 7.644017 5.216028 8.073943 0.000000 26 C 8.889443 3.026681 11.028802 1.398222 9.189559 27 C 8.047264 3.762477 9.668245 1.398191 7.930097 28 C 9.956609 4.405714 12.120125 2.416766 10.051013 29 C 9.210071 4.942929 10.891572 2.416757 8.909694 30 C 10.106841 5.207366 12.063339 2.792941 9.928046 31 C 11.354415 6.611673 13.326119 4.220452 11.030656 32 H 4.771384 4.225301 4.816038 5.677279 5.910960 33 H 3.243602 3.768918 6.091359 4.607975 3.877967 34 H 2.645235 4.380477 5.192242 5.889965 4.125361 35 H 6.308968 4.833280 5.727498 4.808717 6.486178 36 H 5.978642 5.788413 4.315962 6.336009 6.422926 37 H 6.866787 4.696287 5.918203 5.337371 7.509298 38 H 3.743985 5.581995 5.059072 5.562378 3.225331 39 H 4.678732 7.179795 3.365265 7.308232 4.239183 40 H 4.578290 8.487908 2.155553 9.943323 5.812656 41 H 5.648269 9.350621 2.135559 9.735981 5.304320 42 H 1.077201 6.800835 4.889275 8.190621 3.140516 43 H 7.491651 1.076197 9.758718 2.940265 8.427014 44 H 3.124390 8.493820 5.744416 8.685433 1.076893 45 H 9.011235 2.731429 11.279809 2.155349 9.531970 46 H 7.442297 4.017642 8.758549 2.137561 7.219903 47 H 10.805636 5.067552 13.111056 3.397110 10.958461 48 H 9.558758 5.880366 11.035989 3.397147 9.038747 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801539 6.110299 8.060305 7.484091 8.363947 33 H 5.678169 4.915974 6.773068 6.146107 6.979691 34 H 6.899076 6.377823 8.126462 7.687744 8.479584 35 H 6.150572 4.565780 7.074596 5.743913 6.905398 36 H 7.639308 6.260914 8.677006 7.486586 8.615083 37 H 6.509480 5.482764 7.585315 6.720927 7.682283 38 H 6.873425 5.226577 7.725627 6.299083 7.480092 39 H 8.690667 6.897204 9.565420 7.963944 9.247116 40 H 11.112749 10.182978 12.338481 11.505069 12.523703 41 H 11.112526 9.370695 12.031881 10.437413 11.729565 42 H 9.166631 8.548539 10.314513 9.767840 10.593148 43 H 2.920533 4.305731 4.253361 5.305669 5.289060 44 H 9.803769 8.399717 10.562418 9.268755 10.321062 45 H 1.081027 3.393031 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294432 3.328526 0.000000 34 H 9.846633 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215747 4.674945 0.000000 36 H 9.883097 2.508917 4.709121 4.522771 1.771593 37 H 8.980795 2.482551 4.885742 4.825138 1.768737 38 H 8.647567 4.021465 2.527251 3.475706 3.438398 39 H 10.390662 4.256082 4.486580 4.652263 3.442160 40 H 13.875077 4.513952 6.118342 4.702632 6.487321 41 H 12.865156 5.744476 6.555641 6.209522 5.500864 42 H 11.887804 4.687305 3.638435 2.544113 6.700394 43 H 6.623417 5.160313 4.587264 5.141624 5.891201 44 H 11.334344 6.845359 4.764001 5.173198 7.096410 45 H 4.572043 6.840000 5.867633 6.891218 6.631516 46 H 4.589354 5.530708 4.446518 5.899149 3.688272 47 H 2.664816 8.941150 7.651630 8.952908 8.098460 48 H 2.666824 8.004649 6.646320 8.236584 5.947204 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023007 4.583687 2.405785 0.000000 40 H 5.021531 6.209499 5.975441 4.938088 0.000000 41 H 4.422085 6.188657 4.731796 2.497905 4.283761 42 H 6.214788 6.991688 4.554500 5.339762 4.212576 43 H 6.831467 5.670333 6.556953 8.231806 9.323962 44 H 7.098664 8.263757 3.744277 4.600383 6.581958 45 H 7.972280 6.748395 7.384656 9.197665 11.157196 46 H 5.406880 4.841062 4.341313 5.882799 9.420563 47 H 9.670471 8.509684 8.744807 10.619197 13.242994 48 H 7.709291 7.107770 6.403200 7.938072 11.838632 41 42 43 44 45 41 H 0.000000 42 H 6.130511 0.000000 43 H 10.389270 7.447229 0.000000 44 H 5.505692 4.152652 9.280203 0.000000 45 H 11.556814 9.167508 2.264025 10.224230 0.000000 46 H 8.351925 8.004962 4.767159 7.662189 4.279378 47 H 13.080875 11.118381 4.706564 11.477723 2.452031 48 H 10.373778 10.204352 6.322570 9.286039 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341310996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6942951354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2936 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000003496 -0.000002098 2 9 0.000000079 -0.000003721 -0.000001613 3 9 0.000000519 -0.000000396 -0.000001849 4 8 0.000000007 0.000001333 0.000000532 5 7 -0.000000848 -0.000001947 0.000002902 6 7 0.000000229 0.000000191 -0.000001228 7 7 -0.000000864 -0.000000363 0.000003726 8 7 -0.000001275 -0.000002649 0.000004699 9 7 -0.000000132 0.000005579 0.000002213 10 6 0.000000032 -0.000000356 -0.000000392 11 6 0.000000478 -0.000000653 -0.000002046 12 6 -0.000000399 -0.000001937 0.000001136 13 6 0.000000118 -0.000000380 -0.000000605 14 6 0.000000977 0.000000994 -0.000003432 15 6 0.000000299 -0.000001053 -0.000001672 16 6 0.000000082 -0.000002100 -0.000001258 17 6 0.000000259 0.000001296 -0.000000518 18 6 0.000000196 -0.000000629 -0.000000924 19 6 0.000000523 -0.000002084 -0.000001583 20 6 0.000000318 0.000001329 -0.000000940 21 6 -0.000001164 -0.000003007 0.000003146 22 6 0.000000140 -0.000002429 -0.000001209 23 6 0.000000171 -0.000000419 -0.000001556 24 6 0.000000158 0.000000720 -0.000000199 25 6 -0.000001532 -0.000000474 0.000005027 26 6 0.000000045 0.000000068 -0.000000045 27 6 0.000000144 0.000002647 0.000000145 28 6 0.000000016 0.000001332 0.000000558 29 6 0.000000013 0.000003857 0.000000872 30 6 0.000000002 0.000003270 0.000000983 31 6 -0.000000143 0.000004400 0.000001668 32 1 0.000000595 -0.000001940 -0.000002862 33 1 -0.000000539 -0.000001655 0.000001670 34 1 -0.000000371 -0.000003395 0.000000455 35 1 0.000000877 0.000002301 -0.000002758 36 1 0.000001056 0.000001339 -0.000003683 37 1 0.000001263 0.000000758 -0.000004753 38 1 -0.000000376 0.000001528 0.000001791 39 1 0.000000233 0.000002623 -0.000000106 40 1 0.000000273 -0.000003431 -0.000002195 41 1 0.000000384 0.000002628 -0.000000827 42 1 -0.000000920 -0.000004477 0.000002494 43 1 0.000000071 -0.000003437 -0.000001156 44 1 -0.000001452 0.000000339 0.000005931 45 1 0.000000024 -0.000001355 -0.000000534 46 1 0.000000182 0.000003093 0.000000180 47 1 -0.000000096 0.000000828 0.000000611 48 1 0.000000057 0.000005329 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005931 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000054 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -1.50D-11 DEPred=-8.31D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00231 0.00376 0.00444 0.00593 Eigenvalues --- 0.00804 0.00918 0.01104 0.01523 0.01587 Eigenvalues --- 0.01832 0.01874 0.01957 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02235 Eigenvalues --- 0.02246 0.02247 0.02255 0.02281 0.02295 Eigenvalues --- 0.02307 0.02314 0.02319 0.02332 0.02459 Eigenvalues --- 0.02550 0.02658 0.03147 0.03401 0.04089 Eigenvalues --- 0.04851 0.05106 0.05175 0.05510 0.05664 Eigenvalues --- 0.05775 0.05911 0.06158 0.06541 0.07202 Eigenvalues --- 0.07522 0.07885 0.08373 0.09323 0.12750 Eigenvalues --- 0.14726 0.15490 0.15750 0.15939 0.15990 Eigenvalues --- 0.16001 0.16001 0.16005 0.16014 0.16017 Eigenvalues --- 0.16032 0.16116 0.16153 0.16944 0.17650 Eigenvalues --- 0.18264 0.18947 0.21215 0.21951 0.22285 Eigenvalues --- 0.22469 0.23106 0.23228 0.23891 0.23964 Eigenvalues --- 0.24569 0.24736 0.24860 0.25004 0.25174 Eigenvalues --- 0.25299 0.25742 0.26552 0.26737 0.27606 Eigenvalues --- 0.28610 0.29511 0.30023 0.31137 0.32083 Eigenvalues --- 0.32851 0.33396 0.33456 0.34849 0.34942 Eigenvalues --- 0.34999 0.35024 0.35321 0.35449 0.35902 Eigenvalues --- 0.35933 0.35969 0.36031 0.36069 0.36117 Eigenvalues --- 0.36196 0.36281 0.36489 0.36572 0.36803 Eigenvalues --- 0.37944 0.39990 0.41656 0.42751 0.42945 Eigenvalues --- 0.43749 0.44326 0.45308 0.46168 0.46868 Eigenvalues --- 0.47214 0.47417 0.47747 0.48110 0.48331 Eigenvalues --- 0.48906 0.49544 0.50125 0.52734 0.53617 Eigenvalues --- 0.54075 0.54771 0.56381 0.58668 0.60997 Eigenvalues --- 0.65492 0.68601 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.94827442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32808 0.67192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 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1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 -0.00000 0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 0.00000 -0.00000 2.06830 A52 2.12354 0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 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2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 -0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 -0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 -0.00000 0.00000 -3.12629 D3 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13453 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 0.00000 -0.00000 0.00000 -0.00000 -2.86811 D6 -0.79135 -0.00000 -0.00000 0.00000 -0.00000 -0.79136 D7 1.33325 -0.00000 -0.00000 -0.00000 -0.00000 1.33325 D8 3.02526 0.00000 0.00000 -0.00000 0.00000 3.02526 D9 0.01590 0.00000 -0.00000 0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D13 1.96172 0.00000 0.00000 -0.00000 0.00000 1.96172 D14 -2.24869 0.00000 0.00000 -0.00000 0.00000 -2.24869 D15 -0.17877 0.00000 0.00000 -0.00000 0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 -0.00000 0.00000 -0.02247 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 -0.00000 -0.00000 0.00000 -0.00000 -3.01411 D19 0.13150 0.00000 -0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D21 3.12726 -0.00000 -0.00000 0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 -0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 -0.00000 -0.00000 -0.00000 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0.00286 0.00000 0.00000 -0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13535 0.00000 -0.00000 0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D89 -3.03072 -0.00000 -0.00003 0.00000 -0.00003 -3.03075 D90 0.11126 -0.00000 -0.00003 0.00000 -0.00003 0.11123 D91 0.11737 -0.00000 -0.00003 0.00000 -0.00003 0.11734 D92 -3.02383 -0.00000 -0.00003 0.00000 -0.00003 -3.02386 D93 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01344 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 0.00000 -0.00000 -3.12854 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 -0.00000 0.00000 -0.00308 D108 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 -0.00000 0.00000 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.765817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597331 2.605478 2 9 0 -3.552192 -0.914078 1.745988 3 9 0 -6.931273 -0.946165 -1.482584 4 8 0 -0.781811 0.289164 -1.229430 5 7 0 -2.155322 1.985560 0.792024 6 7 0 1.555545 -1.055265 0.244782 7 7 0 -1.943806 2.720315 -0.320350 8 7 0 -3.759604 3.467979 0.783458 9 7 0 8.629793 0.828586 -1.738316 10 6 0 -1.498919 -0.196725 -0.124171 11 6 0 -0.868846 -1.561534 0.269911 12 6 0 -1.356860 0.807935 1.038785 13 6 0 -2.968061 -0.400399 -0.484617 14 6 0 -0.773310 -2.487957 -0.938974 15 6 0 0.484338 -1.383575 0.891255 16 6 0 -3.928508 -0.752146 0.455811 17 6 0 -3.410412 -0.241553 -1.794935 18 6 0 2.646539 -0.947037 1.074619 19 6 0 -5.262377 -0.941252 0.156317 20 6 0 -4.740100 -0.422367 -2.148876 21 6 0 -3.247930 2.435173 1.424817 22 6 0 2.385732 -1.203370 2.393210 23 6 0 -5.644074 -0.769089 -1.162302 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930771 3.596649 -0.276165 26 6 0 5.115889 -0.571114 1.249846 27 6 0 4.002985 -0.207964 -0.854852 28 6 0 6.321955 -0.210282 0.681420 29 6 0 5.204959 0.153696 -1.433393 30 6 0 6.373603 0.155444 -0.667374 31 6 0 7.618517 0.527047 -1.258891 32 1 0 -1.530340 -1.997879 1.019783 33 1 0 -0.309782 1.097453 1.110583 34 1 0 -1.677498 0.381435 1.984434 35 1 0 -0.088054 -2.064651 -1.668707 36 1 0 -1.750480 -2.615730 -1.401883 37 1 0 -0.402018 -3.464962 -0.634790 38 1 0 -1.000095 1.231857 -1.316844 39 1 0 -2.680051 0.024162 -2.544449 40 1 0 -5.973702 -1.208750 0.922034 41 1 0 -5.077584 -0.298352 -3.166824 42 1 0 -3.619614 1.987753 2.331475 43 1 0 3.059520 -1.180712 3.232076 44 1 0 -3.047985 4.353596 -1.033127 45 1 0 5.093747 -0.861493 2.290908 46 1 0 3.092471 -0.211807 -1.435469 47 1 0 7.227146 -0.212536 1.271146 48 1 0 5.247025 0.436409 -2.475347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356962 6.048021 2.974990 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828729 7 N 5.862493 4.479451 6.298309 2.843792 1.349808 8 N 7.011581 4.491315 5.888896 4.798316 2.184344 9 N 9.333277 12.789762 15.664032 9.440775 11.138219 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550791 2.878359 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172325 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194446 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235069 9.913312 4.311661 5.633636 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344472 4.101569 2.349372 4.125495 4.596529 21 C 5.788291 3.378344 5.783895 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038304 5.775314 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055692 5.099748 6.617434 25 C 6.978959 4.982161 6.172247 4.057857 2.082776 26 C 4.700954 8.689040 12.358841 6.455212 7.721185 27 C 4.959417 8.021450 10.977112 4.825113 6.741550 28 C 6.071266 9.956276 13.448884 7.373214 8.757750 29 C 6.274978 9.377436 12.186068 5.991776 7.904553 30 C 6.752637 10.270813 13.375270 7.178701 8.844305 31 C 8.176438 11.657224 14.625894 8.403747 10.092643 32 H 2.792563 2.406218 6.044669 3.293906 4.038597 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180031 2.291220 6.433108 3.337617 2.055085 35 H 4.377383 4.998421 6.936519 2.492931 5.170397 36 H 4.823345 4.006354 5.443765 3.066996 5.113608 37 H 3.908461 4.700926 7.049416 3.819856 5.900684 38 H 5.137428 4.527602 6.320611 0.971575 2.519910 39 H 6.387579 4.477586 4.487982 2.324396 3.905698 40 H 6.925843 2.574770 2.601553 5.816207 4.980014 41 H 8.292879 5.180893 2.586984 4.748930 5.424790 42 H 5.645773 2.961075 5.841404 4.859873 2.124632 43 H 2.445003 6.781910 11.049841 6.068064 6.570671 44 H 7.934117 5.977131 6.585545 4.657649 3.120195 45 H 4.433387 8.663254 12.603472 6.945428 7.931038 46 H 4.880079 7.400433 10.050719 3.911967 6.109786 47 H 6.772713 10.812575 14.442371 8.405235 9.648414 48 H 7.094057 9.852396 12.296667 6.157991 8.238345 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834679 12.915994 0.000000 10 C 3.194208 2.957285 4.400517 10.307644 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547401 2.418461 3.593634 10.365614 1.543370 13 C 4.628594 3.288607 4.147156 11.729978 1.526363 14 C 2.979505 5.373905 6.881707 10.002837 2.537746 15 C 1.293521 4.919938 6.446724 8.840629 2.524482 16 C 5.496476 4.074243 4.236194 12.846160 2.558862 17 C 5.429852 3.619116 4.531079 12.087801 2.539147 18 C 1.374995 6.038765 7.785616 6.845785 4.380055 19 C 6.819449 4.964594 4.700313 14.132033 3.846636 20 C 6.765006 4.586853 4.969381 13.434563 3.828263 21 C 6.053842 2.197193 1.319030 12.396243 3.519274 22 C 2.308005 6.442331 7.885301 7.758006 4.737199 23 C 7.341409 5.155270 5.028912 14.374548 4.311337 24 C 2.445362 6.791876 8.700614 5.379525 5.486825 25 C 6.483727 1.320611 1.351415 11.976923 4.057461 26 C 3.731033 7.945962 9.762488 4.820352 6.766371 27 C 2.813730 6.650176 8.743821 4.823100 5.550222 28 C 4.860383 8.826933 10.732095 3.501497 7.862266 29 C 4.194769 7.676669 9.811336 3.503989 6.839506 30 C 5.050894 8.710814 10.759168 2.586587 7.899094 31 C 6.443941 9.855420 11.928198 1.159075 9.216239 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977121 2.711326 4.198533 9.386401 2.147920 34 H 3.942468 3.294437 3.912067 10.968092 2.193712 35 H 2.716932 5.306391 7.078375 9.185669 2.804510 36 H 4.009533 5.447978 6.769328 10.941963 2.747256 37 H 3.226816 6.382291 7.832655 10.061110 3.485010 38 H 3.768407 2.024624 4.126307 9.647539 1.926691 39 H 5.185098 3.571822 4.909203 11.367036 2.702149 40 H 7.561203 5.763778 5.176217 14.982999 4.705574 41 H 7.497358 5.199551 5.614895 13.827610 4.698394 42 H 6.355825 3.221359 2.146397 12.959739 3.911456 43 H 3.346880 7.271247 8.608515 7.731107 5.745606 44 H 7.216738 2.096394 2.142592 12.218572 4.891956 45 H 4.091827 8.317161 9.969883 5.620911 7.052500 46 H 2.428335 5.933373 8.087979 5.642346 4.774997 47 H 5.825005 9.759142 11.597100 3.479686 8.836932 48 H 4.821952 7.846546 10.046372 3.484270 7.171934 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792444 2.524494 3.429976 5.995703 5.366317 22 C 3.902430 4.459464 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501134 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002654 6.489714 6.150486 26 C 6.144775 6.621390 8.269690 6.568705 4.715924 27 C 5.179959 5.774587 6.983523 5.293244 4.100222 28 C 7.328222 7.754269 9.364838 7.626025 5.958055 29 C 6.537153 7.042526 8.246543 6.554577 5.481920 30 C 7.501972 7.943348 9.359971 7.624939 6.283418 31 C 8.873259 9.269067 10.655294 8.922743 7.692210 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158418 5.039433 3.415549 5.669550 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941074 2.860607 3.749422 6.231313 5.502955 43 H 4.934725 5.316922 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210399 7.006832 45 H 6.334587 6.779759 8.538671 6.892014 4.845435 46 H 4.519084 5.192144 6.137568 4.513494 3.686332 47 H 8.268456 8.647573 10.346993 8.606362 6.854277 48 H 6.995148 7.489890 8.494168 6.867080 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400171 4.190235 6.804906 4.131263 4.812836 22 C 6.620177 7.215327 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521426 4.155541 7.319569 5.120154 4.788863 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057453 7.472840 2.471646 9.349177 8.840928 28 C 10.267254 10.042524 3.769098 11.619243 11.420360 29 C 9.370692 8.632007 3.747967 10.643835 9.987390 30 C 10.402824 9.856772 4.259227 11.716537 11.226892 31 C 11.743522 11.068665 5.686718 13.041324 12.426941 32 H 2.760638 3.813396 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204133 4.614097 4.235902 5.206715 35 H 4.580975 3.791791 4.031488 5.600567 4.956732 36 H 3.415812 2.923453 5.315201 4.191096 3.782416 37 H 4.580929 4.559247 4.307635 5.533358 5.510790 38 H 3.956536 2.865159 4.874896 5.005962 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694766 7.032592 4.001131 5.209387 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390813 4.671949 8.060205 5.861205 5.188254 45 H 9.207639 9.455112 2.734136 10.574126 10.798567 46 H 7.291300 6.512879 2.653293 8.536355 7.867812 47 H 11.198418 11.070652 4.643283 12.560337 12.448115 48 H 9.705398 8.710557 4.612886 10.921132 10.029294 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847646 2.534264 9.728019 0.000000 25 C 2.083977 7.644014 5.216026 8.073947 0.000000 26 C 8.889423 3.026679 11.028801 1.398222 9.189542 27 C 8.047288 3.762479 9.668253 1.398191 7.930128 28 C 9.956595 4.405713 12.120125 2.416766 10.051001 29 C 9.210095 4.942931 10.891581 2.416757 8.909726 30 C 10.106846 5.207366 12.063344 2.792941 9.928057 31 C 11.354422 6.611673 13.326125 4.220452 11.030669 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768915 6.091358 4.607976 3.877967 34 H 2.645235 4.380473 5.192241 5.889965 4.125361 35 H 6.308972 4.833280 5.727502 4.808717 6.486180 36 H 5.978646 5.788414 4.315965 6.336009 6.422926 37 H 6.866789 4.696289 5.918205 5.337371 7.509298 38 H 3.743987 5.581994 5.059072 5.562382 3.225332 39 H 4.678732 7.179796 3.365266 7.308237 4.239179 40 H 4.578296 8.487905 2.155553 9.943323 5.812656 41 H 5.648270 9.350622 2.135559 9.735985 5.304315 42 H 1.077201 6.800828 4.889283 8.190619 3.140515 43 H 7.491645 1.076197 9.758716 2.940265 8.427012 44 H 3.124390 8.493818 5.744412 8.685438 1.076893 45 H 9.011198 2.731426 11.279804 2.155349 9.531934 46 H 7.442340 4.017644 8.758562 2.137561 7.219956 47 H 10.805610 5.067551 13.111053 3.397110 10.958437 48 H 9.558797 5.880368 11.036002 3.397147 9.038798 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110297 8.060306 7.484090 8.363947 33 H 5.678153 4.915996 6.773057 6.146127 6.979696 34 H 6.899063 6.377838 8.126452 7.687758 8.479586 35 H 6.150580 4.565769 7.074603 5.743903 6.905397 36 H 7.639315 6.260905 8.677012 7.486577 8.615081 37 H 6.509494 5.482747 7.585326 6.720911 7.682281 38 H 6.873417 5.226598 7.725622 6.299104 7.480100 39 H 8.690668 6.897216 9.565423 7.963957 9.247124 40 H 11.112744 10.182985 12.338478 11.505076 12.523705 41 H 11.112528 9.370705 12.031884 10.437424 11.729572 42 H 9.166610 8.548559 10.314497 9.767860 10.593151 43 H 2.920531 4.305734 4.253359 5.305672 5.289061 44 H 9.803753 8.399750 10.562407 9.268790 10.321075 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294438 3.328526 0.000000 34 H 9.846636 2.571642 1.773962 0.000000 35 H 8.141012 3.051660 4.215747 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522771 1.771593 37 H 8.980791 2.482550 4.885741 4.825137 1.768737 38 H 8.647576 4.021465 2.527252 3.475706 3.438399 39 H 10.390671 4.256083 4.486579 4.652262 3.442167 40 H 13.875080 4.513951 6.118342 4.702633 6.487323 41 H 12.865165 5.744476 6.555640 6.209521 5.500870 42 H 11.887807 4.687309 3.638433 2.544113 6.700399 43 H 6.623418 5.160312 4.587262 5.141620 5.891201 44 H 11.334360 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840004 5.867603 6.891193 6.631530 46 H 4.589354 5.530705 4.446558 5.899176 3.688248 47 H 2.664815 8.941152 7.651611 8.952892 8.098471 48 H 2.666825 8.004647 6.646351 8.236606 5.947187 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583691 2.405783 0.000000 40 H 5.021532 6.209498 5.975442 4.938088 0.000000 41 H 4.422090 6.188662 4.731795 2.497905 4.283761 42 H 6.214795 6.991692 4.554502 5.339766 4.212587 43 H 6.831467 5.670335 6.556954 8.231807 9.323958 44 H 7.098662 8.263757 3.744277 4.600377 6.581958 45 H 7.972294 6.748421 7.384639 9.197662 11.157187 46 H 5.406861 4.841029 4.341352 5.882816 9.420574 47 H 9.670480 8.509701 8.744796 10.619197 13.242988 48 H 7.709277 7.107745 6.403231 7.938089 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389271 7.447220 0.000000 44 H 5.505684 4.152652 9.280202 0.000000 45 H 11.556813 9.167470 2.264017 10.224195 0.000000 46 H 8.351939 8.005000 4.767163 7.662244 4.279378 47 H 13.080877 11.118353 4.706561 11.477698 2.452030 48 H 10.373792 10.204386 6.322574 9.286094 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338818803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940459209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 939. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000003393 -0.000002019 2 9 0.000000099 -0.000003717 -0.000001497 3 9 0.000000445 -0.000000406 -0.000001882 4 8 -0.000000018 0.000001429 0.000000495 5 7 -0.000000837 -0.000001863 0.000002700 6 7 0.000000346 0.000000209 -0.000001173 7 7 -0.000001004 -0.000000272 0.000003843 8 7 -0.000001414 -0.000002427 0.000004653 9 7 -0.000000193 0.000005524 0.000002214 10 6 0.000000033 -0.000000364 -0.000000282 11 6 0.000000483 -0.000000686 -0.000002146 12 6 -0.000000436 -0.000001925 0.000001159 13 6 0.000000150 -0.000000388 -0.000000717 14 6 0.000000951 0.000001043 -0.000003416 15 6 0.000000344 -0.000001088 -0.000001712 16 6 0.000000187 -0.000002052 -0.000001309 17 6 0.000000248 0.000001293 -0.000000508 18 6 0.000000196 -0.000000559 -0.000000895 19 6 0.000000300 -0.000002105 -0.000001691 20 6 0.000000328 0.000001316 -0.000000928 21 6 -0.000001003 -0.000003194 0.000003238 22 6 0.000000159 -0.000002504 -0.000001310 23 6 0.000000349 -0.000000392 -0.000001504 24 6 0.000000116 0.000000712 -0.000000228 25 6 -0.000001267 -0.000000664 0.000004871 26 6 -0.000000040 0.000000050 -0.000000119 27 6 0.000000077 0.000002621 0.000000328 28 6 -0.000000046 0.000001252 0.000000659 29 6 -0.000000096 0.000003885 0.000000822 30 6 -0.000000089 0.000003204 0.000001058 31 6 0.000000176 0.000004572 0.000001554 32 1 0.000000570 -0.000001981 -0.000002807 33 1 -0.000000552 -0.000001674 0.000001670 34 1 -0.000000373 -0.000003391 0.000000509 35 1 0.000000871 0.000002309 -0.000002751 36 1 0.000001040 0.000001339 -0.000003695 37 1 0.000001270 0.000000744 -0.000004750 38 1 -0.000000351 0.000001484 0.000001779 39 1 0.000000210 0.000002605 -0.000000090 40 1 0.000000293 -0.000003435 -0.000002157 41 1 0.000000393 0.000002622 -0.000000788 42 1 -0.000000993 -0.000004574 0.000002567 43 1 0.000000042 -0.000003442 -0.000001197 44 1 -0.000001501 0.000000369 0.000005951 45 1 0.000000045 -0.000001402 -0.000000551 46 1 0.000000191 0.000003140 0.000000177 47 1 -0.000000048 0.000000793 0.000000600 48 1 0.000000074 0.000005384 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000031 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 4.18D-11 DEPred=-1.77D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00147 0.00275 0.00362 0.00424 0.00590 Eigenvalues --- 0.00809 0.00911 0.01103 0.01541 0.01593 Eigenvalues --- 0.01833 0.01872 0.01956 0.02116 0.02121 Eigenvalues --- 0.02180 0.02184 0.02207 0.02225 0.02237 Eigenvalues --- 0.02245 0.02248 0.02255 0.02282 0.02295 Eigenvalues --- 0.02303 0.02314 0.02319 0.02332 0.02462 Eigenvalues --- 0.02550 0.02686 0.03113 0.03342 0.04079 Eigenvalues --- 0.04842 0.05000 0.05176 0.05516 0.05666 Eigenvalues --- 0.05780 0.05928 0.06172 0.06532 0.07225 Eigenvalues --- 0.07507 0.07874 0.08372 0.09315 0.12748 Eigenvalues --- 0.14814 0.15499 0.15757 0.15950 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16015 0.16019 Eigenvalues --- 0.16036 0.16118 0.16156 0.16973 0.17692 Eigenvalues --- 0.18274 0.18927 0.21037 0.21961 0.22297 Eigenvalues --- 0.22494 0.23070 0.23287 0.23906 0.23984 Eigenvalues --- 0.24613 0.24735 0.24852 0.25005 0.25172 Eigenvalues --- 0.25294 0.25743 0.26593 0.26666 0.27671 Eigenvalues --- 0.28560 0.29624 0.30015 0.31068 0.32017 Eigenvalues --- 0.32858 0.33392 0.33425 0.34810 0.34941 Eigenvalues --- 0.34998 0.35027 0.35320 0.35418 0.35906 Eigenvalues --- 0.35933 0.35972 0.36025 0.36066 0.36117 Eigenvalues --- 0.36207 0.36301 0.36492 0.36570 0.36765 Eigenvalues --- 0.37947 0.40034 0.41592 0.42734 0.42940 Eigenvalues --- 0.43795 0.44329 0.45315 0.46163 0.46948 Eigenvalues --- 0.47255 0.47388 0.47829 0.48128 0.48332 Eigenvalues --- 0.48900 0.49551 0.50125 0.52736 0.53751 Eigenvalues --- 0.54102 0.54843 0.56333 0.58669 0.60953 Eigenvalues --- 0.65615 0.68662 1.29031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.53231602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65416 0.34584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 -0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 -0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 -0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 -0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88737 0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 -0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 0.00000 -0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 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1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 0.00000 2.21508 A57 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 -0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 -0.00000 0.00000 -0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 0.00000 2.07644 A72 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A73 2.07091 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3.13976 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.391746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597337 2.605478 2 9 0 -3.552192 -0.914069 1.745990 3 9 0 -6.931274 -0.946164 -1.482579 4 8 0 -0.781811 0.289158 -1.229433 5 7 0 -2.155318 1.985561 0.792019 6 7 0 1.555543 -1.055266 0.244783 7 7 0 -1.943803 2.720314 -0.320357 8 7 0 -3.759598 3.467982 0.783454 9 7 0 8.629789 0.828598 -1.738312 10 6 0 -1.498918 -0.196727 -0.124173 11 6 0 -0.868847 -1.561537 0.269911 12 6 0 -1.356857 0.807936 1.038781 13 6 0 -2.968061 -0.400400 -0.484617 14 6 0 -0.773311 -2.487961 -0.938971 15 6 0 0.484337 -1.383578 0.891255 16 6 0 -3.928508 -0.752142 0.455813 17 6 0 -3.410412 -0.241559 -1.794936 18 6 0 2.646538 -0.947040 1.074620 19 6 0 -5.262377 -0.941247 0.156321 20 6 0 -4.740101 -0.422372 -2.148875 21 6 0 -3.247924 2.435176 1.424814 22 6 0 2.385732 -1.203375 2.393211 23 6 0 -5.644075 -0.769089 -1.162298 24 6 0 3.940028 -0.573322 0.493293 25 6 0 -2.930766 3.596649 -0.276171 26 6 0 5.115890 -0.571127 1.249844 27 6 0 4.002980 -0.207949 -0.854846 28 6 0 6.321955 -0.210291 0.681418 29 6 0 5.204954 0.153714 -1.433387 30 6 0 6.373600 0.155450 -0.667371 31 6 0 7.618513 0.527057 -1.258888 32 1 0 -1.530342 -1.997879 1.019784 33 1 0 -0.309778 1.097453 1.110576 34 1 0 -1.677493 0.381437 1.984431 35 1 0 -0.088055 -2.064657 -1.668705 36 1 0 -1.750481 -2.615734 -1.401880 37 1 0 -0.402021 -3.464967 -0.634785 38 1 0 -1.000095 1.231851 -1.316851 39 1 0 -2.680051 0.024152 -2.544451 40 1 0 -5.973703 -1.208740 0.922039 41 1 0 -5.077585 -0.298361 -3.166823 42 1 0 -3.619606 1.987758 2.331473 43 1 0 3.059520 -1.180718 3.232076 44 1 0 -3.047981 4.353595 -1.033134 45 1 0 5.093749 -0.861520 2.290902 46 1 0 3.092465 -0.211782 -1.435461 47 1 0 7.227148 -0.212556 1.271142 48 1 0 5.247018 0.436440 -2.475338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946638 3.356959 6.048022 2.974991 0.000000 6 N 2.557928 5.325647 8.661510 3.073112 4.828725 7 N 5.862497 4.479447 6.298308 2.843794 1.349808 8 N 7.011584 4.491310 5.888898 4.798317 2.184344 9 N 9.333277 12.789758 15.664031 9.440772 11.138208 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550795 2.878358 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172329 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202575 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235068 9.913312 4.311661 5.633634 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788294 3.378340 5.783897 4.210954 1.340288 22 C 1.712068 5.980094 10.094281 5.038307 5.775315 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055691 5.099748 6.617429 25 C 6.978963 4.982157 6.172248 4.057858 2.082776 26 C 4.700954 8.689040 12.358841 6.455214 7.721186 27 C 4.959417 8.021445 10.977110 4.825107 6.741535 28 C 6.071266 9.956274 13.448884 7.373215 8.757749 29 C 6.274978 9.377431 12.186065 5.991769 7.904537 30 C 6.752637 10.270810 13.375268 7.178698 8.844296 31 C 8.176438 11.657220 14.625893 8.403744 10.092632 32 H 2.792563 2.406220 6.044667 3.293906 4.038597 33 H 3.253366 3.868232 7.398989 2.520278 2.072735 34 H 3.180032 2.291220 6.433110 3.337617 2.055085 35 H 4.377381 4.998424 6.936521 2.492931 5.170397 36 H 4.823344 4.006359 5.443766 3.066995 5.113609 37 H 3.908458 4.700930 7.049416 3.819856 5.900684 38 H 5.137433 4.527601 6.320610 0.971575 2.519911 39 H 6.387580 4.477586 4.487982 2.324396 3.905701 40 H 6.925843 2.574770 2.601553 5.816207 4.980012 41 H 8.292878 5.180893 2.586984 4.748930 5.424793 42 H 5.645774 2.961071 5.841407 4.859874 2.124632 43 H 2.445003 6.781909 11.049840 6.068066 6.570672 44 H 7.934122 5.977127 6.585546 4.657650 3.120195 45 H 4.433387 8.663255 12.603472 6.945432 7.931046 46 H 4.880078 7.400426 10.050716 3.911957 6.109764 47 H 6.772714 10.812575 14.442371 8.405238 9.648417 48 H 7.094057 9.852389 12.296664 6.157982 8.238323 6 7 8 9 10 6 N 0.000000 7 N 5.178785 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584627 10.834668 12.915981 0.000000 10 C 3.194206 2.957285 4.400517 10.307640 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547397 2.418461 3.593634 10.365605 1.543370 13 C 4.628593 3.288607 4.147157 11.729975 1.526363 14 C 2.979506 5.373905 6.881708 10.002840 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074241 4.236192 12.846157 2.558862 17 C 5.429852 3.619118 4.531084 12.087799 2.539147 18 C 1.374995 6.038764 7.785613 6.845785 4.380055 19 C 6.819448 4.964593 4.700312 14.132030 3.846636 20 C 6.765005 4.586854 4.969386 13.434562 3.828263 21 C 6.053838 2.197193 1.319030 12.396230 3.519275 22 C 2.308005 6.442333 7.885301 7.758006 4.737200 23 C 7.341408 5.155269 5.028914 14.374546 4.311337 24 C 2.445362 6.791873 8.700608 5.379526 5.486823 25 C 6.483724 1.320611 1.351415 11.976911 4.057462 26 C 3.731033 7.945966 9.762490 4.820352 6.766371 27 C 2.813730 6.650161 8.743805 4.823101 5.550216 28 C 4.860382 8.826934 10.732093 3.501497 7.862266 29 C 4.194769 7.676653 9.811317 3.503990 6.839499 30 C 5.050894 8.710806 10.759158 2.586587 7.899091 31 C 6.443941 9.855410 11.928186 1.159075 9.216235 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977116 2.711326 4.198532 9.386390 2.147920 34 H 3.942463 3.294437 3.912067 10.968082 2.193712 35 H 2.716933 5.306392 7.078376 9.185673 2.804510 36 H 4.009534 5.447978 6.769330 10.941966 2.747256 37 H 3.226819 6.382292 7.832656 10.061117 3.485011 38 H 3.768407 2.024625 4.126308 9.647533 1.926691 39 H 5.185097 3.571826 4.909209 11.367035 2.702149 40 H 7.561202 5.763775 5.176214 14.982997 4.705574 41 H 7.497357 5.199554 5.614901 13.827610 4.698394 42 H 6.355820 3.221359 2.146397 12.959726 3.911456 43 H 3.346880 7.271250 8.608515 7.731107 5.745608 44 H 7.216737 2.096394 2.142592 12.218560 4.891956 45 H 4.091826 8.317172 9.969892 5.620911 7.052503 46 H 2.428336 5.933350 8.087955 5.642346 4.774987 47 H 5.825004 9.759147 11.597103 3.479686 8.836933 48 H 4.821953 7.846523 10.046347 3.484270 7.171926 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861833 4.479009 17 C 3.530650 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371314 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704767 4.808446 2.431123 4.633135 6.120545 21 C 4.792444 2.524494 3.429977 5.995704 5.366315 22 C 3.902430 4.459464 6.131049 4.767929 2.429741 23 C 5.047970 5.070700 2.785001 5.169983 6.492466 24 C 4.914443 5.501129 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144774 6.621390 8.269690 6.568703 4.715924 27 C 5.179959 5.774573 6.983519 5.293250 4.100222 28 C 7.328222 7.754266 9.364838 7.626025 5.958055 29 C 6.537153 7.042512 8.246538 6.554583 5.481920 30 C 7.501972 7.943340 9.359969 7.624942 6.283418 31 C 8.873259 9.269058 10.655291 8.922746 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419913 2.688819 3.745827 3.730916 39 H 3.703445 3.899322 2.122760 3.538917 4.878436 40 H 5.158419 5.039432 3.415549 5.669553 6.460480 41 H 5.578551 5.723182 3.413903 5.318312 6.969984 42 H 4.941073 2.860607 3.749423 6.231313 5.502953 43 H 4.934725 5.316923 7.124215 5.813529 3.485995 44 H 6.437028 4.441220 4.786201 7.210401 7.006832 45 H 6.334586 6.779765 8.538673 6.892009 4.845434 46 H 4.519084 5.192125 6.137562 4.513504 3.686332 47 H 8.268455 8.647574 10.346994 8.606360 6.854276 48 H 6.995148 7.489873 8.494162 6.867089 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190239 6.804903 4.131262 4.812840 22 C 6.620177 7.215327 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870657 7.705520 1.466535 9.215920 9.074606 25 C 4.521424 4.155545 7.319567 5.120152 4.788867 26 C 9.080990 9.059643 2.503940 10.442280 10.426599 27 C 8.057449 7.472837 2.471646 9.349173 8.840925 28 C 10.267254 10.042524 3.769098 11.619242 11.420360 29 C 9.370687 8.632004 3.747967 10.643831 9.987388 30 C 10.402822 9.856770 4.259227 11.716535 11.226891 31 C 11.743519 11.068664 5.686718 13.041322 12.426940 32 H 2.760639 3.813394 4.307388 3.973680 4.777570 33 H 4.116421 4.455209 3.594586 5.440141 5.706282 34 H 2.947668 4.204135 4.614092 4.235903 5.206717 35 H 4.580977 3.791791 4.031489 5.600570 4.956732 36 H 3.415816 2.923451 5.315202 4.191099 3.782415 37 H 4.580931 4.559246 4.307637 5.533360 5.510788 38 H 3.956535 2.865159 4.874897 5.005960 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694770 7.032587 4.001131 5.209391 43 H 7.531524 8.246993 2.209022 8.875336 9.505988 44 H 5.390811 4.671952 8.060205 5.861203 5.188257 45 H 9.207640 9.455114 2.734136 10.574127 10.798569 46 H 7.291294 6.512874 2.653293 8.536350 7.867808 47 H 11.198419 11.070653 4.643283 12.560337 12.448116 48 H 9.705392 8.710552 4.612886 10.921128 10.029291 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847640 2.534264 9.728018 0.000000 25 C 2.083977 7.644016 5.216027 8.073943 0.000000 26 C 8.889424 3.026680 11.028801 1.398222 9.189546 27 C 8.047271 3.762478 9.668251 1.398191 7.930112 28 C 9.956592 4.405713 12.120125 2.416766 10.051002 29 C 9.210078 4.942930 10.891578 2.416757 8.909708 30 C 10.106835 5.207366 12.063343 2.792941 9.928048 31 C 11.354410 6.611673 13.326123 4.220453 11.030659 32 H 4.771385 4.225301 4.816036 5.677280 5.910959 33 H 3.243601 3.768917 6.091359 4.607970 3.877967 34 H 2.645235 4.380471 5.192243 5.889958 4.125361 35 H 6.308972 4.833279 5.727504 4.808718 6.486182 36 H 5.978647 5.788414 4.315966 6.336010 6.422927 37 H 6.866789 4.696288 5.918205 5.337374 7.509299 38 H 3.743989 5.581998 5.059071 5.562381 3.225334 39 H 4.678737 7.179797 3.365266 7.308236 4.239185 40 H 4.578294 8.487904 2.155553 9.943321 5.812653 41 H 5.648275 9.350622 2.135559 9.735985 5.304320 42 H 1.077201 6.800826 4.889286 8.190611 3.140515 43 H 7.491645 1.076197 9.758715 2.940265 8.427014 44 H 3.124390 8.493821 5.744412 8.685434 1.076893 45 H 9.011206 2.731427 11.279805 2.155349 9.531946 46 H 7.442318 4.017643 8.758558 2.137561 7.219932 47 H 10.805611 5.067551 13.111054 3.397110 10.958442 48 H 9.558774 5.880367 11.035998 3.397147 9.038772 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110298 8.060306 7.484091 8.363948 33 H 5.678154 4.915979 6.773054 6.146110 6.979686 34 H 6.899061 6.377825 8.126448 7.687744 8.479577 35 H 6.150578 4.565775 7.074602 5.743909 6.905399 36 H 7.639314 6.260910 8.677011 7.486582 8.615084 37 H 6.509491 5.482757 7.585325 6.720921 7.682286 38 H 6.873421 5.226589 7.725624 6.299094 7.480096 39 H 8.690669 6.897213 9.565423 7.963954 9.247123 40 H 11.112744 10.182981 12.338477 11.505072 12.523703 41 H 11.112528 9.370704 12.031885 10.437422 11.729572 42 H 9.166608 8.548543 10.314492 9.767843 10.593139 43 H 2.920531 4.305733 4.253360 5.305671 5.289060 44 H 9.803758 8.399734 10.562408 9.268773 10.321066 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328528 0.000000 34 H 9.846626 2.571642 1.773962 0.000000 35 H 8.141015 3.051660 4.215745 4.674943 0.000000 36 H 9.883099 2.508917 4.709121 4.522772 1.771593 37 H 8.980798 2.482550 4.885741 4.825137 1.768737 38 H 8.647572 4.021465 2.527252 3.475706 3.438398 39 H 10.390670 4.256080 4.486580 4.652263 3.442165 40 H 13.875077 4.513951 6.118342 4.702633 6.487326 41 H 12.865164 5.744474 6.555641 6.209523 5.500870 42 H 11.887795 4.687308 3.638433 2.544113 6.700399 43 H 6.623418 5.160312 4.587264 5.141618 5.891200 44 H 11.334349 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840003 5.867611 6.891196 6.631525 46 H 4.589354 5.530707 4.446534 5.899158 3.688259 47 H 2.664816 8.941152 7.651612 8.952890 8.098468 48 H 2.666825 8.004648 6.646330 8.236590 5.947196 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023006 4.583688 2.405784 0.000000 40 H 5.021536 6.209500 5.975440 4.938088 0.000000 41 H 4.422087 6.188659 4.731795 2.497905 4.283761 42 H 6.214796 6.991692 4.554503 5.339770 4.212585 43 H 6.831467 5.670333 6.556958 8.231808 9.323957 44 H 7.098663 8.263758 3.744279 4.600383 6.581954 45 H 7.972290 6.748413 7.384647 9.197665 11.157188 46 H 5.406870 4.841046 4.341335 5.882811 9.420569 47 H 9.670478 8.509698 8.744801 10.619199 13.242988 48 H 7.709285 7.107759 6.403216 7.938084 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.389271 7.447218 0.000000 44 H 5.505690 4.152652 9.280205 0.000000 45 H 11.556814 9.167475 2.264020 10.224207 0.000000 46 H 8.351936 8.004978 4.767161 7.662220 4.279378 47 H 13.080878 11.118353 4.706562 11.477705 2.452031 48 H 10.373790 10.204364 6.322572 9.286068 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339987284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941627701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3017 1911. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3046 369. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003398 -0.000002030 2 9 0.000000115 -0.000003731 -0.000001498 3 9 0.000000465 -0.000000400 -0.000001878 4 8 -0.000000015 0.000001446 0.000000470 5 7 -0.000000826 -0.000001934 0.000002765 6 7 0.000000297 0.000000217 -0.000001170 7 7 -0.000000916 -0.000000240 0.000003700 8 7 -0.000001297 -0.000002485 0.000004595 9 7 -0.000000169 0.000005524 0.000002207 10 6 0.000000049 -0.000000384 -0.000000251 11 6 0.000000500 -0.000000681 -0.000002100 12 6 -0.000000430 -0.000001969 0.000001141 13 6 0.000000167 -0.000000375 -0.000000711 14 6 0.000000945 0.000001043 -0.000003410 15 6 0.000000360 -0.000001083 -0.000001730 16 6 0.000000154 -0.000002052 -0.000001281 17 6 0.000000228 0.000001299 -0.000000539 18 6 0.000000194 -0.000000562 -0.000000920 19 6 0.000000287 -0.000002106 -0.000001720 20 6 0.000000312 0.000001315 -0.000000917 21 6 -0.000001114 -0.000003100 0.000003225 22 6 0.000000136 -0.000002510 -0.000001273 23 6 0.000000356 -0.000000398 -0.000001492 24 6 0.000000103 0.000000721 -0.000000266 25 6 -0.000001399 -0.000000639 0.000004986 26 6 0.000000074 0.000000096 -0.000000133 27 6 0.000000145 0.000002631 0.000000263 28 6 -0.000000025 0.000001336 0.000000446 29 6 0.000000101 0.000003861 0.000000940 30 6 -0.000000045 0.000003209 0.000001044 31 6 -0.000000139 0.000004486 0.000001696 32 1 0.000000576 -0.000001982 -0.000002811 33 1 -0.000000545 -0.000001667 0.000001659 34 1 -0.000000386 -0.000003384 0.000000521 35 1 0.000000875 0.000002310 -0.000002758 36 1 0.000001038 0.000001337 -0.000003700 37 1 0.000001267 0.000000743 -0.000004751 38 1 -0.000000348 0.000001508 0.000001778 39 1 0.000000219 0.000002618 -0.000000092 40 1 0.000000302 -0.000003438 -0.000002160 41 1 0.000000393 0.000002629 -0.000000783 42 1 -0.000000991 -0.000004577 0.000002587 43 1 0.000000062 -0.000003443 -0.000001177 44 1 -0.000001477 0.000000331 0.000005964 45 1 0.000000028 -0.000001381 -0.000000510 46 1 0.000000176 0.000003104 0.000000169 47 1 -0.000000112 0.000000818 0.000000595 48 1 0.000000058 0.000005334 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 1.41D-11 DEPred=-4.39D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00141 0.00225 0.00372 0.00441 0.00593 Eigenvalues --- 0.00806 0.00917 0.01111 0.01522 0.01587 Eigenvalues --- 0.01835 0.01875 0.01956 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02236 Eigenvalues --- 0.02246 0.02247 0.02255 0.02281 0.02295 Eigenvalues --- 0.02309 0.02314 0.02319 0.02332 0.02457 Eigenvalues --- 0.02550 0.02659 0.03138 0.03390 0.04087 Eigenvalues --- 0.04854 0.05107 0.05175 0.05512 0.05665 Eigenvalues --- 0.05777 0.05917 0.06160 0.06554 0.07216 Eigenvalues --- 0.07519 0.07891 0.08377 0.09329 0.12749 Eigenvalues --- 0.14756 0.15504 0.15750 0.15942 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16018 Eigenvalues --- 0.16035 0.16115 0.16153 0.16945 0.17664 Eigenvalues --- 0.18270 0.18945 0.21271 0.21939 0.22275 Eigenvalues --- 0.22459 0.23127 0.23242 0.23884 0.23985 Eigenvalues --- 0.24590 0.24734 0.24867 0.25004 0.25171 Eigenvalues --- 0.25300 0.25745 0.26565 0.26754 0.27662 Eigenvalues --- 0.28609 0.29516 0.30047 0.31150 0.32053 Eigenvalues --- 0.32863 0.33416 0.33468 0.34856 0.34941 Eigenvalues --- 0.34999 0.35025 0.35322 0.35461 0.35905 Eigenvalues --- 0.35933 0.35969 0.36026 0.36067 0.36120 Eigenvalues --- 0.36197 0.36278 0.36490 0.36573 0.36793 Eigenvalues --- 0.37974 0.40037 0.41627 0.42792 0.42944 Eigenvalues --- 0.43696 0.44349 0.45310 0.46172 0.46940 Eigenvalues --- 0.47206 0.47419 0.47752 0.48112 0.48336 Eigenvalues --- 0.48898 0.49545 0.50129 0.52737 0.53628 Eigenvalues --- 0.54079 0.54792 0.56382 0.58710 0.60989 Eigenvalues --- 0.65561 0.68630 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.30388979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40533381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 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1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 -0.00000 0.00000 -0.00002 -0.00002 1.85591 D64 -1.27465 -0.00000 0.00000 -0.00002 -0.00002 -1.27467 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3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13536 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03074 -0.00000 0.00000 -0.00006 -0.00006 -3.03080 D90 0.11124 -0.00000 0.00000 -0.00006 -0.00006 0.11118 D91 0.11735 -0.00000 0.00000 -0.00006 -0.00006 0.11728 D92 -3.02385 -0.00000 0.00000 -0.00007 -0.00007 -3.02392 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.438841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597310 2.605475 2 9 0 -3.552195 -0.914108 1.745979 3 9 0 -6.931268 -0.946171 -1.482601 4 8 0 -0.781813 0.289187 -1.229417 5 7 0 -2.155341 1.985557 0.792045 6 7 0 1.555550 -1.055259 0.244777 7 7 0 -1.943819 2.720327 -0.320319 8 7 0 -3.759631 3.467967 0.783483 9 7 0 8.629812 0.828532 -1.738329 10 6 0 -1.498922 -0.196716 -0.124166 11 6 0 -0.868842 -1.561526 0.269905 12 6 0 -1.356874 0.807934 1.038800 13 6 0 -2.968062 -0.400395 -0.484618 14 6 0 -0.773303 -2.487937 -0.938987 15 6 0 0.484342 -1.383565 0.891249 16 6 0 -3.928508 -0.752161 0.455803 17 6 0 -3.410411 -0.241533 -1.794935 18 6 0 2.646543 -0.947027 1.074615 19 6 0 -5.262376 -0.941270 0.156304 20 6 0 -4.740097 -0.422349 -2.148881 21 6 0 -3.247957 2.435156 1.424834 22 6 0 2.385733 -1.203351 2.393207 23 6 0 -5.644071 -0.769091 -1.162313 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930789 3.596655 -0.276131 26 6 0 5.115885 -0.571053 1.249858 27 6 0 4.003006 -0.208034 -0.854875 28 6 0 6.321954 -0.210234 0.681430 29 6 0 5.204983 0.153612 -1.433419 30 6 0 6.373616 0.155418 -0.667383 31 6 0 7.618533 0.527007 -1.258902 32 1 0 -1.530333 -1.997880 1.019775 33 1 0 -0.309798 1.097457 1.110607 34 1 0 -1.677515 0.381424 1.984443 35 1 0 -0.088052 -2.064622 -1.668719 36 1 0 -1.750473 -2.615713 -1.401895 37 1 0 -0.402004 -3.464943 -0.634812 38 1 0 -1.000096 1.231881 -1.316820 39 1 0 -2.680050 0.024198 -2.544444 40 1 0 -5.973700 -1.208784 0.922015 41 1 0 -5.077581 -0.298321 -3.166827 42 1 0 -3.619646 1.987724 2.331483 43 1 0 3.059520 -1.180693 3.232074 44 1 0 -3.048001 4.353611 -1.033085 45 1 0 5.093731 -0.861372 2.290936 46 1 0 3.092501 -0.211920 -1.435506 47 1 0 7.227136 -0.212442 1.271170 48 1 0 5.247060 0.436270 -2.475388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534366 4.239801 6.277421 0.000000 5 N 4.946619 3.356970 6.048018 2.974989 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828745 7 N 5.862474 4.479462 6.298314 2.843793 1.349808 8 N 7.011567 4.491327 5.888891 4.798313 2.184344 9 N 9.333278 12.789781 15.664042 9.440793 11.138269 10 C 3.794061 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340580 2.383417 3.809134 12 C 3.550776 2.878362 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952965 4.172316 6.371271 2.792283 4.991859 15 C 1.745331 4.152660 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579332 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235075 9.913315 4.311660 5.633647 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596523 21 C 5.788279 3.378353 5.783886 4.210950 1.340288 22 C 1.712068 5.980096 10.094283 5.038296 5.775310 23 C 7.453291 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603874 11.055696 5.099753 6.617456 25 C 6.978941 4.982174 6.172250 4.057856 2.082777 26 C 4.700953 8.689040 12.358840 6.455203 7.721176 27 C 4.959420 8.021474 10.977123 4.825142 6.741618 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377460 12.186080 5.991805 7.904624 30 C 6.752638 10.270829 13.375277 7.178715 8.844345 31 C 8.176439 11.657242 14.625902 8.403763 10.092689 32 H 2.792563 2.406213 6.044674 3.293906 4.038597 33 H 3.253338 3.868233 7.398987 2.520279 2.072735 34 H 3.180021 2.291221 6.433104 3.337617 2.055085 35 H 4.377389 4.998412 6.936511 2.492931 5.170396 36 H 4.823350 4.006341 5.443760 3.067001 5.113606 37 H 3.908474 4.700917 7.049415 3.819857 5.900683 38 H 5.137410 4.527606 6.320617 0.971575 2.519907 39 H 6.387575 4.477586 4.487982 2.324396 3.905689 40 H 6.925842 2.574770 2.601554 5.816208 4.980018 41 H 8.292878 5.180893 2.586984 4.748931 5.424782 42 H 5.645766 2.961080 5.841388 4.859870 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570666 44 H 7.934099 5.977145 6.585553 4.657649 3.120196 45 H 4.433386 8.663244 12.603467 6.945408 7.930997 46 H 4.880083 7.400466 10.050736 3.912018 6.109888 47 H 6.772712 10.812573 14.442369 8.405226 9.648400 48 H 7.094059 9.852428 12.296684 6.158034 8.238443 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834727 12.916054 0.000000 10 C 3.194215 2.957288 4.400516 10.307663 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547418 2.418461 3.593634 10.365654 1.543369 13 C 4.628599 3.288613 4.147154 11.729994 1.526363 14 C 2.979500 5.373907 6.881705 10.002824 2.537745 15 C 1.293521 4.919938 6.446727 8.840630 2.524482 16 C 5.496480 4.074252 4.236199 12.846176 2.558862 17 C 5.429856 3.619116 4.531069 12.087813 2.539147 18 C 1.374995 6.038770 7.785627 6.845786 4.380059 19 C 6.819452 4.964603 4.700316 14.132046 3.846636 20 C 6.765009 4.586854 4.969370 13.434573 3.828264 21 C 6.053859 2.197193 1.319030 12.396300 3.519272 22 C 2.308005 6.442320 7.885298 7.758007 4.737196 23 C 7.341412 5.155275 5.028907 14.374559 4.311337 24 C 2.445362 6.791893 8.700637 5.379526 5.486833 25 C 6.483740 1.320611 1.351415 11.976979 4.057463 26 C 3.731036 7.945945 9.762477 4.820352 6.766368 27 C 2.813728 6.650246 8.743897 4.823101 5.550249 28 C 4.860385 8.826929 10.732098 3.501497 7.862268 29 C 4.194768 7.676743 9.811417 3.503990 6.839533 30 C 5.050895 8.710852 10.759214 2.586587 7.899110 31 C 6.443942 9.855464 11.928252 1.159075 9.216256 32 H 3.318407 4.922225 5.907714 10.900656 2.133958 33 H 2.977142 2.711324 4.198532 9.386447 2.147920 34 H 3.942487 3.294437 3.912067 10.968133 2.193712 35 H 2.716929 5.306391 7.078370 9.185660 2.804509 36 H 4.009530 5.447982 6.769324 10.941953 2.747255 37 H 3.226805 6.382293 7.832654 10.061084 3.485010 38 H 3.768411 2.024624 4.126305 9.647564 1.926692 39 H 5.185102 3.571817 4.909189 11.367047 2.702150 40 H 7.561206 5.763788 5.176224 14.983013 4.705573 41 H 7.497361 5.199549 5.614879 13.827618 4.698395 42 H 6.355843 3.221359 2.146397 12.959797 3.911453 43 H 3.346879 7.271235 8.608511 7.731109 5.745602 44 H 7.216750 2.096394 2.142592 12.218628 4.891958 45 H 4.091832 8.317110 9.969835 5.620910 7.052486 46 H 2.428331 5.933484 8.088089 5.642346 4.775040 47 H 5.825007 9.759117 11.597081 3.479686 8.836927 48 H 4.821950 7.846654 10.046487 3.484271 7.171972 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861823 4.479010 17 C 3.530654 3.653553 1.392063 3.568378 4.867127 18 C 3.658291 4.371329 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704771 4.808441 2.431123 4.633137 6.120547 21 C 4.792444 2.524494 3.429971 5.995700 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070696 2.785001 5.169979 6.492468 24 C 4.914443 5.501155 6.979113 5.285142 3.571651 25 C 5.581811 3.461678 4.002657 6.489714 6.150486 26 C 6.144778 6.621386 8.269687 6.568715 4.715926 27 C 5.179958 5.774643 6.983544 5.293218 4.100221 28 C 7.328225 7.754274 9.364840 7.626031 5.958056 29 C 6.537152 7.042583 8.246564 6.554552 5.481920 30 C 7.501973 7.943382 9.359983 7.624929 6.283419 31 C 8.873260 9.269104 10.655308 8.922732 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155806 2.614239 34 H 2.714525 1.085801 2.893617 4.194911 2.997313 35 H 2.149651 4.146341 3.530752 1.086864 2.710149 36 H 2.164139 4.222945 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419911 2.688824 3.745830 3.730909 39 H 3.703452 3.899317 2.122760 3.538926 4.878438 40 H 5.158416 5.039432 3.415549 5.669541 6.460481 41 H 5.578557 5.723177 3.413903 5.318317 6.969987 42 H 4.941073 2.860607 3.749413 6.231307 5.502961 43 H 4.934724 5.316919 7.124213 5.813533 3.485995 44 H 6.437030 4.441220 4.786206 7.210401 7.006831 45 H 6.334592 6.779730 8.538660 6.892039 4.845439 46 H 4.519082 5.192228 6.137600 4.513449 3.686330 47 H 8.268459 8.647565 10.346989 8.606375 6.854278 48 H 6.995146 7.489966 8.494198 6.867043 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190223 6.804920 4.131260 4.812822 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705525 1.466535 9.215928 9.074610 25 C 4.521435 4.155537 7.319575 5.120163 4.788860 26 C 9.080989 9.059639 2.503940 10.442280 10.426597 27 C 8.057473 7.472856 2.471646 9.349193 8.840941 28 C 10.267257 10.042523 3.769098 11.619245 11.420360 29 C 9.370712 8.632024 3.747967 10.643852 9.987404 30 C 10.402837 9.856781 4.259227 11.716548 11.226900 31 C 11.743537 11.068676 5.686719 13.041337 12.426950 32 H 2.760639 3.813403 4.307388 3.973682 4.777579 33 H 4.116421 4.455206 3.594602 5.440141 5.706279 34 H 2.947665 4.204129 4.614113 4.235899 5.206710 35 H 4.580966 3.791788 4.031489 5.600558 4.956727 36 H 3.415802 2.923457 5.315201 4.191086 3.782418 37 H 4.580923 4.559251 4.307631 5.533353 5.510793 38 H 3.956541 2.865163 4.874892 5.005968 4.173298 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334748 4.694751 7.032610 4.001122 5.209369 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390824 4.671948 8.060210 5.861217 5.188254 45 H 9.207630 9.455103 2.734137 10.574119 10.798560 46 H 7.291329 6.512904 2.653294 8.536379 7.867832 47 H 11.198416 11.070648 4.643283 12.560335 12.448111 48 H 9.705426 8.710581 4.612886 10.921156 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764651 8.792500 0.000000 24 C 7.847672 2.534265 9.728023 0.000000 25 C 2.083976 7.644006 5.216029 8.073966 0.000000 26 C 8.889418 3.026678 11.028800 1.398222 9.189526 27 C 8.047359 3.762482 9.668267 1.398191 7.930202 28 C 9.956602 4.405712 12.120126 2.416767 10.050998 29 C 9.210171 4.942933 10.891595 2.416757 8.909806 30 C 10.106891 5.207368 12.063352 2.792942 9.928098 31 C 11.354474 6.611675 13.326134 4.220453 11.030719 32 H 4.771385 4.225300 4.816043 5.677279 5.910962 33 H 3.243602 3.768909 6.091357 4.608001 3.877967 34 H 2.645235 4.380477 5.192237 5.889988 4.125362 35 H 6.308968 4.833284 5.727495 4.808714 6.486178 36 H 5.978639 5.788416 4.315960 6.336006 6.422928 37 H 6.866787 4.696294 5.918204 5.337359 7.509299 38 H 3.743984 5.581980 5.059078 5.562386 3.225332 39 H 4.678718 7.179793 3.365266 7.308240 4.239170 40 H 4.578297 8.487907 2.155553 9.943329 5.812668 41 H 5.648254 9.350621 2.135559 9.735988 5.304308 42 H 1.077201 6.800834 4.889267 8.190648 3.140515 43 H 7.491645 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493808 5.744419 8.685454 1.076893 45 H 9.011159 2.731422 11.279798 2.155350 9.531881 46 H 7.442443 4.017649 8.758582 2.137561 7.220070 47 H 10.805598 5.067549 13.111051 3.397111 10.958412 48 H 9.558901 5.880371 11.036022 3.397147 9.038914 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110294 8.060307 7.484087 8.363947 33 H 5.678147 4.916066 6.773063 6.146196 6.979736 34 H 6.899065 6.377892 8.126463 7.687812 8.479621 35 H 6.150593 4.565743 7.074611 5.743879 6.905389 36 H 7.639325 6.260884 8.677018 7.486556 8.615074 37 H 6.509507 5.482700 7.585330 6.720865 7.682260 38 H 6.873400 5.226640 7.725614 6.299148 7.480118 39 H 8.690664 6.897231 9.565421 7.963973 9.247132 40 H 11.112744 10.183001 12.338480 11.505093 12.523716 41 H 11.112525 9.370716 12.031883 10.437436 11.729578 42 H 9.166610 8.548629 10.314509 9.767934 10.593197 43 H 2.920527 4.305738 4.253357 5.305677 5.289063 44 H 9.803732 8.399824 10.562400 9.268873 10.321116 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294481 3.328523 0.000000 34 H 9.846674 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215752 4.674946 0.000000 36 H 9.883087 2.508916 4.709123 4.522768 1.771593 37 H 8.980767 2.482551 4.885743 4.825139 1.768737 38 H 8.647599 4.021465 2.527248 3.475704 3.438399 39 H 10.390680 4.256090 4.486577 4.652258 3.442168 40 H 13.875092 4.513950 6.118341 4.702630 6.487312 41 H 12.865172 5.744484 6.555638 6.209516 5.500868 42 H 11.887861 4.687307 3.638435 2.544113 6.700394 43 H 6.623421 5.160311 4.587254 5.141623 5.891206 44 H 11.334409 6.845362 4.764001 5.173198 7.096410 45 H 4.572043 6.840009 5.867565 6.891172 6.631557 46 H 4.589354 5.530700 4.446661 5.899251 3.688198 47 H 2.664816 8.941154 7.651600 8.952890 8.098486 48 H 2.666825 8.004642 6.646442 8.236676 5.947149 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023022 4.583699 2.405785 0.000000 40 H 5.021519 6.209490 5.975448 4.938089 0.000000 41 H 4.422096 6.188668 4.731800 2.497906 4.283761 42 H 6.214784 6.991688 4.554499 5.339751 4.212580 43 H 6.831470 5.670340 6.556938 8.231803 9.323960 44 H 7.098666 8.263759 3.744278 4.600370 6.581973 45 H 7.972317 6.748459 7.384602 9.197652 11.157181 46 H 5.406824 4.840955 4.341427 5.882842 9.420597 47 H 9.670493 8.509719 8.744775 10.619191 13.242986 48 H 7.709244 7.107679 6.403298 7.938113 11.838666 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389270 7.447227 0.000000 44 H 5.505681 4.152651 9.280189 0.000000 45 H 11.556807 9.167439 2.264005 10.224136 0.000000 46 H 8.351956 8.005095 4.767170 7.662361 4.279379 47 H 13.080873 11.118348 4.706556 11.477668 2.452029 48 H 10.373809 10.204484 6.322580 9.286217 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330945476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932585915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003402 -0.000002117 2 9 0.000000082 -0.000003709 -0.000001558 3 9 0.000000528 -0.000000399 -0.000001816 4 8 0.000000032 0.000001369 0.000000528 5 7 -0.000000764 -0.000001659 0.000002638 6 7 0.000000478 0.000000239 -0.000001356 7 7 -0.000000940 -0.000000416 0.000003780 8 7 -0.000001400 -0.000002433 0.000004631 9 7 -0.000000071 0.000005631 0.000002149 10 6 -0.000000001 -0.000000362 -0.000000378 11 6 0.000000485 -0.000000724 -0.000002139 12 6 -0.000000371 -0.000001845 0.000001133 13 6 0.000000259 -0.000000351 -0.000000740 14 6 0.000000946 0.000001035 -0.000003398 15 6 0.000000129 -0.000001151 -0.000001462 16 6 0.000000014 -0.000002126 -0.000001216 17 6 0.000000260 0.000001268 -0.000000504 18 6 0.000000150 -0.000000587 -0.000000863 19 6 0.000000492 -0.000002083 -0.000001589 20 6 0.000000279 0.000001323 -0.000000887 21 6 -0.000001170 -0.000003119 0.000003333 22 6 0.000000215 -0.000002441 -0.000001313 23 6 0.000000228 -0.000000398 -0.000001653 24 6 0.000000142 0.000000724 -0.000000205 25 6 -0.000001320 -0.000000688 0.000005006 26 6 -0.000000060 0.000000023 -0.000000073 27 6 0.000000140 0.000002641 0.000000331 28 6 0.000000133 0.000001339 0.000000485 29 6 -0.000000019 0.000003921 0.000000798 30 6 -0.000000052 0.000003241 0.000001062 31 6 -0.000000177 0.000004346 0.000001758 32 1 0.000000568 -0.000001967 -0.000002867 33 1 -0.000000577 -0.000001662 0.000001692 34 1 -0.000000388 -0.000003419 0.000000515 35 1 0.000000886 0.000002305 -0.000002771 36 1 0.000001046 0.000001339 -0.000003693 37 1 0.000001277 0.000000747 -0.000004743 38 1 -0.000000439 0.000001496 0.000001738 39 1 0.000000212 0.000002616 -0.000000097 40 1 0.000000234 -0.000003428 -0.000002198 41 1 0.000000429 0.000002614 -0.000000793 42 1 -0.000000971 -0.000004589 0.000002596 43 1 0.000000021 -0.000003451 -0.000001198 44 1 -0.000001444 0.000000321 0.000005940 45 1 0.000000025 -0.000001411 -0.000000574 46 1 0.000000175 0.000003124 0.000000178 47 1 -0.000000112 0.000000804 0.000000577 48 1 0.000000072 0.000005354 0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000045 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 8.64D-12 DEPred=-1.44D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00155 0.00251 0.00368 0.00430 0.00590 Eigenvalues --- 0.00798 0.00911 0.01099 0.01532 0.01588 Eigenvalues --- 0.01837 0.01872 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02236 Eigenvalues --- 0.02245 0.02247 0.02255 0.02282 0.02296 Eigenvalues --- 0.02306 0.02314 0.02319 0.02332 0.02463 Eigenvalues --- 0.02551 0.02658 0.03136 0.03360 0.04086 Eigenvalues --- 0.04847 0.05035 0.05175 0.05513 0.05663 Eigenvalues --- 0.05778 0.05898 0.06176 0.06543 0.07221 Eigenvalues --- 0.07522 0.07884 0.08383 0.09313 0.12752 Eigenvalues --- 0.14756 0.15494 0.15764 0.15956 0.15995 Eigenvalues --- 0.15999 0.16003 0.16006 0.16015 0.16021 Eigenvalues --- 0.16033 0.16121 0.16159 0.16950 0.17669 Eigenvalues --- 0.18258 0.18958 0.21210 0.21960 0.22302 Eigenvalues --- 0.22482 0.23101 0.23255 0.23901 0.23989 Eigenvalues --- 0.24620 0.24736 0.24856 0.25004 0.25172 Eigenvalues --- 0.25302 0.25745 0.26591 0.26688 0.27689 Eigenvalues --- 0.28583 0.29618 0.30027 0.31128 0.32063 Eigenvalues --- 0.32898 0.33397 0.33467 0.34853 0.34942 Eigenvalues --- 0.34997 0.35030 0.35325 0.35432 0.35904 Eigenvalues --- 0.35933 0.35971 0.36027 0.36067 0.36118 Eigenvalues --- 0.36202 0.36291 0.36488 0.36571 0.36784 Eigenvalues --- 0.37994 0.40016 0.41620 0.42773 0.42944 Eigenvalues --- 0.43789 0.44360 0.45293 0.46168 0.46959 Eigenvalues --- 0.47209 0.47393 0.47748 0.48107 0.48336 Eigenvalues --- 0.48895 0.49538 0.50140 0.52724 0.53658 Eigenvalues --- 0.54097 0.54828 0.56353 0.58673 0.60964 Eigenvalues --- 0.65574 0.68708 1.29023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.52736762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54808996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86810 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01679 0.00000 0.00000 0.00001 0.00001 -1.01678 D11 1.05600 0.00000 0.00000 0.00001 0.00001 1.05600 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96172 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17877 0.00000 0.00000 0.00001 0.00001 -0.17876 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13150 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 -0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13927 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0.00000 1.26298 D48 -3.03221 -0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 -0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00002 0.00002 1.85594 D64 -1.27467 0.00000 0.00000 0.00002 0.00002 -1.27465 D65 -2.26969 0.00000 0.00000 0.00002 0.00002 -2.26967 D66 0.88291 0.00000 0.00000 0.00002 0.00002 0.88294 D67 -0.17567 0.00000 0.00000 0.00002 0.00002 -0.17564 D68 2.97694 0.00000 0.00000 0.00002 0.00002 2.97696 D69 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03080 0.00000 0.00000 0.00005 0.00005 -3.03075 D90 0.11118 0.00000 0.00000 0.00005 0.00005 0.11123 D91 0.11728 0.00000 0.00000 0.00005 0.00005 0.11734 D92 -3.02392 0.00000 0.00000 0.00005 0.00005 -3.02386 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.484208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597343 2.605475 2 9 0 -3.552191 -0.914068 1.745990 3 9 0 -6.931276 -0.946160 -1.482576 4 8 0 -0.781812 0.289156 -1.229436 5 7 0 -2.155315 1.985559 0.792019 6 7 0 1.555543 -1.055268 0.244782 7 7 0 -1.943802 2.720312 -0.320358 8 7 0 -3.759591 3.467984 0.783460 9 7 0 8.629788 0.828606 -1.738308 10 6 0 -1.498918 -0.196729 -0.124175 11 6 0 -0.868848 -1.561539 0.269908 12 6 0 -1.356854 0.807934 1.038778 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773313 -2.487963 -0.938975 15 6 0 0.484337 -1.383581 0.891253 16 6 0 -3.928508 -0.752140 0.455813 17 6 0 -3.410414 -0.241560 -1.794936 18 6 0 2.646537 -0.947042 1.074619 19 6 0 -5.262378 -0.941243 0.156322 20 6 0 -4.740103 -0.422371 -2.148874 21 6 0 -3.247917 2.435177 1.424818 22 6 0 2.385730 -1.203381 2.393209 23 6 0 -5.644076 -0.769086 -1.162296 24 6 0 3.940027 -0.573323 0.493292 25 6 0 -2.930763 3.596650 -0.276168 26 6 0 5.115886 -0.571115 1.249847 27 6 0 4.002982 -0.207960 -0.854849 28 6 0 6.321952 -0.210278 0.681423 29 6 0 5.204955 0.153705 -1.433389 30 6 0 6.373599 0.155453 -0.667369 31 6 0 7.618512 0.527062 -1.258884 32 1 0 -1.530343 -1.997881 1.019781 33 1 0 -0.309775 1.097450 1.110573 34 1 0 -1.677489 0.381435 1.984429 35 1 0 -0.088056 -2.064659 -1.668708 36 1 0 -1.750483 -2.615734 -1.401884 37 1 0 -0.402024 -3.464969 -0.634790 38 1 0 -1.000096 1.231849 -1.316854 39 1 0 -2.680053 0.024151 -2.544453 40 1 0 -5.973703 -1.208735 0.922041 41 1 0 -5.077588 -0.298361 -3.166822 42 1 0 -3.619597 1.987760 2.331478 43 1 0 3.059519 -1.180725 3.232075 44 1 0 -3.047979 4.353596 -1.033130 45 1 0 5.093744 -0.861499 2.290908 46 1 0 3.092468 -0.211801 -1.435467 47 1 0 7.227143 -0.212533 1.271150 48 1 0 5.247021 0.436423 -2.475342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534384 4.239801 6.277420 0.000000 5 N 4.946638 3.356957 6.048022 2.974992 0.000000 6 N 2.557928 5.325646 8.661510 3.073112 4.828722 7 N 5.862499 4.479444 6.298306 2.843794 1.349808 8 N 7.011583 4.491309 5.888903 4.798319 2.184344 9 N 9.333277 12.789755 15.664032 9.440771 11.138201 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550795 2.878357 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371277 2.792280 4.991860 15 C 1.745330 4.152658 7.798571 2.983036 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279062 17 C 6.194446 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235066 9.913311 4.311662 5.633630 19 C 6.509651 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788292 3.378339 5.783901 4.210956 1.340288 22 C 1.712068 5.980092 10.094280 5.038308 5.775313 23 C 7.453290 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603860 11.055691 5.099748 6.617424 25 C 6.978963 4.982155 6.172248 4.057860 2.082776 26 C 4.700954 8.689035 12.358840 6.455212 7.721176 27 C 4.959417 8.021445 10.977112 4.825110 6.741537 28 C 6.071266 9.956270 13.448884 7.373213 8.757738 29 C 6.274978 9.377430 12.186068 5.991772 7.904537 30 C 6.752637 10.270807 13.375269 7.178698 8.844291 31 C 8.176438 11.657218 14.625894 8.403744 10.092627 32 H 2.792562 2.406221 6.044666 3.293906 4.038596 33 H 3.253368 3.868231 7.398989 2.520278 2.072735 34 H 3.180030 2.291220 6.433111 3.337617 2.055085 35 H 4.377381 4.998425 6.936523 2.492931 5.170397 36 H 4.823344 4.006362 5.443768 3.066994 5.113609 37 H 3.908457 4.700932 7.049417 3.819856 5.900684 38 H 5.137436 4.527600 6.320608 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905703 40 H 6.925841 2.574770 2.601553 5.816207 4.980011 41 H 8.292878 5.180893 2.586984 4.748930 5.424794 42 H 5.645771 2.961071 5.841413 4.859876 2.124632 43 H 2.445003 6.781906 11.049839 6.068068 6.570671 44 H 7.934123 5.977125 6.585546 4.657652 3.120195 45 H 4.433387 8.663249 12.603470 6.945429 7.931032 46 H 4.880079 7.400428 10.050719 3.911963 6.109772 47 H 6.772713 10.812569 14.442370 8.405235 9.648403 48 H 7.094057 9.852390 12.296668 6.157986 8.238328 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000045 2.252669 0.000000 9 N 7.584627 10.834664 12.915972 0.000000 10 C 3.194205 2.957285 4.400519 10.307638 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547394 2.418461 3.593634 10.365599 1.543370 13 C 4.628593 3.288606 4.147160 11.729975 1.526363 14 C 2.979507 5.373905 6.881711 10.002843 2.537746 15 C 1.293521 4.919939 6.446722 8.840630 2.524482 16 C 5.496474 4.074239 4.236194 12.846155 2.558862 17 C 5.429852 3.619118 4.531089 12.087800 2.539147 18 C 1.374995 6.038763 7.785609 6.845785 4.380054 19 C 6.819448 4.964590 4.700315 14.132029 3.846636 20 C 6.765005 4.586854 4.969392 13.434563 3.828263 21 C 6.053835 2.197193 1.319030 12.396221 3.519276 22 C 2.308005 6.442334 7.885297 7.758006 4.737200 23 C 7.341408 5.155268 5.028918 14.374547 4.311337 24 C 2.445362 6.791871 8.700602 5.379526 5.486822 25 C 6.483723 1.320611 1.351415 11.976905 4.057463 26 C 3.731033 7.945958 9.762476 4.820352 6.766368 27 C 2.813730 6.650165 8.743807 4.823101 5.550217 28 C 4.860383 8.826926 10.732080 3.501497 7.862263 29 C 4.194769 7.676656 9.811318 3.503989 6.839500 30 C 5.050894 8.710803 10.759150 2.586587 7.899090 31 C 6.443941 9.855406 11.928178 1.159075 9.216234 32 H 3.318408 4.922222 5.907714 10.900658 2.133957 33 H 2.977112 2.711326 4.198532 9.386383 2.147920 34 H 3.942458 3.294437 3.912067 10.968075 2.193712 35 H 2.716934 5.306392 7.078379 9.185675 2.804511 36 H 4.009535 5.447978 6.769334 10.941969 2.747256 37 H 3.226821 6.382292 7.832658 10.061121 3.485011 38 H 3.768407 2.024626 4.126310 9.647532 1.926691 39 H 5.185098 3.571827 4.909215 11.367036 2.702149 40 H 7.561201 5.763772 5.176215 14.982995 4.705574 41 H 7.497358 5.199553 5.614909 13.827612 4.698394 42 H 6.355815 3.221359 2.146397 12.959716 3.911458 43 H 3.346880 7.271251 8.608512 7.731107 5.745608 44 H 7.216736 2.096394 2.142592 12.218555 4.891957 45 H 4.091827 8.317159 9.969873 5.620911 7.052499 46 H 2.428335 5.933362 8.087965 5.642346 4.774991 47 H 5.825005 9.759135 11.597084 3.479686 8.836929 48 H 4.821952 7.846531 10.046353 3.484270 7.171928 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479009 17 C 3.530649 3.653558 1.392063 3.568375 4.867125 18 C 3.658291 4.371311 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442786 4.872753 5.810380 20 C 4.704767 4.808446 2.431124 4.633136 6.120545 21 C 4.792445 2.524494 3.429980 5.995706 5.366314 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492466 24 C 4.914443 5.501124 6.979105 5.285150 3.571651 25 C 5.581810 3.461678 4.002655 6.489716 6.150486 26 C 6.144775 6.621381 8.269688 6.568707 4.715925 27 C 5.179959 5.774574 6.983520 5.293249 4.100222 28 C 7.328223 7.754258 9.364836 7.626029 5.958055 29 C 6.537153 7.042511 8.246539 6.554582 5.481920 30 C 7.501972 7.943335 9.359968 7.624944 6.283418 31 C 8.873260 9.269052 10.655291 8.922749 7.692211 32 H 1.090999 2.811237 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997300 35 H 2.149651 4.146339 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728849 38 H 3.215285 2.419914 2.688818 3.745827 3.730918 39 H 3.703445 3.899323 2.122760 3.538917 4.878436 40 H 5.158420 5.039432 3.415549 5.669555 6.460479 41 H 5.578551 5.723183 3.413903 5.318312 6.969984 42 H 4.941074 2.860607 3.749427 6.231315 5.502950 43 H 4.934725 5.316922 7.124215 5.813529 3.485995 44 H 6.437029 4.441220 4.786202 7.210402 7.006833 45 H 6.334587 6.779753 8.538669 6.892016 4.845435 46 H 4.519084 5.192130 6.137565 4.513500 3.686332 47 H 8.268456 8.647563 10.346990 8.606365 6.854277 48 H 6.995148 7.489875 8.494165 6.867086 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739340 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190244 6.804898 4.131265 4.812845 22 C 6.620175 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870656 7.705520 1.466535 9.215919 9.074607 25 C 4.521423 4.155547 7.319565 5.120151 4.788869 26 C 9.080987 9.059642 2.503940 10.442277 10.426599 27 C 8.057450 7.472839 2.471646 9.349174 8.840928 28 C 10.267251 10.042523 3.769098 11.619240 11.420360 29 C 9.370688 8.632007 3.747967 10.643832 9.987391 30 C 10.402820 9.856771 4.259227 11.716534 11.226893 31 C 11.743518 11.068665 5.686718 13.041321 12.426941 32 H 2.760638 3.813393 4.307388 3.973679 4.777569 33 H 4.116421 4.455209 3.594582 5.440141 5.706282 34 H 2.947668 4.204135 4.614087 4.235904 5.206718 35 H 4.580979 3.791792 4.031490 5.600572 4.956734 36 H 3.415818 2.923451 5.315203 4.191102 3.782415 37 H 4.580933 4.559245 4.307639 5.533362 5.510788 38 H 3.956534 2.865158 4.874898 5.005959 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694775 7.032581 4.001136 5.209397 43 H 7.531522 8.246993 2.209022 8.875335 9.505988 44 H 5.390809 4.671955 8.060204 5.861201 5.188259 45 H 9.207636 9.455112 2.734136 10.574123 10.798567 46 H 7.291297 6.512878 2.653293 8.536354 7.867812 47 H 11.198414 11.070652 4.643283 12.560334 12.448115 48 H 9.705394 8.710556 4.612886 10.921130 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792498 0.000000 24 C 7.847634 2.534264 9.728018 0.000000 25 C 2.083977 7.644015 5.216027 8.073940 0.000000 26 C 8.889410 3.026679 11.028800 1.398222 9.189535 27 C 8.047272 3.762479 9.668253 1.398191 7.930116 28 C 9.956579 4.405713 12.120123 2.416766 10.050991 29 C 9.210077 4.942931 10.891580 2.416757 8.909711 30 C 10.106828 5.207366 12.063343 2.792941 9.928043 31 C 11.354402 6.611673 13.326124 4.220453 11.030653 32 H 4.771386 4.225301 4.816035 5.677280 5.910959 33 H 3.243600 3.768916 6.091359 4.607964 3.877967 34 H 2.645235 4.380467 5.192244 5.889952 4.125361 35 H 6.308974 4.833280 5.727506 4.808720 6.486184 36 H 5.978650 5.788414 4.315968 6.336012 6.422929 37 H 6.866791 4.696289 5.918206 5.337377 7.509301 38 H 3.743991 5.582000 5.059069 5.562381 3.225336 39 H 4.678742 7.179798 3.365266 7.308237 4.239189 40 H 4.578296 8.487902 2.155553 9.943320 5.812651 41 H 5.648281 9.350622 2.135559 9.735986 5.304323 42 H 1.077201 6.800820 4.889292 8.190604 3.140516 43 H 7.491640 1.076197 9.758714 2.940265 8.427014 44 H 3.124390 8.493821 5.744412 8.685432 1.076893 45 H 9.011187 2.731426 11.279802 2.155349 9.531930 46 H 7.442326 4.017644 8.758561 2.137561 7.219944 47 H 10.805594 5.067551 13.111052 3.397110 10.958427 48 H 9.558778 5.880368 11.036002 3.397147 9.038780 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484091 8.363948 33 H 5.678143 4.915979 6.773044 6.146108 6.979680 34 H 6.899051 6.377823 8.126438 7.687742 8.479570 35 H 6.150582 4.565774 7.074606 5.743909 6.905401 36 H 7.639318 6.260909 8.677015 7.486582 8.615086 37 H 6.509499 5.482756 7.585333 6.720921 7.682290 38 H 6.873418 5.226594 7.725621 6.299098 7.480096 39 H 8.690669 6.897216 9.565423 7.963957 9.247124 40 H 11.112741 10.182982 12.338474 11.505073 12.523701 41 H 11.112528 9.370707 12.031885 10.437426 11.729574 42 H 9.166594 8.548542 10.314478 9.767841 10.593130 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803748 8.399740 10.562398 9.268777 10.321062 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294420 3.328528 0.000000 34 H 9.846620 2.571642 1.773962 0.000000 35 H 8.141018 3.051660 4.215744 4.674943 0.000000 36 H 9.883101 2.508917 4.709120 4.522772 1.771593 37 H 8.980802 2.482550 4.885741 4.825136 1.768737 38 H 8.647571 4.021465 2.527253 3.475707 3.438398 39 H 10.390671 4.256079 4.486580 4.652264 3.442166 40 H 13.875076 4.513950 6.118342 4.702634 6.487328 41 H 12.865167 5.744472 6.555641 6.209524 5.500871 42 H 11.887785 4.687309 3.638432 2.544113 6.700401 43 H 6.623418 5.160312 4.587264 5.141615 5.891200 44 H 11.334345 6.845358 4.764002 5.173198 7.096415 45 H 4.572043 6.840004 5.867597 6.891183 6.631531 46 H 4.589354 5.530706 4.446540 5.899162 3.688254 47 H 2.664816 8.941153 7.651599 8.952878 8.098473 48 H 2.666825 8.004648 6.646331 8.236590 5.947194 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783618 0.000000 39 H 3.023004 4.583687 2.405783 0.000000 40 H 5.021540 6.209502 5.975439 4.938088 0.000000 41 H 4.422087 6.188659 4.731793 2.497905 4.283761 42 H 6.214800 6.991693 4.554505 5.339776 4.212589 43 H 6.831467 5.670334 6.556961 8.231809 9.323954 44 H 7.098665 8.263759 3.744280 4.600387 6.581951 45 H 7.972296 6.748424 7.384642 9.197663 11.157184 46 H 5.406866 4.841039 4.341345 5.882816 9.420572 47 H 9.670483 8.509708 8.744796 10.619198 13.242984 48 H 7.709282 7.107756 6.403223 7.938088 11.838640 41 42 43 44 45 41 H 0.000000 42 H 6.130529 0.000000 43 H 10.389271 7.447212 0.000000 44 H 5.505693 4.152652 9.280206 0.000000 45 H 11.556813 9.167455 2.264017 10.224192 0.000000 46 H 8.351940 8.004984 4.767163 7.662234 4.279379 47 H 13.080878 11.118334 4.706561 11.477690 2.452031 48 H 10.373794 10.204366 6.322574 9.286078 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340384789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6942025231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2280 1063. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003425 -0.000001995 2 9 0.000000117 -0.000003728 -0.000001481 3 9 0.000000462 -0.000000401 -0.000001873 4 8 -0.000000027 0.000001405 0.000000500 5 7 -0.000000836 -0.000001814 0.000002735 6 7 0.000000335 0.000000216 -0.000001211 7 7 -0.000000916 -0.000000249 0.000003733 8 7 -0.000001444 -0.000002499 0.000004697 9 7 -0.000000172 0.000005501 0.000002212 10 6 0.000000033 -0.000000372 -0.000000227 11 6 0.000000492 -0.000000662 -0.000002156 12 6 -0.000000448 -0.000001972 0.000001130 13 6 0.000000182 -0.000000371 -0.000000765 14 6 0.000000982 0.000001076 -0.000003435 15 6 0.000000378 -0.000001064 -0.000001722 16 6 0.000000158 -0.000002062 -0.000001290 17 6 0.000000230 0.000001317 -0.000000508 18 6 0.000000167 -0.000000593 -0.000000950 19 6 0.000000268 -0.000002117 -0.000001716 20 6 0.000000314 0.000001315 -0.000000903 21 6 -0.000001083 -0.000003156 0.000003180 22 6 0.000000120 -0.000002477 -0.000001236 23 6 0.000000361 -0.000000394 -0.000001509 24 6 0.000000143 0.000000729 -0.000000244 25 6 -0.000001254 -0.000000739 0.000004969 26 6 -0.000000002 0.000000094 -0.000000116 27 6 0.000000089 0.000002587 0.000000313 28 6 -0.000000054 0.000001311 0.000000556 29 6 0.000000046 0.000003860 0.000000877 30 6 -0.000000023 0.000003222 0.000001028 31 6 -0.000000028 0.000004534 0.000001633 32 1 0.000000576 -0.000001997 -0.000002800 33 1 -0.000000550 -0.000001675 0.000001656 34 1 -0.000000383 -0.000003379 0.000000505 35 1 0.000000857 0.000002296 -0.000002737 36 1 0.000001029 0.000001342 -0.000003692 37 1 0.000001271 0.000000734 -0.000004744 38 1 -0.000000335 0.000001518 0.000001798 39 1 0.000000214 0.000002608 -0.000000090 40 1 0.000000302 -0.000003442 -0.000002161 41 1 0.000000393 0.000002629 -0.000000783 42 1 -0.000000983 -0.000004525 0.000002557 43 1 0.000000034 -0.000003442 -0.000001198 44 1 -0.000001495 0.000000367 0.000005948 45 1 0.000000037 -0.000001365 -0.000000545 46 1 0.000000176 0.000003104 0.000000170 47 1 -0.000000079 0.000000819 0.000000598 48 1 0.000000067 0.000005337 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -5.55D-11 DEPred=-1.48D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00127 0.00219 0.00377 0.00457 0.00595 Eigenvalues --- 0.00798 0.00920 0.01117 0.01524 0.01587 Eigenvalues --- 0.01838 0.01880 0.01957 0.02117 0.02121 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02246 0.02248 0.02255 0.02282 0.02295 Eigenvalues --- 0.02311 0.02314 0.02319 0.02332 0.02459 Eigenvalues --- 0.02550 0.02658 0.03149 0.03400 0.04092 Eigenvalues --- 0.04861 0.05174 0.05178 0.05512 0.05665 Eigenvalues --- 0.05776 0.05909 0.06186 0.06553 0.07236 Eigenvalues --- 0.07548 0.07898 0.08393 0.09344 0.12770 Eigenvalues --- 0.14833 0.15509 0.15755 0.15951 0.15994 Eigenvalues --- 0.16000 0.16003 0.16006 0.16015 0.16020 Eigenvalues --- 0.16037 0.16118 0.16164 0.16953 0.17667 Eigenvalues --- 0.18263 0.18996 0.21317 0.21973 0.22292 Eigenvalues --- 0.22495 0.23139 0.23262 0.23895 0.24000 Eigenvalues --- 0.24634 0.24738 0.24866 0.25004 0.25169 Eigenvalues --- 0.25300 0.25746 0.26618 0.26732 0.27700 Eigenvalues --- 0.28630 0.29572 0.30046 0.31210 0.32068 Eigenvalues --- 0.32956 0.33429 0.33544 0.34852 0.34943 Eigenvalues --- 0.35000 0.35028 0.35325 0.35464 0.35907 Eigenvalues --- 0.35933 0.35971 0.36028 0.36069 0.36121 Eigenvalues --- 0.36203 0.36289 0.36499 0.36572 0.36802 Eigenvalues --- 0.37971 0.40065 0.41612 0.42770 0.42941 Eigenvalues --- 0.43814 0.44371 0.45293 0.46172 0.46942 Eigenvalues --- 0.47233 0.47421 0.47780 0.48108 0.48335 Eigenvalues --- 0.48894 0.49557 0.50126 0.52738 0.53630 Eigenvalues --- 0.54098 0.54841 0.56409 0.58741 0.61001 Eigenvalues --- 0.65710 0.68743 1.28999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.89893129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44343 0.55657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 0.00000 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A73 2.07091 -0.00000 0.00000 -0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 0.00000 2.09148 A76 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00001 -0.00000 0.00000 -2.86811 D6 -0.79136 0.00000 0.00001 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0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.831692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605474 2 9 0 -3.552193 -0.914091 1.745984 3 9 0 -6.931272 -0.946165 -1.482589 4 8 0 -0.781813 0.289173 -1.229426 5 7 0 -2.155328 1.985558 0.792034 6 7 0 1.555546 -1.055263 0.244779 7 7 0 -1.943812 2.720319 -0.320337 8 7 0 -3.759612 3.467975 0.783474 9 7 0 8.629801 0.828566 -1.738319 10 6 0 -1.498920 -0.196722 -0.124170 11 6 0 -0.868844 -1.561532 0.269906 12 6 0 -1.356864 0.807934 1.038790 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487949 -0.938982 15 6 0 0.484340 -1.383573 0.891250 16 6 0 -3.928508 -0.752152 0.455807 17 6 0 -3.410412 -0.241544 -1.794935 18 6 0 2.646540 -0.947034 1.074617 19 6 0 -5.262377 -0.941258 0.156312 20 6 0 -4.740100 -0.422358 -2.148878 21 6 0 -3.247937 2.435167 1.424828 22 6 0 2.385731 -1.203365 2.393208 23 6 0 -5.644073 -0.769088 -1.162305 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930778 3.596652 -0.276148 26 6 0 5.115885 -0.571079 1.249854 27 6 0 4.002995 -0.208002 -0.854864 28 6 0 6.321952 -0.210252 0.681427 29 6 0 5.204971 0.153652 -1.433406 30 6 0 6.373608 0.155434 -0.667376 31 6 0 7.618524 0.527032 -1.258894 32 1 0 -1.530338 -1.997881 1.019776 33 1 0 -0.309787 1.097453 1.110591 34 1 0 -1.677502 0.381428 1.984437 35 1 0 -0.088053 -2.064638 -1.668714 36 1 0 -1.750477 -2.615722 -1.401892 37 1 0 -0.402013 -3.464955 -0.634803 38 1 0 -1.000097 1.231866 -1.316836 39 1 0 -2.680052 0.024178 -2.544448 40 1 0 -5.973702 -1.208762 0.922027 41 1 0 -5.077584 -0.298338 -3.166824 42 1 0 -3.619621 1.987742 2.331483 43 1 0 3.059519 -1.180709 3.232074 44 1 0 -3.047993 4.353602 -1.033106 45 1 0 5.093736 -0.861426 2.290925 46 1 0 3.092487 -0.211870 -1.435489 47 1 0 7.227138 -0.212479 1.271162 48 1 0 5.247043 0.436335 -2.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946627 3.356965 6.048020 2.974990 0.000000 6 N 2.557928 5.325650 8.661512 3.073115 4.828734 7 N 5.862485 4.479453 6.298309 2.843793 1.349808 8 N 7.011574 4.491319 5.888896 4.798316 2.184344 9 N 9.333278 12.789769 15.664038 9.440783 11.138238 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550785 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172323 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235070 9.913313 4.311661 5.633639 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788285 3.378348 5.783894 4.210953 1.340288 22 C 1.712068 5.980094 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055694 5.099751 6.617441 25 C 6.978951 4.982165 6.172247 4.057857 2.082776 26 C 4.700953 8.689037 12.358840 6.455207 7.721174 27 C 4.959418 8.021461 10.977118 4.825129 6.741582 28 C 6.071266 9.956275 13.448884 7.373212 8.757745 29 C 6.274979 9.377447 12.186075 5.991790 7.904585 30 C 6.752638 10.270819 13.375273 7.178707 8.844320 31 C 8.176439 11.657230 14.625898 8.403755 10.092660 32 H 2.792563 2.406216 6.044670 3.293906 4.038597 33 H 3.253352 3.868233 7.398988 2.520279 2.072735 34 H 3.180025 2.291221 6.433107 3.337617 2.055085 35 H 4.377385 4.998419 6.936518 2.492931 5.170397 36 H 4.823347 4.006351 5.443765 3.066996 5.113608 37 H 3.908466 4.700924 7.049416 3.819856 5.900684 38 H 5.137422 4.527603 6.320612 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905696 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645768 2.961079 5.841403 4.859874 2.124632 43 H 2.445002 6.781908 11.049840 6.068061 6.570668 44 H 7.934110 5.977135 6.585546 4.657649 3.120195 45 H 4.433386 8.663245 12.603468 6.945417 7.931010 46 H 4.880081 7.400449 10.050729 3.911995 6.109837 47 H 6.772713 10.812571 14.442369 8.405230 9.648399 48 H 7.094058 9.852411 12.296677 6.158013 8.238392 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834699 12.916017 0.000000 10 C 3.194211 2.957286 4.400517 10.307652 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547407 2.418461 3.593634 10.365628 1.543370 13 C 4.628596 3.288608 4.147157 11.729985 1.526363 14 C 2.979503 5.373905 6.881708 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496477 4.074245 4.236197 12.846166 2.558862 17 C 5.429855 3.619115 4.531078 12.087807 2.539147 18 C 1.374995 6.038767 7.785618 6.845786 4.380056 19 C 6.819450 4.964596 4.700316 14.132038 3.846636 20 C 6.765008 4.586852 4.969379 13.434569 3.828263 21 C 6.053848 2.197193 1.319030 12.396263 3.519275 22 C 2.308005 6.442326 7.885297 7.758007 4.737197 23 C 7.341410 5.155270 5.028912 14.374553 4.311337 24 C 2.445362 6.791883 8.700621 5.379526 5.486828 25 C 6.483732 1.320611 1.351415 11.976946 4.057462 26 C 3.731035 7.945950 9.762475 4.820352 6.766367 27 C 2.813729 6.650211 8.743857 4.823101 5.550235 28 C 4.860384 8.826927 10.732088 3.501497 7.862265 29 C 4.194768 7.676705 9.811373 3.503990 6.839518 30 C 5.050895 8.710830 10.759185 2.586587 7.899101 31 C 6.443941 9.855438 11.928218 1.159075 9.216246 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977128 2.711326 4.198532 9.386417 2.147920 34 H 3.942473 3.294437 3.912067 10.968106 2.193712 35 H 2.716931 5.306391 7.078375 9.185666 2.804510 36 H 4.009532 5.447978 6.769329 10.941959 2.747255 37 H 3.226812 6.382292 7.832656 10.061100 3.485010 38 H 3.768410 2.024624 4.126307 9.647551 1.926691 39 H 5.185101 3.571820 4.909201 11.367043 2.702149 40 H 7.561204 5.763780 5.176220 14.983005 4.705574 41 H 7.497359 5.199549 5.614892 13.827616 4.698394 42 H 6.355830 3.221359 2.146397 12.959758 3.911457 43 H 3.346880 7.271242 8.608511 7.731108 5.745605 44 H 7.216743 2.096394 2.142592 12.218595 4.891956 45 H 4.091830 8.317131 9.969849 5.620910 7.052491 46 H 2.428332 5.933431 8.088035 5.642346 4.775018 47 H 5.825006 9.759124 11.597080 3.479686 8.836928 48 H 4.821951 7.846600 10.046429 3.484270 7.171953 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371320 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808443 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501141 6.979109 5.285145 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144777 6.621382 8.269687 6.568712 4.715926 27 C 5.179959 5.774612 6.983533 5.293231 4.100222 28 C 7.328224 7.754266 9.364838 7.626030 5.958056 29 C 6.537152 7.042551 8.246553 6.554564 5.481920 30 C 7.501973 7.943360 9.359976 7.624935 6.283418 31 C 8.873260 9.269080 10.655300 8.922739 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893618 4.194910 2.997306 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745828 3.730914 39 H 3.703449 3.899319 2.122760 3.538922 4.878438 40 H 5.158418 5.039433 3.415549 5.669548 6.460480 41 H 5.578554 5.723180 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749422 6.231313 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786202 7.210400 7.006832 45 H 6.334590 6.779738 8.538663 6.892029 4.845437 46 H 4.519082 5.192185 6.137585 4.513470 3.686331 47 H 8.268458 8.647562 10.346989 8.606371 6.854278 48 H 6.995147 7.489925 8.494184 6.867061 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190233 6.804909 4.131264 4.812834 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705523 1.466535 9.215924 9.074609 25 C 4.521429 4.155540 7.319571 5.120156 4.788862 26 C 9.080988 9.059640 2.503940 10.442278 10.426598 27 C 8.057463 7.472849 2.471646 9.349185 8.840935 28 C 10.267254 10.042523 3.769098 11.619242 11.420360 29 C 9.370702 8.632017 3.747967 10.643843 9.987399 30 C 10.402829 9.856777 4.259227 11.716541 11.226897 31 C 11.743528 11.068671 5.686718 13.041329 12.426946 32 H 2.760638 3.813398 4.307388 3.973680 4.777574 33 H 4.116421 4.455208 3.594592 5.440141 5.706280 34 H 2.947667 4.204132 4.614101 4.235902 5.206714 35 H 4.580973 3.791791 4.031488 5.600566 4.956732 36 H 3.415810 2.923455 5.315201 4.191094 3.782417 37 H 4.580928 4.559249 4.307635 5.533357 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334755 4.694765 7.032595 4.001132 5.209385 43 H 7.531523 8.246991 2.209022 8.875336 9.505988 44 H 5.390816 4.671948 8.060207 5.861207 5.188253 45 H 9.207632 9.455107 2.734137 10.574120 10.798563 46 H 7.291315 6.512893 2.653293 8.536368 7.867824 47 H 11.198415 11.070649 4.643283 12.560334 12.448113 48 H 9.705412 8.710571 4.612886 10.921145 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792499 0.000000 24 C 7.847654 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216026 8.073954 0.000000 26 C 8.889412 3.026678 11.028800 1.398222 9.189529 27 C 8.047320 3.762480 9.668261 1.398191 7.930165 28 C 9.956589 4.405712 12.120125 2.416766 10.050994 29 C 9.210129 4.942932 10.891589 2.416757 8.909764 30 C 10.106861 5.207367 12.063348 2.792942 9.928074 31 C 11.354440 6.611674 13.326130 4.220453 11.030690 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607984 3.877967 34 H 2.645235 4.380472 5.192240 5.889971 4.125361 35 H 6.308972 4.833282 5.727501 4.808716 6.486180 36 H 5.978646 5.788415 4.315965 6.336008 6.422927 37 H 6.866790 4.696292 5.918205 5.337367 7.509299 38 H 3.743988 5.581990 5.059073 5.562385 3.225333 39 H 4.678730 7.179795 3.365266 7.308239 4.239177 40 H 4.578298 8.487905 2.155553 9.943325 5.812659 41 H 5.648268 9.350621 2.135559 9.735987 5.304312 42 H 1.077201 6.800826 4.889282 8.190626 3.140515 43 H 7.491642 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493813 5.744413 8.685444 1.076893 45 H 9.011169 2.731423 11.279799 2.155349 9.531901 46 H 7.442392 4.017647 8.758573 2.137561 7.220016 47 H 10.805593 5.067549 13.111051 3.397111 10.958417 48 H 9.558847 5.880370 11.036013 3.397147 9.038856 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678143 4.916027 6.773053 6.146157 6.979710 34 H 6.899057 6.377861 8.126450 7.687781 8.479597 35 H 6.150587 4.565755 7.074608 5.743891 6.905394 36 H 7.639322 6.260894 8.677016 7.486566 8.615078 37 H 6.509504 5.482724 7.585332 6.720889 7.682273 38 H 6.873408 5.226621 7.725618 6.299127 7.480109 39 H 8.690666 6.897225 9.565422 7.963966 9.247129 40 H 11.112742 10.182993 12.338477 11.505084 12.523709 41 H 11.112527 9.370712 12.031884 10.437432 11.729577 42 H 9.166600 8.548590 10.314492 9.767892 10.593165 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803738 8.399788 10.562398 9.268831 10.321092 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294453 3.328526 0.000000 34 H 9.846649 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674945 0.000000 36 H 9.883092 2.508917 4.709121 4.522770 1.771593 37 H 8.980783 2.482550 4.885742 4.825138 1.768737 38 H 8.647587 4.021465 2.527251 3.475705 3.438399 39 H 10.390677 4.256085 4.486578 4.652261 3.442168 40 H 13.875085 4.513950 6.118342 4.702632 6.487321 41 H 12.865170 5.744478 6.555639 6.209519 5.500871 42 H 11.887825 4.687310 3.638433 2.544113 6.700399 43 H 6.623420 5.160312 4.587258 5.141619 5.891203 44 H 11.334381 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867577 6.891175 6.631546 46 H 4.589354 5.530702 4.446608 5.899211 3.688221 47 H 2.664816 8.941154 7.651598 8.952882 8.098480 48 H 2.666825 8.004644 6.646393 8.236638 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023014 4.583694 2.405782 0.000000 40 H 5.021530 6.209496 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731795 2.497905 4.283761 42 H 6.214794 6.991692 4.554503 5.339764 4.212588 43 H 6.831468 5.670337 6.556949 8.231806 9.323957 44 H 7.098663 8.263757 3.744278 4.600375 6.581961 45 H 7.972308 6.748445 7.384620 9.197657 11.157181 46 H 5.406841 4.840990 4.341393 5.882832 9.420586 47 H 9.670489 8.509715 8.744785 10.619195 13.242985 48 H 7.709260 7.107713 6.403266 7.938103 11.838655 41 42 43 44 45 41 H 0.000000 42 H 6.130514 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505682 4.152652 9.280197 0.000000 45 H 11.556810 9.167442 2.264010 10.224160 0.000000 46 H 8.351949 8.005047 4.767167 7.662306 4.279379 47 H 13.080875 11.118338 4.706558 11.477677 2.452030 48 H 10.373803 10.204431 6.322577 9.286157 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335392369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937032810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2248 86. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003389 -0.000002040 2 9 0.000000095 -0.000003720 -0.000001500 3 9 0.000000409 -0.000000411 -0.000001885 4 8 -0.000000010 0.000001482 0.000000489 5 7 -0.000000789 -0.000001850 0.000002610 6 7 0.000000371 0.000000223 -0.000001160 7 7 -0.000001057 -0.000000266 0.000003855 8 7 -0.000001408 -0.000002340 0.000004572 9 7 -0.000000121 0.000005555 0.000002187 10 6 0.000000011 -0.000000372 -0.000000283 11 6 0.000000501 -0.000000691 -0.000002117 12 6 -0.000000428 -0.000001913 0.000001162 13 6 0.000000146 -0.000000374 -0.000000776 14 6 0.000000941 0.000001044 -0.000003416 15 6 0.000000307 -0.000001111 -0.000001687 16 6 0.000000231 -0.000002047 -0.000001273 17 6 0.000000254 0.000001288 -0.000000487 18 6 0.000000208 -0.000000562 -0.000000887 19 6 0.000000271 -0.000002111 -0.000001672 20 6 0.000000343 0.000001320 -0.000000924 21 6 -0.000000991 -0.000003237 0.000003296 22 6 0.000000181 -0.000002490 -0.000001355 23 6 0.000000390 -0.000000379 -0.000001553 24 6 0.000000074 0.000000712 -0.000000253 25 6 -0.000001251 -0.000000696 0.000004882 26 6 0.000000020 0.000000072 -0.000000141 27 6 0.000000135 0.000002629 0.000000318 28 6 -0.000000008 0.000001311 0.000000491 29 6 0.000000040 0.000003884 0.000000895 30 6 -0.000000035 0.000003216 0.000001054 31 6 -0.000000152 0.000004463 0.000001696 32 1 0.000000578 -0.000001988 -0.000002815 33 1 -0.000000560 -0.000001674 0.000001674 34 1 -0.000000381 -0.000003398 0.000000527 35 1 0.000000872 0.000002306 -0.000002755 36 1 0.000001045 0.000001340 -0.000003692 37 1 0.000001270 0.000000745 -0.000004749 38 1 -0.000000353 0.000001455 0.000001771 39 1 0.000000196 0.000002602 -0.000000077 40 1 0.000000280 -0.000003440 -0.000002143 41 1 0.000000396 0.000002620 -0.000000776 42 1 -0.000001013 -0.000004601 0.000002614 43 1 0.000000044 -0.000003442 -0.000001187 44 1 -0.000001497 0.000000348 0.000005966 45 1 0.000000037 -0.000001400 -0.000000534 46 1 0.000000194 0.000003128 0.000000175 47 1 -0.000000103 0.000000800 0.000000590 48 1 0.000000059 0.000005357 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 1.46D-11 DEPred=-1.83D-11 R=-7.94D-01 Trust test=-7.94D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00154 0.00240 0.00370 0.00432 0.00588 Eigenvalues --- 0.00792 0.00912 0.01096 0.01535 0.01587 Eigenvalues --- 0.01837 0.01874 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02224 0.02236 Eigenvalues --- 0.02245 0.02247 0.02255 0.02282 0.02296 Eigenvalues --- 0.02308 0.02314 0.02319 0.02332 0.02467 Eigenvalues --- 0.02552 0.02657 0.03142 0.03371 0.04081 Eigenvalues --- 0.04853 0.05055 0.05173 0.05515 0.05662 Eigenvalues --- 0.05779 0.05890 0.06170 0.06537 0.07235 Eigenvalues --- 0.07528 0.07886 0.08392 0.09310 0.12755 Eigenvalues --- 0.14771 0.15490 0.15767 0.15956 0.15995 Eigenvalues --- 0.15999 0.16002 0.16006 0.16016 0.16021 Eigenvalues --- 0.16037 0.16122 0.16161 0.16954 0.17672 Eigenvalues --- 0.18262 0.18980 0.21096 0.21973 0.22306 Eigenvalues --- 0.22491 0.23072 0.23270 0.23900 0.23988 Eigenvalues --- 0.24640 0.24738 0.24838 0.25005 0.25167 Eigenvalues --- 0.25303 0.25745 0.26618 0.26638 0.27694 Eigenvalues --- 0.28599 0.29662 0.30012 0.31119 0.32053 Eigenvalues --- 0.32902 0.33399 0.33494 0.34839 0.34940 Eigenvalues --- 0.34999 0.35032 0.35325 0.35412 0.35903 Eigenvalues --- 0.35933 0.35971 0.36026 0.36066 0.36118 Eigenvalues --- 0.36208 0.36300 0.36490 0.36572 0.36773 Eigenvalues --- 0.37980 0.40028 0.41626 0.42801 0.42945 Eigenvalues --- 0.43780 0.44355 0.45293 0.46172 0.46971 Eigenvalues --- 0.47188 0.47387 0.47720 0.48120 0.48336 Eigenvalues --- 0.48894 0.49537 0.50135 0.52730 0.53752 Eigenvalues --- 0.54116 0.54820 0.56268 0.58622 0.60982 Eigenvalues --- 0.65603 0.68809 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.64797605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53911601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 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0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 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0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.743177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605475 2 9 0 -3.552191 -0.914073 1.745989 3 9 0 -6.931275 -0.946161 -1.482579 4 8 0 -0.781812 0.289160 -1.229434 5 7 0 -2.155318 1.985559 0.792022 6 7 0 1.555543 -1.055267 0.244781 7 7 0 -1.943805 2.720313 -0.320354 8 7 0 -3.759596 3.467982 0.783463 9 7 0 8.629790 0.828598 -1.738311 10 6 0 -1.498918 -0.196727 -0.124174 11 6 0 -0.868847 -1.561537 0.269908 12 6 0 -1.356856 0.807933 1.038781 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773312 -2.487960 -0.938976 15 6 0 0.484337 -1.383579 0.891253 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410413 -0.241556 -1.794936 18 6 0 2.646537 -0.947041 1.074618 19 6 0 -5.262378 -0.941246 0.156320 20 6 0 -4.740102 -0.422368 -2.148875 21 6 0 -3.247921 2.435175 1.424820 22 6 0 2.385731 -1.203377 2.393209 23 6 0 -5.644075 -0.769086 -1.162299 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930766 3.596650 -0.276164 26 6 0 5.115886 -0.571108 1.249848 27 6 0 4.002984 -0.207968 -0.854852 28 6 0 6.321952 -0.210273 0.681423 29 6 0 5.204958 0.153694 -1.433393 30 6 0 6.373601 0.155449 -0.667371 31 6 0 7.618514 0.527056 -1.258887 32 1 0 -1.530342 -1.997881 1.019780 33 1 0 -0.309778 1.097450 1.110578 34 1 0 -1.677492 0.381433 1.984431 35 1 0 -0.088055 -2.064655 -1.668709 36 1 0 -1.750482 -2.615731 -1.401886 37 1 0 -0.402021 -3.464966 -0.634792 38 1 0 -1.000096 1.231852 -1.316850 39 1 0 -2.680052 0.024156 -2.544451 40 1 0 -5.973703 -1.208741 0.922038 41 1 0 -5.077587 -0.298355 -3.166823 42 1 0 -3.619602 1.987757 2.331479 43 1 0 3.059519 -1.180721 3.232075 44 1 0 -3.047982 4.353596 -1.033126 45 1 0 5.093743 -0.861484 2.290911 46 1 0 3.092472 -0.211815 -1.435471 47 1 0 7.227142 -0.212522 1.271152 48 1 0 5.247025 0.436405 -2.475347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534381 4.239801 6.277420 0.000000 5 N 4.946636 3.356959 6.048021 2.974991 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828725 7 N 5.862496 4.479446 6.298306 2.843793 1.349808 8 N 7.011581 4.491312 5.888901 4.798318 2.184344 9 N 9.333277 12.789758 15.664033 9.440773 11.138209 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340578 2.383418 3.809134 12 C 3.550793 2.878358 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172329 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311661 5.633632 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788291 3.378342 5.783900 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038306 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055691 5.099748 6.617428 25 C 6.978961 4.982157 6.172247 4.057859 2.082776 26 C 4.700954 8.689036 12.358840 6.455210 7.721176 27 C 4.959417 8.021449 10.977113 4.825114 6.741546 28 C 6.071266 9.956271 13.448883 7.373213 8.757740 29 C 6.274978 9.377434 12.186068 5.991775 7.904547 30 C 6.752637 10.270810 13.375270 7.178699 8.844297 31 C 8.176438 11.657220 14.625894 8.403745 10.092633 32 H 2.792563 2.406220 6.044667 3.293906 4.038597 33 H 3.253364 3.868232 7.398989 2.520278 2.072735 34 H 3.180030 2.291220 6.433110 3.337617 2.055085 35 H 4.377382 4.998424 6.936522 2.492931 5.170397 36 H 4.823344 4.006359 5.443767 3.066994 5.113609 37 H 3.908459 4.700930 7.049417 3.819856 5.900684 38 H 5.137433 4.527600 6.320609 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905701 40 H 6.925842 2.574770 2.601552 5.816207 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424793 42 H 5.645771 2.961074 5.841412 4.859875 2.124632 43 H 2.445003 6.781907 11.049839 6.068066 6.570670 44 H 7.934120 5.977127 6.585545 4.657651 3.120195 45 H 4.433386 8.663249 12.603470 6.945426 7.931028 46 H 4.880079 7.400433 10.050721 3.911969 6.109785 47 H 6.772713 10.812570 14.442369 8.405233 9.648402 48 H 7.094057 9.852394 12.296669 6.157991 8.238341 6 7 8 9 10 6 N 0.000000 7 N 5.178785 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584627 10.834671 12.915981 0.000000 10 C 3.194206 2.957285 4.400518 10.307641 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547397 2.418461 3.593634 10.365605 1.543370 13 C 4.628594 3.288606 4.147159 11.729976 1.526363 14 C 2.979506 5.373905 6.881710 10.002840 2.537746 15 C 1.293521 4.919938 6.446723 8.840630 2.524482 16 C 5.496475 4.074240 4.236194 12.846158 2.558862 17 C 5.429852 3.619116 4.531086 12.087801 2.539147 18 C 1.374995 6.038764 7.785611 6.845785 4.380054 19 C 6.819448 4.964591 4.700315 14.132031 3.846636 20 C 6.765006 4.586852 4.969389 13.434563 3.828263 21 C 6.053838 2.197193 1.319030 12.396230 3.519276 22 C 2.308005 6.442332 7.885298 7.758006 4.737199 23 C 7.341409 5.155267 5.028916 14.374547 4.311337 24 C 2.445362 6.791873 8.700606 5.379526 5.486823 25 C 6.483725 1.320611 1.351415 11.976913 4.057462 26 C 3.731033 7.945956 9.762476 4.820352 6.766368 27 C 2.813730 6.650174 8.743817 4.823101 5.550221 28 C 4.860383 8.826926 10.732082 3.501497 7.862263 29 C 4.194769 7.676666 9.811329 3.503990 6.839504 30 C 5.050894 8.710808 10.759157 2.586587 7.899092 31 C 6.443941 9.855413 11.928186 1.159075 9.216236 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977116 2.711326 4.198532 9.386390 2.147920 34 H 3.942462 3.294437 3.912067 10.968082 2.193712 35 H 2.716933 5.306391 7.078378 9.185673 2.804510 36 H 4.009534 5.447977 6.769332 10.941966 2.747256 37 H 3.226819 6.382291 7.832658 10.061116 3.485011 38 H 3.768408 2.024625 4.126309 9.647536 1.926691 39 H 5.185098 3.571825 4.909212 11.367037 2.702149 40 H 7.561202 5.763773 5.176216 14.982997 4.705574 41 H 7.497358 5.199551 5.614905 13.827612 4.698394 42 H 6.355819 3.221359 2.146398 12.959725 3.911458 43 H 3.346880 7.271249 8.608511 7.731107 5.745607 44 H 7.216737 2.096394 2.142592 12.218562 4.891956 45 H 4.091827 8.317154 9.969869 5.620911 7.052497 46 H 2.428334 5.933375 8.087979 5.642346 4.774996 47 H 5.825005 9.759132 11.597084 3.479686 8.836929 48 H 4.821952 7.846545 10.046368 3.484270 7.171933 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479009 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371313 5.852671 4.257272 2.213436 19 C 4.438555 4.369378 2.442786 4.872752 5.810380 20 C 4.704767 4.808446 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501128 6.979106 5.285149 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144775 6.621382 8.269687 6.568708 4.715925 27 C 5.179959 5.774582 6.983523 5.293245 4.100222 28 C 7.328223 7.754260 9.364836 7.626029 5.958055 29 C 6.537153 7.042520 8.246542 6.554578 5.481920 30 C 7.501972 7.943341 9.359969 7.624942 6.283418 31 C 8.873259 9.269058 10.655292 8.922746 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703445 3.899322 2.122760 3.538918 4.878436 40 H 5.158419 5.039432 3.415549 5.669554 6.460480 41 H 5.578551 5.723182 3.413903 5.318313 6.969984 42 H 4.941075 2.860607 3.749426 6.231315 5.502952 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210401 7.006832 45 H 6.334588 6.779750 8.538668 6.892018 4.845435 46 H 4.519083 5.192142 6.137569 4.513493 3.686332 47 H 8.268456 8.647563 10.346990 8.606366 6.854277 48 H 6.995148 7.489885 8.494168 6.867081 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190242 6.804900 4.131265 4.812843 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870657 7.705520 1.466535 9.215920 9.074607 25 C 4.521424 4.155545 7.319566 5.120152 4.788867 26 C 9.080987 9.059641 2.503940 10.442278 10.426598 27 C 8.057452 7.472840 2.471646 9.349176 8.840929 28 C 10.267251 10.042523 3.769098 11.619240 11.420359 29 C 9.370690 8.632008 3.747967 10.643834 9.987391 30 C 10.402822 9.856771 4.259227 11.716535 11.226893 31 C 11.743520 11.068665 5.686718 13.041322 12.426941 32 H 2.760639 3.813394 4.307388 3.973680 4.777570 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614091 4.235903 5.206717 35 H 4.580977 3.791791 4.031489 5.600570 4.956733 36 H 3.415816 2.923452 5.315202 4.191100 3.782415 37 H 4.580932 4.559246 4.307638 5.533361 5.510789 38 H 3.956534 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694774 7.032584 4.001136 5.209395 43 H 7.531523 8.246992 2.209022 8.875335 9.505988 44 H 5.390810 4.671952 8.060204 5.861202 5.188256 45 H 9.207635 9.455111 2.734136 10.574122 10.798566 46 H 7.291300 6.512880 2.653293 8.536356 7.867813 47 H 11.198415 11.070651 4.643283 12.560334 12.448114 48 H 9.705398 8.710558 4.612886 10.921133 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764665 8.792498 0.000000 24 C 7.847638 2.534264 9.728018 0.000000 25 C 2.083977 7.644014 5.216026 8.073942 0.000000 26 C 8.889411 3.026679 11.028799 1.398222 9.189534 27 C 8.047282 3.762479 9.668254 1.398191 7.930126 28 C 9.956581 4.405713 12.120123 2.416766 10.050992 29 C 9.210088 4.942931 10.891581 2.416757 8.909721 30 C 10.106835 5.207366 12.063344 2.792941 9.928049 31 C 11.354410 6.611673 13.326124 4.220453 11.030660 32 H 4.771386 4.225301 4.816036 5.677280 5.910959 33 H 3.243600 3.768914 6.091359 4.607969 3.877968 34 H 2.645235 4.380468 5.192243 5.889957 4.125361 35 H 6.308974 4.833280 5.727504 4.808719 6.486182 36 H 5.978650 5.788414 4.315967 6.336011 6.422928 37 H 6.866791 4.696289 5.918206 5.337375 7.509300 38 H 3.743990 5.581998 5.059070 5.562382 3.225334 39 H 4.678740 7.179797 3.365265 7.308237 4.239185 40 H 4.578297 8.487903 2.155553 9.943321 5.812653 41 H 5.648278 9.350621 2.135559 9.735986 5.304320 42 H 1.077201 6.800821 4.889290 8.190609 3.140516 43 H 7.491641 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493819 5.744411 8.685434 1.076893 45 H 9.011184 2.731425 11.279802 2.155349 9.531924 46 H 7.442339 4.017645 8.758563 2.137561 7.219958 47 H 10.805594 5.067550 13.111051 3.397110 10.958425 48 H 9.558792 5.880368 11.036003 3.397147 9.038795 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678143 4.915989 6.773046 6.146119 6.979686 34 H 6.899053 6.377832 8.126441 7.687751 8.479577 35 H 6.150583 4.565770 7.074606 5.743905 6.905399 36 H 7.639318 6.260906 8.677015 7.486578 8.615084 37 H 6.509500 5.482749 7.585332 6.720914 7.682286 38 H 6.873416 5.226599 7.725620 6.299104 7.480098 39 H 8.690668 6.897217 9.565422 7.963958 9.247124 40 H 11.112741 10.182984 12.338475 11.505075 12.523703 41 H 11.112527 9.370707 12.031884 10.437426 11.729573 42 H 9.166596 8.548552 10.314481 9.767851 10.593138 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803746 8.399749 10.562398 9.268787 10.321068 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328528 0.000000 34 H 9.846626 2.571642 1.773962 0.000000 35 H 8.141015 3.051660 4.215745 4.674943 0.000000 36 H 9.883099 2.508917 4.709120 4.522772 1.771593 37 H 8.980797 2.482550 4.885741 4.825137 1.768737 38 H 8.647574 4.021465 2.527253 3.475706 3.438398 39 H 10.390671 4.256080 4.486579 4.652263 3.442166 40 H 13.875078 4.513951 6.118342 4.702633 6.487326 41 H 12.865166 5.744474 6.555641 6.209523 5.500871 42 H 11.887794 4.687310 3.638432 2.544113 6.700401 43 H 6.623418 5.160312 4.587262 5.141616 5.891201 44 H 11.334352 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840005 5.867593 6.891182 6.631534 46 H 4.589354 5.530705 4.446554 5.899172 3.688247 47 H 2.664816 8.941153 7.651599 8.952880 8.098474 48 H 2.666825 8.004647 6.646345 8.236600 5.947188 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023006 4.583688 2.405782 0.000000 40 H 5.021537 6.209501 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283761 42 H 6.214799 6.991694 4.554505 5.339774 4.212590 43 H 6.831467 5.670334 6.556958 8.231808 9.323956 44 H 7.098663 8.263758 3.744279 4.600383 6.581953 45 H 7.972298 6.748428 7.384637 9.197661 11.157184 46 H 5.406860 4.841028 4.341354 5.882818 9.420575 47 H 9.670484 8.509709 8.744793 10.619197 13.242984 48 H 7.709277 7.107747 6.403231 7.938090 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505689 4.152652 9.280203 0.000000 45 H 11.556812 9.167453 2.264016 10.224186 0.000000 46 H 8.351941 8.004997 4.767164 7.662248 4.279378 47 H 13.080876 11.118335 4.706560 11.477687 2.452030 48 H 10.373795 10.204379 6.322574 9.286093 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339757742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941398176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1295 384. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000003398 -0.000001984 2 9 0.000000109 -0.000003725 -0.000001521 3 9 0.000000483 -0.000000400 -0.000001883 4 8 -0.000000016 0.000001379 0.000000488 5 7 -0.000000931 -0.000001865 0.000002858 6 7 0.000000255 0.000000195 -0.000001223 7 7 -0.000000847 -0.000000269 0.000003713 8 7 -0.000001373 -0.000002579 0.000004737 9 7 -0.000000173 0.000005505 0.000002209 10 6 0.000000052 -0.000000375 -0.000000238 11 6 0.000000475 -0.000000691 -0.000002131 12 6 -0.000000444 -0.000001977 0.000001111 13 6 0.000000170 -0.000000393 -0.000000641 14 6 0.000000960 0.000001049 -0.000003415 15 6 0.000000433 -0.000001052 -0.000001760 16 6 0.000000101 -0.000002073 -0.000001304 17 6 0.000000235 0.000001321 -0.000000544 18 6 0.000000111 -0.000000577 -0.000000945 19 6 0.000000314 -0.000002101 -0.000001751 20 6 0.000000263 0.000001311 -0.000000927 21 6 -0.000001075 -0.000003116 0.000003148 22 6 0.000000090 -0.000002524 -0.000001169 23 6 0.000000358 -0.000000411 -0.000001406 24 6 0.000000161 0.000000737 -0.000000256 25 6 -0.000001366 -0.000000623 0.000004942 26 6 0.000000144 0.000000110 -0.000000086 27 6 0.000000146 0.000002638 0.000000184 28 6 -0.000000030 0.000001371 0.000000353 29 6 0.000000235 0.000003860 0.000000974 30 6 0.000000040 0.000003230 0.000000989 31 6 -0.000000301 0.000004456 0.000001770 32 1 0.000000583 -0.000001982 -0.000002815 33 1 -0.000000535 -0.000001668 0.000001661 34 1 -0.000000379 -0.000003379 0.000000508 35 1 0.000000871 0.000002307 -0.000002752 36 1 0.000001032 0.000001340 -0.000003695 37 1 0.000001267 0.000000747 -0.000004750 38 1 -0.000000343 0.000001537 0.000001794 39 1 0.000000236 0.000002624 -0.000000115 40 1 0.000000328 -0.000003436 -0.000002180 41 1 0.000000392 0.000002634 -0.000000797 42 1 -0.000000959 -0.000004524 0.000002505 43 1 0.000000059 -0.000003442 -0.000001177 44 1 -0.000001490 0.000000376 0.000005935 45 1 0.000000017 -0.000001366 -0.000000517 46 1 0.000000154 0.000003091 0.000000170 47 1 -0.000000137 0.000000820 0.000000601 48 1 0.000000038 0.000005310 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000048 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 1.64D-11 DEPred=-2.74D-12 R=-5.97D+00 Trust test=-5.97D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00227 0.00380 0.00468 0.00597 Eigenvalues --- 0.00793 0.00925 0.01117 0.01526 0.01587 Eigenvalues --- 0.01840 0.01884 0.01956 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02247 0.02249 0.02255 0.02282 0.02295 Eigenvalues --- 0.02314 0.02314 0.02320 0.02333 0.02459 Eigenvalues --- 0.02550 0.02655 0.03160 0.03421 0.04096 Eigenvalues --- 0.04867 0.05173 0.05225 0.05514 0.05666 Eigenvalues --- 0.05777 0.05912 0.06171 0.06554 0.07259 Eigenvalues --- 0.07563 0.07910 0.08401 0.09351 0.12782 Eigenvalues --- 0.14870 0.15513 0.15756 0.15960 0.15996 Eigenvalues --- 0.16000 0.16003 0.16009 0.16018 0.16021 Eigenvalues --- 0.16035 0.16121 0.16169 0.16969 0.17663 Eigenvalues --- 0.18268 0.19027 0.21287 0.21984 0.22312 Eigenvalues --- 0.22498 0.23174 0.23265 0.23899 0.24016 Eigenvalues --- 0.24668 0.24738 0.24879 0.25005 0.25166 Eigenvalues --- 0.25305 0.25745 0.26640 0.26730 0.27688 Eigenvalues --- 0.28655 0.29578 0.30049 0.31260 0.32113 Eigenvalues --- 0.32984 0.33433 0.33564 0.34875 0.34943 Eigenvalues --- 0.35001 0.35033 0.35326 0.35458 0.35906 Eigenvalues --- 0.35933 0.35970 0.36038 0.36073 0.36124 Eigenvalues --- 0.36206 0.36294 0.36504 0.36574 0.36817 Eigenvalues --- 0.38001 0.40066 0.41726 0.42887 0.42959 Eigenvalues --- 0.43796 0.44457 0.45307 0.46188 0.46892 Eigenvalues --- 0.47214 0.47418 0.47714 0.48116 0.48337 Eigenvalues --- 0.48932 0.49573 0.50117 0.52764 0.53684 Eigenvalues --- 0.54103 0.54926 0.56413 0.58733 0.61036 Eigenvalues --- 0.65764 0.68795 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.08974436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18876 0.81124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 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1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 0.00000 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A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 -0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00000 0.00000 3.13454 D5 -2.86811 0.00000 0.00000 -0.00000 0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 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-0.00000 3.13677 D78 -0.00148 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 -0.00000 0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 -0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 -0.00000 -0.00000 0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 -0.00002 -0.00000 -0.00002 -3.03078 D90 0.11123 -0.00000 -0.00002 0.00000 -0.00002 0.11121 D91 0.11733 -0.00000 -0.00002 0.00000 -0.00002 0.11731 D92 -3.02387 -0.00000 -0.00002 0.00000 -0.00002 -3.02389 D93 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 -0.00000 0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 -0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.716068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597328 2.605475 2 9 0 -3.552193 -0.914088 1.745985 3 9 0 -6.931273 -0.946164 -1.482588 4 8 0 -0.781812 0.289171 -1.229427 5 7 0 -2.155326 1.985558 0.792032 6 7 0 1.555546 -1.055264 0.244779 7 7 0 -1.943811 2.720318 -0.320340 8 7 0 -3.759609 3.467977 0.783472 9 7 0 8.629799 0.828573 -1.738318 10 6 0 -1.498920 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269906 12 6 0 -1.356863 0.807934 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487951 -0.938981 15 6 0 0.484339 -1.383574 0.891251 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410412 -0.241546 -1.794935 18 6 0 2.646539 -0.947035 1.074617 19 6 0 -5.262377 -0.941256 0.156313 20 6 0 -4.740100 -0.422360 -2.148877 21 6 0 -3.247934 2.435168 1.424827 22 6 0 2.385731 -1.203367 2.393208 23 6 0 -5.644074 -0.769088 -1.162304 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930776 3.596651 -0.276151 26 6 0 5.115885 -0.571084 1.249853 27 6 0 4.002993 -0.207996 -0.854862 28 6 0 6.321952 -0.210256 0.681427 29 6 0 5.204969 0.153660 -1.433404 30 6 0 6.373607 0.155437 -0.667375 31 6 0 7.618522 0.527036 -1.258893 32 1 0 -1.530339 -1.997881 1.019777 33 1 0 -0.309786 1.097452 1.110589 34 1 0 -1.677501 0.381429 1.984436 35 1 0 -0.088053 -2.064641 -1.668713 36 1 0 -1.750478 -2.615723 -1.401890 37 1 0 -0.402015 -3.464957 -0.634801 38 1 0 -1.000097 1.231863 -1.316839 39 1 0 -2.680051 0.024174 -2.544448 40 1 0 -5.973702 -1.208758 0.922029 41 1 0 -5.077584 -0.298341 -3.166824 42 1 0 -3.619618 1.987745 2.331483 43 1 0 3.059519 -1.180710 3.232074 44 1 0 -3.047991 4.353601 -1.033110 45 1 0 5.093737 -0.861436 2.290922 46 1 0 3.092484 -0.211860 -1.435486 47 1 0 7.227139 -0.212487 1.271160 48 1 0 5.247039 0.436348 -2.475364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946629 3.356964 6.048020 2.974990 0.000000 6 N 2.557928 5.325649 8.661512 3.073114 4.828733 7 N 5.862487 4.479452 6.298308 2.843793 1.349808 8 N 7.011575 4.491318 5.888897 4.798317 2.184344 9 N 9.333277 12.789767 15.664036 9.440781 11.138232 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383418 3.809134 12 C 3.550786 2.878360 6.364608 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235070 9.913313 4.311661 5.633638 19 C 6.509651 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788286 3.378347 5.783896 4.210953 1.340288 22 C 1.712068 5.980094 10.094281 5.038302 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055693 5.099750 6.617439 25 C 6.978953 4.982164 6.172247 4.057857 2.082776 26 C 4.700953 8.689037 12.358840 6.455207 7.721175 27 C 4.959418 8.021459 10.977117 4.825126 6.741575 28 C 6.071266 9.956274 13.448884 7.373212 8.757744 29 C 6.274979 9.377444 12.186073 5.991787 7.904578 30 C 6.752637 10.270817 13.375272 7.178705 8.844316 31 C 8.176438 11.657229 14.625897 8.403752 10.092655 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253353 3.868233 7.398988 2.520279 2.072735 34 H 3.180026 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998420 6.936518 2.492931 5.170397 36 H 4.823347 4.006352 5.443765 3.066996 5.113608 37 H 3.908465 4.700925 7.049416 3.819856 5.900684 38 H 5.137424 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905697 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645768 2.961079 5.841405 4.859874 2.124632 43 H 2.445002 6.781908 11.049840 6.068061 6.570668 44 H 7.934112 5.977134 6.585546 4.657649 3.120195 45 H 4.433386 8.663246 12.603468 6.945418 7.931013 46 H 4.880080 7.400446 10.050727 3.911990 6.109828 47 H 6.772713 10.812571 14.442369 8.405230 9.648400 48 H 7.094058 9.852408 12.296675 6.158009 8.238383 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834693 12.916010 0.000000 10 C 3.194210 2.957285 4.400517 10.307649 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365624 1.543370 13 C 4.628596 3.288607 4.147157 11.729983 1.526363 14 C 2.979503 5.373905 6.881708 10.002834 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496477 4.074244 4.236196 12.846165 2.558862 17 C 5.429854 3.619114 4.531080 12.087806 2.539147 18 C 1.374995 6.038766 7.785617 6.845785 4.380056 19 C 6.819450 4.964594 4.700316 14.132037 3.846636 20 C 6.765007 4.586851 4.969381 13.434567 3.828263 21 C 6.053846 2.197193 1.319030 12.396257 3.519275 22 C 2.308005 6.442327 7.885297 7.758006 4.737198 23 C 7.341410 5.155269 5.028913 14.374552 4.311337 24 C 2.445362 6.791881 8.700618 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976939 4.057462 26 C 3.731034 7.945951 9.762475 4.820352 6.766367 27 C 2.813729 6.650204 8.743850 4.823101 5.550232 28 C 4.860384 8.826927 10.732087 3.501497 7.862265 29 C 4.194768 7.676698 9.811365 3.503990 6.839516 30 C 5.050894 8.710826 10.759180 2.586587 7.899099 31 C 6.443941 9.855433 11.928212 1.159075 9.216244 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977126 2.711326 4.198532 9.386412 2.147920 34 H 3.942472 3.294437 3.912067 10.968102 2.193712 35 H 2.716931 5.306391 7.078375 9.185667 2.804510 36 H 4.009532 5.447978 6.769330 10.941961 2.747255 37 H 3.226813 6.382291 7.832656 10.061103 3.485010 38 H 3.768410 2.024624 4.126308 9.647548 1.926691 39 H 5.185100 3.571820 4.909203 11.367041 2.702149 40 H 7.561204 5.763778 5.176220 14.983003 4.705574 41 H 7.497359 5.199549 5.614895 13.827614 4.698394 42 H 6.355829 3.221359 2.146397 12.959752 3.911457 43 H 3.346880 7.271243 8.608511 7.731108 5.745605 44 H 7.216742 2.096394 2.142592 12.218589 4.891956 45 H 4.091829 8.317135 9.969853 5.620910 7.052492 46 H 2.428333 5.933421 8.088025 5.642346 4.775014 47 H 5.825006 9.759125 11.597080 3.479686 8.836928 48 H 4.821951 7.846590 10.046417 3.484270 7.171949 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144776 6.621382 8.269687 6.568711 4.715925 27 C 5.179959 5.774607 6.983531 5.293233 4.100222 28 C 7.328224 7.754265 9.364837 7.626030 5.958056 29 C 6.537152 7.042545 8.246551 6.554567 5.481920 30 C 7.501972 7.943357 9.359975 7.624936 6.283418 31 C 8.873260 9.269076 10.655298 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158418 5.039433 3.415549 5.669549 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749423 6.231314 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786202 7.210400 7.006832 45 H 6.334590 6.779740 8.538664 6.892027 4.845437 46 H 4.519082 5.192177 6.137582 4.513474 3.686331 47 H 8.268457 8.647562 10.346989 8.606370 6.854278 48 H 6.995147 7.489918 8.494181 6.867065 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190235 6.804908 4.131264 4.812836 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074608 25 C 4.521428 4.155541 7.319570 5.120155 4.788863 26 C 9.080988 9.059640 2.503940 10.442278 10.426597 27 C 8.057461 7.472847 2.471646 9.349183 8.840934 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370699 8.632015 3.747967 10.643841 9.987397 30 C 10.402828 9.856775 4.259227 11.716540 11.226896 31 C 11.743526 11.068669 5.686718 13.041328 12.426945 32 H 2.760638 3.813397 4.307388 3.973680 4.777574 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204132 4.614099 4.235902 5.206714 35 H 4.580974 3.791791 4.031489 5.600566 4.956732 36 H 3.415811 2.923454 5.315201 4.191095 3.782417 37 H 4.580928 4.559248 4.307635 5.533358 5.510791 38 H 3.956536 2.865159 4.874896 5.005962 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694767 7.032594 4.001133 5.209387 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390814 4.671949 8.060206 5.861206 5.188253 45 H 9.207633 9.455107 2.734137 10.574120 10.798563 46 H 7.291312 6.512891 2.653293 8.536366 7.867821 47 H 11.198415 11.070649 4.643283 12.560334 12.448113 48 H 9.705409 8.710568 4.612886 10.921142 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847651 2.534264 9.728020 0.000000 25 C 2.083976 7.644011 5.216026 8.073952 0.000000 26 C 8.889412 3.026678 11.028799 1.398222 9.189530 27 C 8.047313 3.762480 9.668259 1.398191 7.930158 28 C 9.956588 4.405712 12.120124 2.416766 10.050993 29 C 9.210121 4.942932 10.891587 2.416757 8.909756 30 C 10.106856 5.207367 12.063347 2.792942 9.928069 31 C 11.354434 6.611674 13.326128 4.220453 11.030684 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607981 3.877967 34 H 2.645235 4.380471 5.192241 5.889969 4.125361 35 H 6.308972 4.833281 5.727501 4.808716 6.486180 36 H 5.978647 5.788415 4.315965 6.336008 6.422927 37 H 6.866790 4.696292 5.918205 5.337369 7.509299 38 H 3.743988 5.581991 5.059072 5.562385 3.225333 39 H 4.678732 7.179795 3.365266 7.308238 4.239178 40 H 4.578298 8.487905 2.155553 9.943324 5.812658 41 H 5.648270 9.350621 2.135559 9.735987 5.304314 42 H 1.077201 6.800825 4.889284 8.190623 3.140515 43 H 7.491641 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493814 5.744412 8.685442 1.076893 45 H 9.011171 2.731424 11.279800 2.155349 9.531905 46 H 7.442382 4.017646 8.758571 2.137561 7.220005 47 H 10.805593 5.067550 13.111051 3.397110 10.958418 48 H 9.558836 5.880369 11.036011 3.397147 9.038845 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678143 4.916020 6.773052 6.146150 6.979705 34 H 6.899057 6.377856 8.126449 7.687775 8.479594 35 H 6.150586 4.565758 7.074608 5.743893 6.905395 36 H 7.639321 6.260896 8.677016 7.486569 8.615079 37 H 6.509503 5.482729 7.585332 6.720894 7.682276 38 H 6.873409 5.226617 7.725618 6.299123 7.480107 39 H 8.690666 6.897223 9.565422 7.963964 9.247127 40 H 11.112742 10.182991 12.338477 11.505082 12.523708 41 H 11.112526 9.370711 12.031884 10.437430 11.729575 42 H 9.166599 8.548583 10.314490 9.767884 10.593160 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803739 8.399780 10.562398 9.268823 10.321087 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294448 3.328526 0.000000 34 H 9.846645 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980785 2.482550 4.885742 4.825137 1.768737 38 H 8.647585 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256084 4.486578 4.652261 3.442167 40 H 13.875083 4.513950 6.118342 4.702632 6.487322 41 H 12.865168 5.744478 6.555639 6.209520 5.500870 42 H 11.887819 4.687310 3.638433 2.544113 6.700400 43 H 6.623419 5.160312 4.587258 5.141618 5.891202 44 H 11.334375 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867580 6.891176 6.631543 46 H 4.589354 5.530703 4.446598 5.899204 3.688226 47 H 2.664816 8.941154 7.651598 8.952882 8.098479 48 H 2.666825 8.004645 6.646384 8.236631 5.947171 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023012 4.583693 2.405782 0.000000 40 H 5.021531 6.209497 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214796 6.991693 4.554503 5.339766 4.212589 43 H 6.831468 5.670337 6.556951 8.231806 9.323957 44 H 7.098663 8.263757 3.744278 4.600376 6.581959 45 H 7.972306 6.748441 7.384623 9.197657 11.157182 46 H 5.406844 4.840997 4.341386 5.882829 9.420584 47 H 9.670488 8.509714 8.744786 10.619194 13.242985 48 H 7.709263 7.107719 6.403260 7.938100 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505683 4.152652 9.280198 0.000000 45 H 11.556810 9.167444 2.264011 10.224164 0.000000 46 H 8.351947 8.005038 4.767166 7.662295 4.279379 47 H 13.080875 11.118337 4.706558 11.477678 2.452030 48 H 10.373801 10.204422 6.322576 9.286145 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336406264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938046701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3519. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2312 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2650 3. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003388 -0.000002029 2 9 0.000000106 -0.000003725 -0.000001461 3 9 0.000000433 -0.000000407 -0.000001879 4 8 -0.000000024 0.000001453 0.000000490 5 7 -0.000000794 -0.000001843 0.000002630 6 7 0.000000328 0.000000212 -0.000001186 7 7 -0.000001037 -0.000000226 0.000003803 8 7 -0.000001400 -0.000002395 0.000004616 9 7 -0.000000130 0.000005541 0.000002186 10 6 0.000000041 -0.000000366 -0.000000271 11 6 0.000000509 -0.000000689 -0.000002136 12 6 -0.000000425 -0.000001956 0.000001165 13 6 0.000000167 -0.000000371 -0.000000783 14 6 0.000000949 0.000001051 -0.000003422 15 6 0.000000319 -0.000001094 -0.000001705 16 6 0.000000219 -0.000002045 -0.000001298 17 6 0.000000226 0.000001292 -0.000000516 18 6 0.000000223 -0.000000552 -0.000000890 19 6 0.000000240 -0.000002117 -0.000001688 20 6 0.000000358 0.000001319 -0.000000910 21 6 -0.000001060 -0.000003195 0.000003298 22 6 0.000000157 -0.000002505 -0.000001299 23 6 0.000000378 -0.000000379 -0.000001556 24 6 0.000000113 0.000000719 -0.000000246 25 6 -0.000001225 -0.000000726 0.000004890 26 6 0.000000001 0.000000068 -0.000000127 27 6 0.000000117 0.000002624 0.000000311 28 6 -0.000000026 0.000001307 0.000000512 29 6 0.000000048 0.000003882 0.000000890 30 6 0.000000001 0.000003230 0.000001012 31 6 -0.000000151 0.000004476 0.000001705 32 1 0.000000573 -0.000001988 -0.000002807 33 1 -0.000000559 -0.000001671 0.000001670 34 1 -0.000000380 -0.000003388 0.000000520 35 1 0.000000864 0.000002302 -0.000002746 36 1 0.000001043 0.000001338 -0.000003693 37 1 0.000001268 0.000000744 -0.000004749 38 1 -0.000000349 0.000001474 0.000001781 39 1 0.000000195 0.000002601 -0.000000071 40 1 0.000000288 -0.000003439 -0.000002142 41 1 0.000000394 0.000002620 -0.000000771 42 1 -0.000001001 -0.000004583 0.000002596 43 1 0.000000044 -0.000003445 -0.000001192 44 1 -0.000001501 0.000000355 0.000005961 45 1 0.000000038 -0.000001395 -0.000000541 46 1 0.000000187 0.000003126 0.000000172 47 1 -0.000000093 0.000000799 0.000000599 48 1 0.000000056 0.000005356 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= 0.00D+00 DEPred=-1.72D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00228 0.00371 0.00430 0.00588 Eigenvalues --- 0.00785 0.00913 0.01090 0.01540 0.01587 Eigenvalues --- 0.01836 0.01876 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02205 0.02223 0.02236 Eigenvalues --- 0.02245 0.02247 0.02255 0.02281 0.02296 Eigenvalues --- 0.02310 0.02314 0.02319 0.02332 0.02468 Eigenvalues --- 0.02553 0.02660 0.03150 0.03371 0.04076 Eigenvalues --- 0.04857 0.05060 0.05171 0.05517 0.05661 Eigenvalues --- 0.05779 0.05873 0.06149 0.06528 0.07247 Eigenvalues --- 0.07537 0.07889 0.08398 0.09303 0.12757 Eigenvalues --- 0.14774 0.15479 0.15768 0.15957 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16017 0.16023 Eigenvalues --- 0.16032 0.16125 0.16161 0.16965 0.17672 Eigenvalues --- 0.18259 0.18992 0.20980 0.21983 0.22309 Eigenvalues --- 0.22502 0.23048 0.23278 0.23903 0.23987 Eigenvalues --- 0.24657 0.24738 0.24823 0.25005 0.25164 Eigenvalues --- 0.25303 0.25745 0.26565 0.26661 0.27693 Eigenvalues --- 0.28614 0.29694 0.29995 0.31108 0.32030 Eigenvalues --- 0.32870 0.33386 0.33489 0.34828 0.34940 Eigenvalues --- 0.35000 0.35035 0.35324 0.35397 0.35903 Eigenvalues --- 0.35933 0.35970 0.36031 0.36068 0.36116 Eigenvalues --- 0.36208 0.36316 0.36493 0.36574 0.36754 Eigenvalues --- 0.37970 0.40016 0.41662 0.42754 0.42947 Eigenvalues --- 0.43884 0.44325 0.45281 0.46181 0.46975 Eigenvalues --- 0.47204 0.47387 0.47713 0.48110 0.48337 Eigenvalues --- 0.48894 0.49532 0.50144 0.52745 0.53770 Eigenvalues --- 0.54137 0.54851 0.56250 0.58590 0.60992 Eigenvalues --- 0.65643 0.68823 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.56922768D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53648838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.027652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597336 2.605475 2 9 0 -3.552192 -0.914077 1.745988 3 9 0 -6.931274 -0.946162 -1.482582 4 8 0 -0.781812 0.289163 -1.229431 5 7 0 -2.155320 1.985559 0.792025 6 7 0 1.555544 -1.055266 0.244781 7 7 0 -1.943807 2.720314 -0.320350 8 7 0 -3.759600 3.467981 0.783465 9 7 0 8.629792 0.828590 -1.738313 10 6 0 -1.498919 -0.196726 -0.124173 11 6 0 -0.868846 -1.561536 0.269908 12 6 0 -1.356858 0.807934 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487957 -0.938977 15 6 0 0.484338 -1.383578 0.891252 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410413 -0.241554 -1.794936 18 6 0 2.646538 -0.947039 1.074618 19 6 0 -5.262377 -0.941249 0.156318 20 6 0 -4.740101 -0.422366 -2.148876 21 6 0 -3.247925 2.435173 1.424822 22 6 0 2.385731 -1.203374 2.393209 23 6 0 -5.644075 -0.769087 -1.162301 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930769 3.596650 -0.276161 26 6 0 5.115886 -0.571102 1.249849 27 6 0 4.002987 -0.207975 -0.854855 28 6 0 6.321952 -0.210269 0.681424 29 6 0 5.204961 0.153686 -1.433396 30 6 0 6.373603 0.155445 -0.667372 31 6 0 7.618516 0.527050 -1.258889 32 1 0 -1.530341 -1.997881 1.019780 33 1 0 -0.309780 1.097451 1.110581 34 1 0 -1.677495 0.381432 1.984433 35 1 0 -0.088055 -2.064651 -1.668710 36 1 0 -1.750480 -2.615729 -1.401886 37 1 0 -0.402019 -3.464963 -0.634794 38 1 0 -1.000096 1.231856 -1.316847 39 1 0 -2.680052 0.024161 -2.544451 40 1 0 -5.973703 -1.208746 0.922035 41 1 0 -5.077585 -0.298352 -3.166823 42 1 0 -3.619607 1.987754 2.331481 43 1 0 3.059519 -1.180718 3.232075 44 1 0 -3.047985 4.353597 -1.033122 45 1 0 5.093742 -0.861473 2.290913 46 1 0 3.092475 -0.211826 -1.435475 47 1 0 7.227141 -0.212514 1.271153 48 1 0 5.247028 0.436391 -2.475352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828727 7 N 5.862493 4.479447 6.298306 2.843793 1.349808 8 N 7.011580 4.491313 5.888900 4.798318 2.184344 9 N 9.333277 12.789761 15.664033 9.440775 11.138215 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550791 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172328 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235068 9.913312 4.311661 5.633634 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378343 5.783899 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038305 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055692 5.099748 6.617431 25 C 6.978958 4.982159 6.172247 4.057858 2.082776 26 C 4.700954 8.689037 12.358840 6.455209 7.721176 27 C 4.959418 8.021451 10.977113 4.825116 6.741554 28 C 6.071266 9.956273 13.448884 7.373213 8.757742 29 C 6.274978 9.377437 12.186069 5.991778 7.904555 30 C 6.752637 10.270812 13.375270 7.178701 8.844302 31 C 8.176438 11.657223 14.625894 8.403747 10.092639 32 H 2.792563 2.406219 6.044668 3.293906 4.038597 33 H 3.253361 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998423 6.936520 2.492931 5.170397 36 H 4.823345 4.006357 5.443766 3.066995 5.113609 37 H 3.908460 4.700929 7.049417 3.819856 5.900684 38 H 5.137430 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925842 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645770 2.961075 5.841410 4.859875 2.124633 43 H 2.445002 6.781908 11.049840 6.068065 6.570670 44 H 7.934118 5.977128 6.585544 4.657650 3.120195 45 H 4.433386 8.663249 12.603470 6.945424 7.931025 46 H 4.880079 7.400436 10.050722 3.911974 6.109796 47 H 6.772713 10.812571 14.442369 8.405232 9.648403 48 H 7.094057 9.852398 12.296670 6.157995 8.238352 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834677 12.915989 0.000000 10 C 3.194207 2.957285 4.400518 10.307643 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547399 2.418461 3.593634 10.365611 1.543370 13 C 4.628594 3.288606 4.147158 11.729978 1.526363 14 C 2.979505 5.373905 6.881709 10.002838 2.537746 15 C 1.293521 4.919938 6.446723 8.840630 2.524482 16 C 5.496476 4.074240 4.236195 12.846159 2.558862 17 C 5.429852 3.619115 4.531084 12.087802 2.539147 18 C 1.374995 6.038765 7.785613 6.845785 4.380055 19 C 6.819449 4.964591 4.700315 14.132032 3.846636 20 C 6.765006 4.586852 4.969387 13.434564 3.828263 21 C 6.053840 2.197193 1.319030 12.396238 3.519276 22 C 2.308005 6.442331 7.885298 7.758006 4.737199 23 C 7.341409 5.155267 5.028915 14.374548 4.311337 24 C 2.445362 6.791876 8.700610 5.379526 5.486824 25 C 6.483727 1.320611 1.351415 11.976921 4.057462 26 C 3.731034 7.945956 9.762477 4.820352 6.766368 27 C 2.813730 6.650182 8.743826 4.823101 5.550224 28 C 4.860383 8.826927 10.732084 3.501497 7.862264 29 C 4.194768 7.676674 9.811339 3.503989 6.839507 30 C 5.050894 8.710813 10.759164 2.586587 7.899094 31 C 6.443941 9.855419 11.928193 1.159075 9.216238 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977119 2.711326 4.198532 9.386397 2.147920 34 H 3.942465 3.294437 3.912067 10.968088 2.193712 35 H 2.716933 5.306391 7.078377 9.185671 2.804510 36 H 4.009533 5.447977 6.769331 10.941964 2.747256 37 H 3.226817 6.382291 7.832657 10.061112 3.485011 38 H 3.768409 2.024624 4.126309 9.647539 1.926691 39 H 5.185098 3.571823 4.909210 11.367037 2.702149 40 H 7.561203 5.763774 5.176217 14.982999 4.705574 41 H 7.497358 5.199550 5.614902 13.827612 4.698394 42 H 6.355822 3.221359 2.146397 12.959732 3.911458 43 H 3.346880 7.271247 8.608511 7.731107 5.745606 44 H 7.216739 2.096394 2.142592 12.218570 4.891956 45 H 4.091828 8.317150 9.969866 5.620911 7.052496 46 H 2.428334 5.933387 8.087991 5.642346 4.775001 47 H 5.825005 9.759132 11.597084 3.479686 8.836929 48 H 4.821952 7.846556 10.046381 3.484270 7.171937 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704767 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366316 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501131 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621383 8.269687 6.568708 4.715925 27 C 5.179959 5.774588 6.983525 5.293242 4.100222 28 C 7.328223 7.754262 9.364836 7.626029 5.958055 29 C 6.537152 7.042527 8.246544 6.554575 5.481920 30 C 7.501972 7.943345 9.359971 7.624940 6.283418 31 C 8.873259 9.269063 10.655294 8.922744 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899321 2.122760 3.538918 4.878436 40 H 5.158419 5.039432 3.415549 5.669553 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749426 6.231315 5.502953 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334588 6.779748 8.538667 6.892020 4.845436 46 H 4.519083 5.192151 6.137572 4.513488 3.686331 47 H 8.268456 8.647564 10.346990 8.606367 6.854277 48 H 6.995147 7.489894 8.494171 6.867076 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190240 6.804903 4.131265 4.812841 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074607 25 C 4.521424 4.155543 7.319568 5.120152 4.788865 26 C 9.080988 9.059640 2.503940 10.442278 10.426598 27 C 8.057454 7.472842 2.471646 9.349178 8.840930 28 C 10.267252 10.042523 3.769098 11.619241 11.420359 29 C 9.370693 8.632009 3.747967 10.643836 9.987392 30 C 10.402824 9.856772 4.259227 11.716537 11.226893 31 C 11.743522 11.068666 5.686718 13.041324 12.426942 32 H 2.760639 3.813395 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594586 5.440141 5.706281 34 H 2.947667 4.204134 4.614093 4.235903 5.206716 35 H 4.580976 3.791791 4.031489 5.600569 4.956732 36 H 3.415815 2.923452 5.315202 4.191098 3.782416 37 H 4.580931 4.559246 4.307637 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005960 4.173291 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694772 7.032587 4.001135 5.209394 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390811 4.671951 8.060205 5.861202 5.188255 45 H 9.207635 9.455110 2.734136 10.574122 10.798565 46 H 7.291303 6.512882 2.653293 8.536358 7.867815 47 H 11.198415 11.070650 4.643283 12.560334 12.448113 48 H 9.705401 8.710560 4.612886 10.921135 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764664 8.792499 0.000000 24 C 7.847642 2.534264 9.728019 0.000000 25 C 2.083977 7.644013 5.216026 8.073945 0.000000 26 C 8.889412 3.026679 11.028799 1.398222 9.189534 27 C 8.047290 3.762479 9.668255 1.398191 7.930134 28 C 9.956584 4.405712 12.120123 2.416766 10.050993 29 C 9.210096 4.942931 10.891583 2.416757 8.909731 30 C 10.106841 5.207366 12.063344 2.792941 9.928055 31 C 11.354417 6.611673 13.326125 4.220453 11.030667 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768914 6.091359 4.607972 3.877968 34 H 2.645235 4.380469 5.192242 5.889960 4.125361 35 H 6.308973 4.833280 5.727503 4.808718 6.486181 36 H 5.978649 5.788414 4.315966 6.336010 6.422927 37 H 6.866791 4.696290 5.918206 5.337373 7.509299 38 H 3.743989 5.581996 5.059070 5.562383 3.225334 39 H 4.678738 7.179796 3.365265 7.308237 4.239183 40 H 4.578297 8.487904 2.155553 9.943322 5.812654 41 H 5.648276 9.350621 2.135559 9.735986 5.304318 42 H 1.077201 6.800823 4.889289 8.190613 3.140516 43 H 7.491641 1.076197 9.758715 2.940266 8.427011 44 H 3.124390 8.493818 5.744411 8.685437 1.076893 45 H 9.011182 2.731425 11.279801 2.155349 9.531920 46 H 7.442350 4.017645 8.758565 2.137561 7.219970 47 H 10.805595 5.067550 13.111051 3.397110 10.958424 48 H 9.558803 5.880368 11.036005 3.397147 9.038808 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678144 4.915998 6.773048 6.146127 6.979692 34 H 6.899055 6.377838 8.126444 7.687757 8.479582 35 H 6.150583 4.565767 7.074606 5.743901 6.905398 36 H 7.639319 6.260903 8.677015 7.486576 8.615082 37 H 6.509500 5.482743 7.585332 6.720908 7.682283 38 H 6.873414 5.226604 7.725620 6.299108 7.480101 39 H 8.690667 6.897218 9.565422 7.963959 9.247124 40 H 11.112742 10.182986 12.338476 11.505077 12.523705 41 H 11.112527 9.370707 12.031884 10.437426 11.729573 42 H 9.166597 8.548560 10.314484 9.767860 10.593144 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803745 8.399757 10.562399 9.268797 10.321074 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294433 3.328527 0.000000 34 H 9.846632 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215746 4.674944 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980793 2.482550 4.885741 4.825137 1.768737 38 H 8.647577 4.021465 2.527253 3.475706 3.438398 39 H 10.390672 4.256081 4.486579 4.652263 3.442166 40 H 13.875079 4.513951 6.118342 4.702633 6.487325 41 H 12.865166 5.744475 6.555640 6.209522 5.500870 42 H 11.887801 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587261 5.141617 5.891201 44 H 11.334358 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840005 5.867590 6.891182 6.631536 46 H 4.589354 5.530704 4.446566 5.899181 3.688242 47 H 2.664816 8.941153 7.651600 8.952881 8.098475 48 H 2.666825 8.004646 6.646355 8.236608 5.947184 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023008 4.583689 2.405782 0.000000 40 H 5.021536 6.209500 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731793 2.497905 4.283761 42 H 6.214799 6.991694 4.554504 5.339772 4.212590 43 H 6.831468 5.670335 6.556956 8.231807 9.323957 44 H 7.098663 8.263757 3.744278 4.600381 6.581954 45 H 7.972300 6.748430 7.384634 9.197660 11.157184 46 H 5.406856 4.841020 4.341362 5.882820 9.420577 47 H 9.670485 8.509709 8.744792 10.619196 13.242985 48 H 7.709273 7.107739 6.403239 7.938092 11.838645 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447215 0.000000 44 H 5.505687 4.152652 9.280202 0.000000 45 H 11.556811 9.167452 2.264015 10.224181 0.000000 46 H 8.351942 8.005007 4.767164 7.662260 4.279378 47 H 13.080876 11.118337 4.706560 11.477686 2.452030 48 H 10.373795 10.204390 6.322575 9.286107 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338939201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940579632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2650 3. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003401 -0.000001975 2 9 0.000000103 -0.000003723 -0.000001537 3 9 0.000000468 -0.000000402 -0.000001888 4 8 -0.000000008 0.000001396 0.000000482 5 7 -0.000000902 -0.000001906 0.000002862 6 7 0.000000297 0.000000206 -0.000001178 7 7 -0.000000881 -0.000000278 0.000003735 8 7 -0.000001340 -0.000002541 0.000004691 9 7 -0.000000213 0.000005502 0.000002231 10 6 0.000000048 -0.000000372 -0.000000253 11 6 0.000000474 -0.000000694 -0.000002120 12 6 -0.000000446 -0.000001960 0.000001116 13 6 0.000000152 -0.000000399 -0.000000623 14 6 0.000000954 0.000001044 -0.000003410 15 6 0.000000427 -0.000001060 -0.000001770 16 6 0.000000117 -0.000002068 -0.000001297 17 6 0.000000240 0.000001314 -0.000000543 18 6 0.000000135 -0.000000576 -0.000000939 19 6 0.000000323 -0.000002099 -0.000001740 20 6 0.000000269 0.000001312 -0.000000938 21 6 -0.000001061 -0.000003119 0.000003142 22 6 0.000000117 -0.000002507 -0.000001248 23 6 0.000000358 -0.000000411 -0.000001404 24 6 0.000000112 0.000000722 -0.000000249 25 6 -0.000001402 -0.000000592 0.000004939 26 6 0.000000063 0.000000092 -0.000000099 27 6 0.000000107 0.000002621 0.000000254 28 6 -0.000000043 0.000001310 0.000000543 29 6 0.000000037 0.000003857 0.000000881 30 6 -0.000000067 0.000003198 0.000001051 31 6 0.000000048 0.000004552 0.000001600 32 1 0.000000579 -0.000001981 -0.000002814 33 1 -0.000000530 -0.000001669 0.000001662 34 1 -0.000000379 -0.000003384 0.000000512 35 1 0.000000877 0.000002311 -0.000002757 36 1 0.000001031 0.000001340 -0.000003697 37 1 0.000001267 0.000000746 -0.000004749 38 1 -0.000000344 0.000001525 0.000001788 39 1 0.000000240 0.000002625 -0.000000117 40 1 0.000000325 -0.000003435 -0.000002176 41 1 0.000000390 0.000002633 -0.000000801 42 1 -0.000000965 -0.000004542 0.000002522 43 1 0.000000055 -0.000003441 -0.000001178 44 1 -0.000001487 0.000000364 0.000005944 45 1 0.000000030 -0.000001369 -0.000000521 46 1 0.000000177 0.000003102 0.000000169 47 1 -0.000000087 0.000000823 0.000000604 48 1 0.000000064 0.000005335 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005944 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000034 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -2.09D-11 DEPred=-1.03D-12 R= 2.04D+01 Trust test= 2.04D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00226 0.00376 0.00459 0.00598 Eigenvalues --- 0.00792 0.00922 0.01114 0.01530 0.01587 Eigenvalues --- 0.01840 0.01883 0.01956 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02247 0.02248 0.02255 0.02282 0.02296 Eigenvalues --- 0.02314 0.02315 0.02320 0.02333 0.02459 Eigenvalues --- 0.02551 0.02657 0.03166 0.03415 0.04095 Eigenvalues --- 0.04866 0.05171 0.05178 0.05515 0.05666 Eigenvalues --- 0.05779 0.05913 0.06124 0.06551 0.07264 Eigenvalues --- 0.07549 0.07907 0.08399 0.09345 0.12778 Eigenvalues --- 0.14845 0.15517 0.15756 0.15960 0.15996 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16021 Eigenvalues --- 0.16038 0.16122 0.16169 0.16971 0.17666 Eigenvalues --- 0.18266 0.19018 0.21187 0.21982 0.22315 Eigenvalues --- 0.22488 0.23152 0.23269 0.23899 0.24008 Eigenvalues --- 0.24681 0.24738 0.24865 0.25005 0.25166 Eigenvalues --- 0.25308 0.25747 0.26644 0.26714 0.27687 Eigenvalues --- 0.28651 0.29599 0.30052 0.31253 0.32116 Eigenvalues --- 0.33009 0.33415 0.33598 0.34868 0.34943 Eigenvalues --- 0.35002 0.35036 0.35323 0.35447 0.35908 Eigenvalues --- 0.35933 0.35969 0.36035 0.36070 0.36123 Eigenvalues --- 0.36211 0.36305 0.36504 0.36574 0.36815 Eigenvalues --- 0.38000 0.40042 0.41644 0.42791 0.42946 Eigenvalues --- 0.43814 0.44443 0.45300 0.46172 0.46977 Eigenvalues --- 0.47250 0.47422 0.47775 0.48118 0.48338 Eigenvalues --- 0.48910 0.49568 0.50139 0.52762 0.53804 Eigenvalues --- 0.54125 0.54897 0.56409 0.58720 0.61049 Eigenvalues --- 0.65788 0.68800 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.75374614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15670 0.84330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 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D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.320749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597328 2.605475 2 9 0 -3.552193 -0.914086 1.745985 3 9 0 -6.931273 -0.946164 -1.482587 4 8 0 -0.781812 0.289170 -1.229427 5 7 0 -2.155326 1.985558 0.792031 6 7 0 1.555546 -1.055264 0.244780 7 7 0 -1.943811 2.720317 -0.320341 8 7 0 -3.759608 3.467977 0.783471 9 7 0 8.629798 0.828574 -1.738317 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269907 12 6 0 -1.356863 0.807934 1.038788 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487951 -0.938980 15 6 0 0.484339 -1.383574 0.891251 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410412 -0.241547 -1.794936 18 6 0 2.646539 -0.947036 1.074617 19 6 0 -5.262377 -0.941255 0.156314 20 6 0 -4.740100 -0.422361 -2.148877 21 6 0 -3.247934 2.435169 1.424826 22 6 0 2.385731 -1.203367 2.393208 23 6 0 -5.644073 -0.769088 -1.162304 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930775 3.596651 -0.276152 26 6 0 5.115885 -0.571087 1.249852 27 6 0 4.002992 -0.207993 -0.854861 28 6 0 6.321952 -0.210258 0.681426 29 6 0 5.204967 0.153663 -1.433402 30 6 0 6.373606 0.155438 -0.667375 31 6 0 7.618521 0.527038 -1.258892 32 1 0 -1.530339 -1.997881 1.019778 33 1 0 -0.309785 1.097452 1.110588 34 1 0 -1.677500 0.381430 1.984436 35 1 0 -0.088053 -2.064643 -1.668713 36 1 0 -1.750478 -2.615724 -1.401889 37 1 0 -0.402015 -3.464958 -0.634800 38 1 0 -1.000097 1.231863 -1.316839 39 1 0 -2.680051 0.024172 -2.544449 40 1 0 -5.973702 -1.208757 0.922029 41 1 0 -5.077584 -0.298342 -3.166825 42 1 0 -3.619617 1.987746 2.331483 43 1 0 3.059519 -1.180711 3.232074 44 1 0 -3.047990 4.353600 -1.033112 45 1 0 5.093738 -0.861443 2.290920 46 1 0 3.092482 -0.211855 -1.435484 47 1 0 7.227139 -0.212492 1.271159 48 1 0 5.247038 0.436354 -2.475362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946629 3.356963 6.048020 2.974990 0.000000 6 N 2.557928 5.325649 8.661512 3.073114 4.828732 7 N 5.862488 4.479451 6.298307 2.843792 1.349808 8 N 7.011576 4.491317 5.888897 4.798317 2.184344 9 N 9.333277 12.789766 15.664036 9.440780 11.138230 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383418 3.809134 12 C 3.550787 2.878360 6.364608 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235070 9.913313 4.311661 5.633637 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596528 21 C 5.788286 3.378347 5.783896 4.210954 1.340288 22 C 1.712068 5.980094 10.094281 5.038302 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055693 5.099750 6.617438 25 C 6.978953 4.982163 6.172247 4.057857 2.082776 26 C 4.700953 8.689038 12.358840 6.455207 7.721175 27 C 4.959418 8.021458 10.977116 4.825124 6.741573 28 C 6.071266 9.956274 13.448884 7.373212 8.757745 29 C 6.274979 9.377443 12.186072 5.991786 7.904575 30 C 6.752637 10.270817 13.375272 7.178705 8.844314 31 C 8.176438 11.657228 14.625897 8.403752 10.092653 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253354 3.868232 7.398988 2.520279 2.072735 34 H 3.180027 2.291220 6.433108 3.337617 2.055085 35 H 4.377384 4.998420 6.936518 2.492931 5.170397 36 H 4.823347 4.006353 5.443765 3.066996 5.113608 37 H 3.908464 4.700925 7.049416 3.819856 5.900684 38 H 5.137425 4.527602 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905697 40 H 6.925842 2.574770 2.601553 5.816208 4.980014 41 H 8.292878 5.180893 2.586984 4.748930 5.424789 42 H 5.645768 2.961079 5.841406 4.859874 2.124633 43 H 2.445002 6.781909 11.049840 6.068062 6.570668 44 H 7.934112 5.977133 6.585545 4.657649 3.120195 45 H 4.433386 8.663247 12.603469 6.945419 7.931016 46 H 4.880080 7.400445 10.050726 3.911987 6.109823 47 H 6.772713 10.812571 14.442369 8.405230 9.648401 48 H 7.094058 9.852407 12.296674 6.158007 8.238378 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834692 12.916008 0.000000 10 C 3.194210 2.957285 4.400518 10.307649 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365623 1.543370 13 C 4.628596 3.288607 4.147157 11.729982 1.526363 14 C 2.979503 5.373905 6.881708 10.002834 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524482 16 C 5.496477 4.074243 4.236196 12.846164 2.558862 17 C 5.429854 3.619114 4.531080 12.087805 2.539147 18 C 1.374995 6.038766 7.785617 6.845785 4.380056 19 C 6.819450 4.964594 4.700315 14.132036 3.846636 20 C 6.765007 4.586851 4.969382 13.434566 3.828263 21 C 6.053846 2.197193 1.319030 12.396255 3.519275 22 C 2.308005 6.442328 7.885297 7.758006 4.737198 23 C 7.341410 5.155268 5.028913 14.374551 4.311337 24 C 2.445362 6.791881 8.700618 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976937 4.057462 26 C 3.731034 7.945952 9.762476 4.820352 6.766368 27 C 2.813729 6.650201 8.743847 4.823101 5.550231 28 C 4.860383 8.826927 10.732087 3.501497 7.862265 29 C 4.194768 7.676695 9.811362 3.503990 6.839514 30 C 5.050894 8.710825 10.759178 2.586587 7.899098 31 C 6.443941 9.855432 11.928210 1.159075 9.216243 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977125 2.711326 4.198532 9.386411 2.147920 34 H 3.942471 3.294437 3.912067 10.968101 2.193712 35 H 2.716931 5.306390 7.078375 9.185667 2.804510 36 H 4.009532 5.447978 6.769330 10.941961 2.747256 37 H 3.226813 6.382291 7.832656 10.061104 3.485010 38 H 3.768410 2.024624 4.126308 9.647547 1.926691 39 H 5.185100 3.571821 4.909204 11.367040 2.702149 40 H 7.561204 5.763777 5.176219 14.983003 4.705574 41 H 7.497358 5.199549 5.614896 13.827613 4.698394 42 H 6.355828 3.221359 2.146397 12.959750 3.911457 43 H 3.346880 7.271244 8.608511 7.731108 5.745605 44 H 7.216742 2.096394 2.142592 12.218587 4.891956 45 H 4.091829 8.317138 9.969856 5.620910 7.052493 46 H 2.428333 5.933416 8.088020 5.642346 4.775012 47 H 5.825006 9.759127 11.597082 3.479686 8.836928 48 H 4.821951 7.846585 10.046412 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704769 4.808444 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979108 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621383 8.269687 6.568710 4.715925 27 C 5.179959 5.774604 6.983530 5.293234 4.100222 28 C 7.328223 7.754265 9.364837 7.626029 5.958056 29 C 6.537152 7.042543 8.246550 6.554568 5.481920 30 C 7.501972 7.943355 9.359974 7.624937 6.283418 31 C 8.873260 9.269075 10.655298 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158418 5.039433 3.415549 5.669550 6.460480 41 H 5.578553 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749424 6.231314 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334589 6.779742 8.538665 6.892026 4.845437 46 H 4.519082 5.192173 6.137580 4.513476 3.686331 47 H 8.268457 8.647563 10.346989 8.606369 6.854277 48 H 6.995147 7.489915 8.494179 6.867066 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190236 6.804907 4.131264 4.812837 22 C 6.620177 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074608 25 C 4.521427 4.155541 7.319570 5.120154 4.788863 26 C 9.080988 9.059640 2.503940 10.442278 10.426597 27 C 8.057460 7.472846 2.471646 9.349182 8.840933 28 C 10.267253 10.042523 3.769098 11.619242 11.420359 29 C 9.370698 8.632014 3.747967 10.643840 9.987396 30 C 10.402827 9.856775 4.259227 11.716540 11.226895 31 C 11.743526 11.068669 5.686718 13.041327 12.426944 32 H 2.760639 3.813397 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204133 4.614099 4.235902 5.206714 35 H 4.580974 3.791791 4.031489 5.600567 4.956731 36 H 3.415811 2.923454 5.315201 4.191095 3.782417 37 H 4.580929 4.559248 4.307635 5.533358 5.510790 38 H 3.956536 2.865158 4.874896 5.005962 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694768 7.032593 4.001134 5.209388 43 H 7.531523 8.246991 2.209022 8.875337 9.505987 44 H 5.390814 4.671949 8.060206 5.861205 5.188253 45 H 9.207633 9.455108 2.734137 10.574121 10.798563 46 H 7.291311 6.512889 2.653293 8.536365 7.867820 47 H 11.198415 11.070649 4.643283 12.560334 12.448113 48 H 9.705408 8.710566 4.612886 10.921141 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847650 2.534264 9.728020 0.000000 25 C 2.083976 7.644011 5.216026 8.073951 0.000000 26 C 8.889413 3.026678 11.028799 1.398222 9.189531 27 C 8.047310 3.762480 9.668259 1.398191 7.930154 28 C 9.956588 4.405712 12.120124 2.416766 10.050994 29 C 9.210118 4.942932 10.891586 2.416757 8.909753 30 C 10.106855 5.207367 12.063347 2.792942 9.928067 31 C 11.354433 6.611674 13.326128 4.220453 11.030682 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768912 6.091358 4.607980 3.877967 34 H 2.645235 4.380471 5.192241 5.889968 4.125361 35 H 6.308972 4.833281 5.727501 4.808717 6.486180 36 H 5.978647 5.788415 4.315965 6.336009 6.422927 37 H 6.866790 4.696291 5.918205 5.337369 7.509299 38 H 3.743988 5.581992 5.059071 5.562384 3.225333 39 H 4.678733 7.179795 3.365265 7.308238 4.239179 40 H 4.578298 8.487905 2.155553 9.943324 5.812657 41 H 5.648271 9.350621 2.135559 9.735986 5.304314 42 H 1.077201 6.800825 4.889285 8.190622 3.140515 43 H 7.491641 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493815 5.744412 8.685442 1.076893 45 H 9.011174 2.731424 11.279800 2.155349 9.531908 46 H 7.442378 4.017646 8.758570 2.137561 7.220000 47 H 10.805595 5.067550 13.111051 3.397110 10.958420 48 H 9.558832 5.880369 11.036010 3.397147 9.038840 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678144 4.916017 6.773052 6.146147 6.979704 34 H 6.899057 6.377854 8.126449 7.687773 8.479593 35 H 6.150586 4.565759 7.074607 5.743894 6.905395 36 H 7.639321 6.260897 8.677016 7.486569 8.615080 37 H 6.509502 5.482730 7.585331 6.720895 7.682276 38 H 6.873410 5.226615 7.725618 6.299121 7.480106 39 H 8.690666 6.897222 9.565422 7.963963 9.247127 40 H 11.112742 10.182990 12.338477 11.505081 12.523708 41 H 11.112526 9.370710 12.031883 10.437429 11.729575 42 H 9.166600 8.548580 10.314490 9.767881 10.593159 43 H 2.920529 4.305736 4.253358 5.305674 5.289062 44 H 9.803741 8.399777 10.562399 9.268819 10.321086 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294447 3.328526 0.000000 34 H 9.846644 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980786 2.482550 4.885742 4.825138 1.768737 38 H 8.647584 4.021465 2.527252 3.475706 3.438398 39 H 10.390674 4.256083 4.486579 4.652261 3.442167 40 H 13.875083 4.513951 6.118342 4.702632 6.487322 41 H 12.865168 5.744477 6.555640 6.209520 5.500870 42 H 11.887817 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587259 5.141618 5.891202 44 H 11.334373 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867582 6.891178 6.631542 46 H 4.589354 5.530703 4.446594 5.899201 3.688228 47 H 2.664816 8.941154 7.651599 8.952883 8.098478 48 H 2.666825 8.004645 6.646381 8.236628 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023012 4.583692 2.405782 0.000000 40 H 5.021531 6.209497 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214796 6.991693 4.554503 5.339767 4.212590 43 H 6.831468 5.670337 6.556951 8.231806 9.323958 44 H 7.098663 8.263757 3.744278 4.600377 6.581958 45 H 7.972305 6.748439 7.384625 9.197658 11.157183 46 H 5.406846 4.841000 4.341382 5.882827 9.420583 47 H 9.670487 8.509712 8.744787 10.619194 13.242985 48 H 7.709264 7.107721 6.403257 7.938098 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505683 4.152652 9.280198 0.000000 45 H 11.556810 9.167446 2.264012 10.224168 0.000000 46 H 8.351946 8.005033 4.767166 7.662290 4.279379 47 H 13.080875 11.118338 4.706559 11.477680 2.452030 48 H 10.373799 10.204417 6.322576 9.286140 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336754691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938395125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3340 2780. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000003399 -0.000002003 2 9 0.000000101 -0.000003712 -0.000001518 3 9 0.000000458 -0.000000401 -0.000001884 4 8 -0.000000004 0.000001422 0.000000475 5 7 -0.000000909 -0.000001873 0.000002787 6 7 0.000000294 0.000000211 -0.000001194 7 7 -0.000000946 -0.000000281 0.000003764 8 7 -0.000001356 -0.000002498 0.000004698 9 7 -0.000000175 0.000005528 0.000002210 10 6 0.000000040 -0.000000373 -0.000000243 11 6 0.000000480 -0.000000689 -0.000002140 12 6 -0.000000440 -0.000001954 0.000001157 13 6 0.000000153 -0.000000393 -0.000000665 14 6 0.000000955 0.000001051 -0.000003414 15 6 0.000000396 -0.000001073 -0.000001734 16 6 0.000000136 -0.000002059 -0.000001305 17 6 0.000000246 0.000001296 -0.000000530 18 6 0.000000138 -0.000000573 -0.000000925 19 6 0.000000314 -0.000002096 -0.000001717 20 6 0.000000293 0.000001309 -0.000000934 21 6 -0.000001028 -0.000003165 0.000003223 22 6 0.000000131 -0.000002516 -0.000001238 23 6 0.000000358 -0.000000403 -0.000001443 24 6 0.000000137 0.000000722 -0.000000248 25 6 -0.000001324 -0.000000625 0.000004879 26 6 0.000000082 0.000000073 -0.000000101 27 6 0.000000127 0.000002648 0.000000233 28 6 -0.000000023 0.000001317 0.000000455 29 6 0.000000105 0.000003888 0.000000923 30 6 -0.000000019 0.000003226 0.000001023 31 6 -0.000000141 0.000004478 0.000001695 32 1 0.000000573 -0.000001985 -0.000002807 33 1 -0.000000543 -0.000001670 0.000001666 34 1 -0.000000372 -0.000003379 0.000000496 35 1 0.000000869 0.000002305 -0.000002749 36 1 0.000001035 0.000001338 -0.000003696 37 1 0.000001268 0.000000741 -0.000004747 38 1 -0.000000354 0.000001508 0.000001774 39 1 0.000000229 0.000002612 -0.000000108 40 1 0.000000312 -0.000003429 -0.000002169 41 1 0.000000392 0.000002624 -0.000000799 42 1 -0.000000970 -0.000004553 0.000002533 43 1 0.000000056 -0.000003442 -0.000001183 44 1 -0.000001495 0.000000367 0.000005939 45 1 0.000000031 -0.000001404 -0.000000532 46 1 0.000000172 0.000003128 0.000000178 47 1 -0.000000105 0.000000793 0.000000595 48 1 0.000000047 0.000005359 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 3.32D-11 DEPred=-8.32D-12 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00252 0.00368 0.00428 0.00592 Eigenvalues --- 0.00784 0.00913 0.01095 0.01544 0.01586 Eigenvalues --- 0.01835 0.01875 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02224 0.02236 Eigenvalues --- 0.02245 0.02247 0.02255 0.02282 0.02296 Eigenvalues --- 0.02311 0.02315 0.02319 0.02332 0.02466 Eigenvalues --- 0.02553 0.02662 0.03156 0.03354 0.04081 Eigenvalues --- 0.04852 0.05028 0.05170 0.05518 0.05662 Eigenvalues --- 0.05779 0.05871 0.06096 0.06531 0.07244 Eigenvalues --- 0.07524 0.07891 0.08398 0.09305 0.12759 Eigenvalues --- 0.14746 0.15489 0.15763 0.15955 0.15996 Eigenvalues --- 0.16000 0.16002 0.16008 0.16017 0.16023 Eigenvalues --- 0.16033 0.16127 0.16165 0.16962 0.17677 Eigenvalues --- 0.18255 0.18983 0.20963 0.21976 0.22301 Eigenvalues --- 0.22493 0.23052 0.23265 0.23906 0.23990 Eigenvalues --- 0.24649 0.24738 0.24829 0.25006 0.25172 Eigenvalues --- 0.25307 0.25746 0.26607 0.26643 0.27671 Eigenvalues --- 0.28616 0.29679 0.30013 0.31138 0.32045 Eigenvalues --- 0.32944 0.33373 0.33520 0.34812 0.34942 Eigenvalues --- 0.35001 0.35035 0.35323 0.35406 0.35906 Eigenvalues --- 0.35933 0.35969 0.36030 0.36067 0.36120 Eigenvalues --- 0.36209 0.36324 0.36503 0.36576 0.36771 Eigenvalues --- 0.37969 0.40042 0.41678 0.42824 0.42949 Eigenvalues --- 0.43772 0.44370 0.45288 0.46177 0.46919 Eigenvalues --- 0.47198 0.47388 0.47713 0.48115 0.48337 Eigenvalues --- 0.48914 0.49560 0.50132 0.52747 0.53719 Eigenvalues --- 0.54127 0.54883 0.56338 0.58620 0.61008 Eigenvalues --- 0.65682 0.68758 1.29070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.02968293D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59166490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86812 D6 -0.79136 0.00000 0.00000 -0.00000 -0.00000 -0.79136 D7 1.33324 0.00000 0.00000 -0.00000 -0.00000 1.33324 D8 3.02527 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 D14 -2.24868 0.00000 0.00000 0.00000 0.00000 -2.24868 D15 -0.17876 0.00000 0.00000 0.00000 0.00000 -0.17876 D16 -0.02246 -0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13150 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13590 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00000 0.00000 -0.90424 D31 1.24492 0.00000 0.00000 0.00000 0.00000 1.24492 D32 -2.98759 0.00000 0.00000 0.00000 0.00000 -2.98758 D33 -2.96559 0.00000 0.00000 0.00000 0.00000 -2.96559 D34 -0.81643 0.00000 0.00000 0.00000 0.00000 -0.81643 D35 1.23425 0.00000 0.00000 0.00000 0.00000 1.23425 D36 1.19046 0.00000 0.00000 0.00000 0.00000 1.19046 D37 -2.94357 -0.00000 0.00000 0.00000 0.00000 -2.94356 D38 -0.89289 0.00000 0.00000 0.00000 0.00000 -0.89288 D39 1.28855 0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79373 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11199 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19255 D51 -1.94645 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92810 0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21609 0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12870 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85593 0.00000 0.00000 0.00001 0.00001 1.85594 D64 -1.27466 0.00000 0.00000 0.00001 0.00001 -1.27465 D65 -2.26968 0.00000 0.00000 0.00001 0.00001 -2.26966 D66 0.88293 0.00000 0.00000 0.00001 0.00001 0.88294 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-0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03077 0.00000 0.00000 0.00003 0.00003 -3.03074 D90 0.11121 0.00000 0.00000 0.00003 0.00003 0.11124 D91 0.11731 0.00000 0.00000 0.00003 0.00003 0.11735 D92 -3.02389 0.00000 0.00000 0.00003 0.00003 -3.02385 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.091205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597345 2.605476 2 9 0 -3.552191 -0.914061 1.745992 3 9 0 -6.931276 -0.946160 -1.482575 4 8 0 -0.781811 0.289153 -1.229437 5 7 0 -2.155313 1.985560 0.792016 6 7 0 1.555542 -1.055268 0.244783 7 7 0 -1.943801 2.720311 -0.320362 8 7 0 -3.759589 3.467985 0.783456 9 7 0 8.629785 0.828612 -1.738307 10 6 0 -1.498917 -0.196730 -0.124175 11 6 0 -0.868848 -1.561540 0.269910 12 6 0 -1.356852 0.807934 1.038777 13 6 0 -2.968061 -0.400400 -0.484618 14 6 0 -0.773314 -2.487965 -0.938972 15 6 0 0.484336 -1.383582 0.891254 16 6 0 -3.928508 -0.752137 0.455814 17 6 0 -3.410413 -0.241564 -1.794936 18 6 0 2.646536 -0.947043 1.074619 19 6 0 -5.262378 -0.941240 0.156324 20 6 0 -4.740102 -0.422375 -2.148874 21 6 0 -3.247915 2.435179 1.424815 22 6 0 2.385730 -1.203382 2.393210 23 6 0 -5.644076 -0.769086 -1.162296 24 6 0 3.940026 -0.573323 0.493293 25 6 0 -2.930762 3.596649 -0.276173 26 6 0 5.115888 -0.571126 1.249845 27 6 0 4.002979 -0.207948 -0.854845 28 6 0 6.321953 -0.210287 0.681420 29 6 0 5.204952 0.153719 -1.433385 30 6 0 6.373597 0.155456 -0.667368 31 6 0 7.618510 0.527067 -1.258883 32 1 0 -1.530344 -1.997881 1.019783 33 1 0 -0.309773 1.097450 1.110570 34 1 0 -1.677486 0.381437 1.984429 35 1 0 -0.088057 -2.064663 -1.668706 36 1 0 -1.750484 -2.615737 -1.401882 37 1 0 -0.402025 -3.464971 -0.634786 38 1 0 -1.000095 1.231846 -1.316857 39 1 0 -2.680052 0.024144 -2.544454 40 1 0 -5.973703 -1.208729 0.922043 41 1 0 -5.077587 -0.298367 -3.166822 42 1 0 -3.619594 1.987763 2.331476 43 1 0 3.059519 -1.180726 3.232075 44 1 0 -3.047979 4.353594 -1.033136 45 1 0 5.093747 -0.861521 2.290902 46 1 0 3.092463 -0.211782 -1.435461 47 1 0 7.227145 -0.212550 1.271145 48 1 0 5.247015 0.436446 -2.475335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534385 4.239800 6.277420 0.000000 5 N 4.946640 3.356954 6.048022 2.974992 0.000000 6 N 2.557928 5.325646 8.661510 3.073111 4.828721 7 N 5.862501 4.479441 6.298305 2.843794 1.349808 8 N 7.011584 4.491304 5.888902 4.798320 2.184344 9 N 9.333276 12.789753 15.664030 9.440768 11.138195 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130236 6.340578 2.383418 3.809134 12 C 3.550797 2.878356 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172333 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798571 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279060 17 C 6.194446 3.607011 3.604234 2.740620 3.636987 18 C 2.535219 6.235066 9.913311 4.311662 5.633629 19 C 6.509652 2.335064 2.339067 4.848678 4.315566 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788293 3.378335 5.783902 4.210956 1.340288 22 C 1.712068 5.980093 10.094280 5.038309 5.775313 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603859 11.055690 5.099747 6.617422 25 C 6.978965 4.982151 6.172247 4.057860 2.082776 26 C 4.700954 8.689036 12.358840 6.455213 7.721179 27 C 4.959417 8.021442 10.977109 4.825105 6.741527 28 C 6.071266 9.956271 13.448883 7.373214 8.757740 29 C 6.274978 9.377427 12.186065 5.991767 7.904527 30 C 6.752637 10.270806 13.375268 7.178695 8.844286 31 C 8.176438 11.657216 14.625892 8.403741 10.092621 32 H 2.792562 2.406223 6.044665 3.293906 4.038596 33 H 3.253370 3.868231 7.398989 2.520277 2.072735 34 H 3.180032 2.291219 6.433112 3.337617 2.055085 35 H 4.377380 4.998427 6.936523 2.492931 5.170397 36 H 4.823343 4.006364 5.443768 3.066994 5.113609 37 H 3.908455 4.700935 7.049417 3.819856 5.900684 38 H 5.137438 4.527599 6.320607 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905705 40 H 6.925842 2.574770 2.601553 5.816207 4.980009 41 H 8.292878 5.180893 2.586984 4.748930 5.424796 42 H 5.645771 2.961067 5.841414 4.859876 2.124632 43 H 2.445003 6.781907 11.049839 6.068069 6.570672 44 H 7.934125 5.977120 6.585543 4.657652 3.120195 45 H 4.433387 8.663252 12.603471 6.945432 7.931040 46 H 4.880078 7.400423 10.050716 3.911954 6.109756 47 H 6.772713 10.812571 14.442370 8.405236 9.648408 48 H 7.094057 9.852386 12.296664 6.157979 8.238313 6 7 8 9 10 6 N 0.000000 7 N 5.178783 0.000000 8 N 7.000043 2.252669 0.000000 9 N 7.584627 10.834658 12.915966 0.000000 10 C 3.194204 2.957285 4.400519 10.307636 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547392 2.418461 3.593634 10.365594 1.543370 13 C 4.628592 3.288605 4.147159 11.729972 1.526363 14 C 2.979508 5.373905 6.881711 10.002844 2.537746 15 C 1.293521 4.919939 6.446722 8.840629 2.524482 16 C 5.496474 4.074236 4.236191 12.846153 2.558862 17 C 5.429851 3.619118 4.531091 12.087797 2.539147 18 C 1.374995 6.038763 7.785608 6.845785 4.380053 19 C 6.819447 4.964588 4.700312 14.132027 3.846636 20 C 6.765004 4.586854 4.969393 13.434561 3.828263 21 C 6.053833 2.197193 1.319030 12.396215 3.519276 22 C 2.308005 6.442335 7.885298 7.758005 4.737200 23 C 7.341408 5.155266 5.028917 14.374544 4.311337 24 C 2.445362 6.791869 8.700600 5.379525 5.486821 25 C 6.483722 1.320611 1.351415 11.976899 4.057462 26 C 3.731033 7.945962 9.762480 4.820352 6.766369 27 C 2.813731 6.650155 8.743796 4.823100 5.550213 28 C 4.860382 8.826928 10.732082 3.501497 7.862263 29 C 4.194769 7.676645 9.811307 3.503989 6.839496 30 C 5.050894 8.710799 10.759145 2.586587 7.899087 31 C 6.443941 9.855401 11.928172 1.159075 9.216231 32 H 3.318409 4.922222 5.907713 10.900658 2.133957 33 H 2.977110 2.711326 4.198532 9.386377 2.147920 34 H 3.942456 3.294437 3.912067 10.968070 2.193712 35 H 2.716935 5.306392 7.078379 9.185676 2.804510 36 H 4.009535 5.447977 6.769333 10.941970 2.747256 37 H 3.226822 6.382292 7.832658 10.061124 3.485011 38 H 3.768407 2.024626 4.126311 9.647529 1.926691 39 H 5.185096 3.571829 4.909219 11.367033 2.702149 40 H 7.561201 5.763769 5.176211 14.982993 4.705574 41 H 7.497356 5.199554 5.614911 13.827610 4.698394 42 H 6.355813 3.221359 2.146398 12.959709 3.911458 43 H 3.346880 7.271252 8.608512 7.731106 5.745608 44 H 7.216735 2.096394 2.142592 12.218548 4.891957 45 H 4.091826 8.317169 9.969883 5.620911 7.052501 46 H 2.428336 5.933344 8.087948 5.642346 4.774984 47 H 5.825004 9.759141 11.597090 3.479686 8.836930 48 H 4.821953 7.846514 10.046336 3.484270 7.171922 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861836 4.479009 17 C 3.530648 3.653558 1.392063 3.568373 4.867124 18 C 3.658291 4.371310 5.852670 4.257272 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704766 4.808447 2.431123 4.633135 6.120544 21 C 4.792444 2.524494 3.429980 5.995706 5.366313 22 C 3.902430 4.459462 6.131049 4.767929 2.429741 23 C 5.047969 5.070700 2.785001 5.169985 6.492465 24 C 4.914443 5.501122 6.979104 5.285151 3.571651 25 C 5.581810 3.461678 4.002654 6.489716 6.150486 26 C 6.144775 6.621383 8.269688 6.568705 4.715924 27 C 5.179959 5.774565 6.983517 5.293253 4.100222 28 C 7.328222 7.754258 9.364836 7.626028 5.958055 29 C 6.537153 7.042503 8.246536 6.554586 5.481920 30 C 7.501972 7.943331 9.359966 7.624945 6.283418 31 C 8.873259 9.269048 10.655288 8.922750 7.692210 32 H 1.091000 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893621 4.194910 2.997299 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419914 2.688817 3.745827 3.730918 39 H 3.703443 3.899324 2.122760 3.538914 4.878435 40 H 5.158420 5.039432 3.415549 5.669557 6.460480 41 H 5.578550 5.723184 3.413903 5.318310 6.969983 42 H 4.941074 2.860606 3.749427 6.231315 5.502949 43 H 4.934725 5.316922 7.124215 5.813529 3.485995 44 H 6.437029 4.441220 4.786200 7.210402 7.006833 45 H 6.334586 6.779759 8.538671 6.892011 4.845434 46 H 4.519084 5.192117 6.137560 4.513507 3.686332 47 H 8.268455 8.647566 10.346991 8.606362 6.854276 48 H 6.995148 7.489863 8.494160 6.867092 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190246 6.804896 4.131263 4.812847 22 C 6.620176 7.215327 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870655 7.705519 1.466535 9.215919 9.074606 25 C 4.521420 4.155548 7.319565 5.120148 4.788870 26 C 9.080988 9.059642 2.503940 10.442278 10.426598 27 C 8.057447 7.472836 2.471646 9.349172 8.840925 28 C 10.267251 10.042523 3.769098 11.619240 11.420359 29 C 9.370685 8.632003 3.747967 10.643829 9.987387 30 C 10.402819 9.856769 4.259227 11.716532 11.226890 31 C 11.743516 11.068662 5.686718 13.041319 12.426939 32 H 2.760639 3.813391 4.307388 3.973680 4.777568 33 H 4.116420 4.455209 3.594581 5.440141 5.706282 34 H 2.947669 4.204137 4.614085 4.235905 5.206719 35 H 4.580980 3.791790 4.031490 5.600573 4.956733 36 H 3.415820 2.923449 5.315203 4.191103 3.782413 37 H 4.580934 4.559244 4.307639 5.533363 5.510787 38 H 3.956533 2.865157 4.874899 5.005958 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694777 7.032579 4.001135 5.209399 43 H 7.531523 8.246993 2.209022 8.875335 9.505988 44 H 5.390806 4.671955 8.060204 5.861198 5.188259 45 H 9.207638 9.455113 2.734136 10.574125 10.798568 46 H 7.291292 6.512873 2.653293 8.536349 7.867807 47 H 11.198416 11.070652 4.643283 12.560334 12.448115 48 H 9.705390 8.710551 4.612886 10.921126 10.029290 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792498 0.000000 24 C 7.847631 2.534264 9.728017 0.000000 25 C 2.083977 7.644017 5.216026 8.073938 0.000000 26 C 8.889413 3.026680 11.028800 1.398222 9.189540 27 C 8.047262 3.762478 9.668250 1.398191 7.930106 28 C 9.956580 4.405713 12.120123 2.416766 10.050994 29 C 9.210066 4.942930 10.891577 2.416757 8.909699 30 C 10.106822 5.207366 12.063341 2.792941 9.928038 31 C 11.354396 6.611673 13.326121 4.220452 11.030647 32 H 4.771385 4.225301 4.816035 5.677280 5.910959 33 H 3.243600 3.768917 6.091359 4.607962 3.877968 34 H 2.645235 4.380466 5.192245 5.889949 4.125361 35 H 6.308974 4.833279 5.727505 4.808720 6.486183 36 H 5.978650 5.788414 4.315968 6.336012 6.422928 37 H 6.866791 4.696288 5.918206 5.337378 7.509300 38 H 3.743991 5.582002 5.059068 5.562380 3.225336 39 H 4.678745 7.179797 3.365265 7.308236 4.239192 40 H 4.578293 8.487903 2.155553 9.943320 5.812647 41 H 5.648284 9.350621 2.135559 9.735985 5.304325 42 H 1.077201 6.800819 4.889292 8.190601 3.140516 43 H 7.491640 1.076197 9.758714 2.940265 8.427015 44 H 3.124390 8.493823 5.744410 8.685431 1.076893 45 H 9.011196 2.731427 11.279803 2.155349 9.531941 46 H 7.442310 4.017644 8.758557 2.137561 7.219926 47 H 10.805598 5.067551 13.111052 3.397110 10.958433 48 H 9.558762 5.880367 11.035998 3.397147 9.038763 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484091 8.363948 33 H 5.678146 4.915969 6.773045 6.146098 6.979675 34 H 6.899052 6.377816 8.126438 7.687734 8.479566 35 H 6.150580 4.565778 7.074604 5.743913 6.905402 36 H 7.639316 6.260913 8.677014 7.486585 8.615087 37 H 6.509496 5.482762 7.585331 6.720928 7.682292 38 H 6.873420 5.226586 7.725622 6.299091 7.480093 39 H 8.690669 6.897212 9.565422 7.963953 9.247122 40 H 11.112741 10.182980 12.338474 11.505070 12.523700 41 H 11.112528 9.370704 12.031884 10.437423 11.729572 42 H 9.166596 8.548532 10.314478 9.767830 10.593125 43 H 2.920531 4.305733 4.253359 5.305671 5.289060 44 H 9.803753 8.399729 10.562402 9.268765 10.321058 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294415 3.328529 0.000000 34 H 9.846615 2.571643 1.773962 0.000000 35 H 8.141019 3.051660 4.215743 4.674942 0.000000 36 H 9.883102 2.508917 4.709120 4.522773 1.771593 37 H 8.980804 2.482550 4.885741 4.825136 1.768737 38 H 8.647567 4.021465 2.527253 3.475707 3.438398 39 H 10.390668 4.256077 4.486580 4.652265 3.442163 40 H 13.875074 4.513951 6.118342 4.702634 6.487329 41 H 12.865164 5.744471 6.555642 6.209525 5.500869 42 H 11.887779 4.687308 3.638432 2.544112 6.700401 43 H 6.623418 5.160312 4.587265 5.141614 5.891200 44 H 11.334339 6.845357 4.764002 5.173198 7.096415 45 H 4.572043 6.840003 5.867605 6.891188 6.631527 46 H 4.589354 5.530707 4.446524 5.899150 3.688263 47 H 2.664816 8.941152 7.651603 8.952880 8.098471 48 H 2.666825 8.004648 6.646318 8.236579 5.947200 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.023001 4.583684 2.405783 0.000000 40 H 5.021541 6.209504 5.975438 4.938088 0.000000 41 H 4.422085 6.188657 4.731793 2.497905 4.283761 42 H 6.214800 6.991693 4.554505 5.339778 4.212587 43 H 6.831467 5.670333 6.556962 8.231808 9.323955 44 H 7.098664 8.263759 3.744280 4.600390 6.581947 45 H 7.972291 6.748416 7.384648 9.197664 11.157186 46 H 5.406872 4.841051 4.341332 5.882810 9.420568 47 H 9.670481 8.509703 8.744799 10.619198 13.242985 48 H 7.709288 7.107766 6.403212 7.938083 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389271 7.447211 0.000000 44 H 5.505694 4.152652 9.280208 0.000000 45 H 11.556814 9.167463 2.264019 10.224204 0.000000 46 H 8.351936 8.004969 4.767162 7.662216 4.279378 47 H 13.080877 11.118338 4.706562 11.477698 2.452031 48 H 10.373790 10.204351 6.322572 9.286060 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342138530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943778947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3290 2938. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000003433 -0.000002001 2 9 0.000000120 -0.000003741 -0.000001486 3 9 0.000000473 -0.000000402 -0.000001874 4 8 -0.000000033 0.000001419 0.000000500 5 7 -0.000000778 -0.000001848 0.000002745 6 7 0.000000306 0.000000212 -0.000001164 7 7 -0.000000941 -0.000000250 0.000003723 8 7 -0.000001409 -0.000002488 0.000004673 9 7 -0.000000148 0.000005524 0.000002201 10 6 0.000000042 -0.000000354 -0.000000286 11 6 0.000000489 -0.000000671 -0.000002100 12 6 -0.000000444 -0.000001963 0.000001107 13 6 0.000000163 -0.000000377 -0.000000727 14 6 0.000000968 0.000001042 -0.000003430 15 6 0.000000367 -0.000001057 -0.000001766 16 6 0.000000176 -0.000002057 -0.000001300 17 6 0.000000217 0.000001312 -0.000000536 18 6 0.000000207 -0.000000587 -0.000000921 19 6 0.000000289 -0.000002113 -0.000001697 20 6 0.000000345 0.000001323 -0.000000912 21 6 -0.000001128 -0.000003137 0.000003166 22 6 0.000000131 -0.000002469 -0.000001280 23 6 0.000000319 -0.000000395 -0.000001530 24 6 0.000000120 0.000000720 -0.000000239 25 6 -0.000001279 -0.000000707 0.000004973 26 6 0.000000009 0.000000087 -0.000000113 27 6 0.000000106 0.000002607 0.000000284 28 6 -0.000000045 0.000001306 0.000000555 29 6 0.000000030 0.000003857 0.000000889 30 6 -0.000000016 0.000003224 0.000001012 31 6 -0.000000073 0.000004506 0.000001656 32 1 0.000000581 -0.000001981 -0.000002814 33 1 -0.000000544 -0.000001673 0.000001658 34 1 -0.000000389 -0.000003392 0.000000528 35 1 0.000000868 0.000002303 -0.000002749 36 1 0.000001039 0.000001342 -0.000003691 37 1 0.000001265 0.000000744 -0.000004746 38 1 -0.000000335 0.000001499 0.000001808 39 1 0.000000208 0.000002608 -0.000000077 40 1 0.000000293 -0.000003443 -0.000002152 41 1 0.000000391 0.000002626 -0.000000778 42 1 -0.000000990 -0.000004527 0.000002588 43 1 0.000000046 -0.000003443 -0.000001191 44 1 -0.000001487 0.000000349 0.000005961 45 1 0.000000035 -0.000001365 -0.000000537 46 1 0.000000183 0.000003105 0.000000175 47 1 -0.000000085 0.000000817 0.000000602 48 1 0.000000062 0.000005340 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -3.77D-11 DEPred=-5.09D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00222 0.00373 0.00450 0.00599 Eigenvalues --- 0.00795 0.00918 0.01109 0.01534 0.01586 Eigenvalues --- 0.01837 0.01881 0.01956 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02246 0.02248 0.02255 0.02281 0.02296 Eigenvalues --- 0.02313 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02551 0.02662 0.03169 0.03393 0.04094 Eigenvalues --- 0.04861 0.05122 0.05175 0.05517 0.05665 Eigenvalues --- 0.05778 0.05907 0.06094 0.06562 0.07250 Eigenvalues --- 0.07535 0.07906 0.08400 0.09342 0.12768 Eigenvalues --- 0.14789 0.15512 0.15747 0.15944 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16017 0.16020 Eigenvalues --- 0.16033 0.16124 0.16167 0.16957 0.17670 Eigenvalues --- 0.18262 0.18986 0.21188 0.21970 0.22285 Eigenvalues --- 0.22478 0.23132 0.23245 0.23896 0.23997 Eigenvalues --- 0.24625 0.24738 0.24855 0.25005 0.25170 Eigenvalues --- 0.25309 0.25747 0.26620 0.26737 0.27697 Eigenvalues --- 0.28647 0.29598 0.30067 0.31236 0.32098 Eigenvalues --- 0.33007 0.33406 0.33592 0.34850 0.34943 Eigenvalues --- 0.35004 0.35032 0.35325 0.35453 0.35907 Eigenvalues --- 0.35933 0.35969 0.36033 0.36071 0.36123 Eigenvalues --- 0.36207 0.36315 0.36503 0.36577 0.36803 Eigenvalues --- 0.37958 0.40077 0.41665 0.42789 0.42947 Eigenvalues --- 0.43796 0.44383 0.45290 0.46179 0.46920 Eigenvalues --- 0.47240 0.47424 0.47752 0.48113 0.48339 Eigenvalues --- 0.48909 0.49581 0.50152 0.52755 0.53719 Eigenvalues --- 0.54120 0.54841 0.56435 0.58730 0.61024 Eigenvalues --- 0.65707 0.68704 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.03923591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40550792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04477 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06806 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00002 0.00002 -2.86810 D6 -0.79136 0.00000 0.00000 0.00002 0.00002 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33326 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 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0.00000 -0.00001 -0.00001 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00001 0.00001 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.458824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597292 2.605476 2 9 0 -3.552199 -0.914121 1.745974 3 9 0 -6.931264 -0.946177 -1.482614 4 8 0 -0.781813 0.289199 -1.229408 5 7 0 -2.155352 1.985556 0.792056 6 7 0 1.555553 -1.055257 0.244776 7 7 0 -1.943825 2.720335 -0.320302 8 7 0 -3.759648 3.467961 0.783491 9 7 0 8.629822 0.828503 -1.738340 10 6 0 -1.498923 -0.196711 -0.124161 11 6 0 -0.868839 -1.561520 0.269905 12 6 0 -1.356883 0.807935 1.038809 13 6 0 -2.968062 -0.400393 -0.484618 14 6 0 -0.773299 -2.487928 -0.938990 15 6 0 0.484345 -1.383557 0.891249 16 6 0 -3.928509 -0.752168 0.455798 17 6 0 -3.410408 -0.241525 -1.794935 18 6 0 2.646545 -0.947020 1.074614 19 6 0 -5.262375 -0.941281 0.156295 20 6 0 -4.740093 -0.422344 -2.148885 21 6 0 -3.247974 2.435148 1.424839 22 6 0 2.385734 -1.203337 2.393208 23 6 0 -5.644067 -0.769095 -1.162322 24 6 0 3.940040 -0.573320 0.493284 25 6 0 -2.930798 3.596659 -0.276116 26 6 0 5.115885 -0.571035 1.249860 27 6 0 4.003014 -0.208058 -0.854884 28 6 0 6.321955 -0.210224 0.681429 29 6 0 5.204993 0.153580 -1.433430 30 6 0 6.373623 0.155404 -0.667390 31 6 0 7.618541 0.526985 -1.258911 32 1 0 -1.530329 -1.997878 1.019774 33 1 0 -0.309808 1.097461 1.110621 34 1 0 -1.677526 0.381420 1.984450 35 1 0 -0.088051 -2.064607 -1.668721 36 1 0 -1.750470 -2.615705 -1.401896 37 1 0 -0.401996 -3.464933 -0.634819 38 1 0 -1.000095 1.231894 -1.316806 39 1 0 -2.680046 0.024213 -2.544441 40 1 0 -5.973700 -1.208801 0.922004 41 1 0 -5.077574 -0.298311 -3.166832 42 1 0 -3.619669 1.987707 2.331482 43 1 0 3.059521 -1.180675 3.232074 44 1 0 -3.048008 4.353619 -1.033065 45 1 0 5.093729 -0.861334 2.290944 46 1 0 3.092511 -0.211956 -1.435519 47 1 0 7.227135 -0.212418 1.271174 48 1 0 5.247072 0.436219 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946609 3.356973 6.048018 2.974988 0.000000 6 N 2.557928 5.325659 8.661514 3.073119 4.828755 7 N 5.862461 4.479467 6.298319 2.843794 1.349808 8 N 7.011559 4.491330 5.888888 4.798311 2.184344 9 N 9.333279 12.789793 15.664043 9.440801 11.138296 10 C 3.794055 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550767 2.878362 6.364606 2.396789 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825446 14 C 3.952969 4.172311 6.371267 2.792284 4.991858 15 C 1.745331 4.152663 7.798575 2.983027 4.281210 16 C 5.202571 1.353659 3.579332 3.718341 3.279069 17 C 6.194440 3.607011 3.604234 2.740621 3.636974 18 C 2.535220 6.235081 9.913316 4.311658 5.633654 19 C 6.509653 2.335064 2.339067 4.848680 4.315572 20 C 7.344469 4.101569 2.349372 4.125496 4.596521 21 C 5.788272 3.378354 5.783880 4.210947 1.340287 22 C 1.712068 5.980100 10.094284 5.038289 5.775308 23 C 7.453292 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603881 11.055697 5.099754 6.617470 25 C 6.978930 4.982180 6.172254 4.057855 2.082777 26 C 4.700953 8.689046 12.358841 6.455200 7.721181 27 C 4.959420 8.021485 10.977125 4.825152 6.741648 28 C 6.071266 9.956287 13.448886 7.373211 8.757764 29 C 6.274981 9.377473 12.186082 5.991816 7.904657 30 C 6.752639 10.270839 13.375278 7.178720 8.844368 31 C 8.176440 11.657253 14.625904 8.403770 10.092714 32 H 2.792564 2.406212 6.044677 3.293907 4.038597 33 H 3.253324 3.868233 7.398986 2.520280 2.072735 34 H 3.180016 2.291221 6.433103 3.337617 2.055085 35 H 4.377394 4.998408 6.936503 2.492931 5.170394 36 H 4.823353 4.006333 5.443754 3.067005 5.113605 37 H 3.908482 4.700914 7.049413 3.819857 5.900683 38 H 5.137397 4.527608 6.320620 0.971575 2.519905 39 H 6.387571 4.477586 4.487982 2.324396 3.905686 40 H 6.925844 2.574769 2.601555 5.816208 4.980019 41 H 8.292877 5.180893 2.586983 4.748931 5.424779 42 H 5.645762 2.961077 5.841376 4.859865 2.124632 43 H 2.445002 6.781916 11.049844 6.068047 6.570663 44 H 7.934087 5.977152 6.585561 4.657649 3.120196 45 H 4.433385 8.663246 12.603467 6.945400 7.930991 46 H 4.880084 7.400480 10.050739 3.912036 6.109928 47 H 6.772712 10.812579 14.442368 8.405223 9.648405 48 H 7.094060 9.852442 12.296687 6.158050 8.238484 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000076 2.252669 0.000000 9 N 7.584628 10.834752 12.916088 0.000000 10 C 3.194220 2.957290 4.400515 10.307672 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365676 1.543369 13 C 4.628602 3.288617 4.147152 11.730000 1.526363 14 C 2.979496 5.373909 6.881702 10.002817 2.537745 15 C 1.293521 4.919938 6.446728 8.840630 2.524482 16 C 5.496483 4.074258 4.236200 12.846184 2.558862 17 C 5.429857 3.619119 4.531064 12.087816 2.539147 18 C 1.374995 6.038773 7.785635 6.845786 4.380061 19 C 6.819455 4.964610 4.700317 14.132053 3.846636 20 C 6.765009 4.586858 4.969364 13.434574 3.828263 21 C 6.053870 2.197193 1.319030 12.396332 3.519270 22 C 2.308005 6.442314 7.885298 7.758008 4.737193 23 C 7.341413 5.155280 5.028904 14.374562 4.311337 24 C 2.445362 6.791903 8.700653 5.379527 5.486838 25 C 6.483748 1.320611 1.351415 11.977008 4.057464 26 C 3.731036 7.945944 9.762483 4.820352 6.766368 27 C 2.813728 6.650274 8.743929 4.823101 5.550261 28 C 4.860385 8.826934 10.732110 3.501497 7.862271 29 C 4.194767 7.676775 9.811454 3.503990 6.839545 30 C 5.050895 8.710871 10.759240 2.586587 7.899118 31 C 6.443942 9.855486 11.928282 1.159075 9.216265 32 H 3.318407 4.922227 5.907715 10.900655 2.133958 33 H 2.977155 2.711322 4.198532 9.386474 2.147920 34 H 3.942500 3.294437 3.912067 10.968156 2.193712 35 H 2.716927 5.306392 7.078367 9.185653 2.804507 36 H 4.009528 5.447986 6.769321 10.941947 2.747256 37 H 3.226798 6.382295 7.832653 10.061068 3.485010 38 H 3.768413 2.024624 4.126303 9.647576 1.926693 39 H 5.185102 3.571818 4.909182 11.367048 2.702150 40 H 7.561208 5.763795 5.176227 14.983020 4.705573 41 H 7.497360 5.199552 5.614872 13.827617 4.698395 42 H 6.355855 3.221359 2.146397 12.959831 3.911448 43 H 3.346879 7.271226 8.608510 7.731110 5.745599 44 H 7.216757 2.096394 2.142591 12.218656 4.891960 45 H 4.091833 8.317097 9.969828 5.620910 7.052483 46 H 2.428330 5.933525 8.088132 5.642345 4.775056 47 H 5.825008 9.759115 11.597086 3.479687 8.836928 48 H 4.821949 7.846696 10.046535 3.484271 7.171987 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861819 4.479012 17 C 3.530655 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371337 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872737 5.810383 20 C 4.704772 4.808440 2.431123 4.633135 6.120547 21 C 4.792443 2.524493 3.429966 5.995696 5.366323 22 C 3.902430 4.459461 6.131047 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169975 6.492469 24 C 4.914443 5.501168 6.979116 5.285138 3.571651 25 C 5.581812 3.461678 4.002659 6.489714 6.150487 26 C 6.144778 6.621392 8.269688 6.568716 4.715927 27 C 5.179958 5.774669 6.983551 5.293207 4.100221 28 C 7.328225 7.754284 9.364842 7.626030 5.958056 29 C 6.537152 7.042610 8.246572 6.554541 5.481920 30 C 7.501973 7.943401 9.359989 7.624923 6.283419 31 C 8.873261 9.269125 10.655314 8.922725 7.692211 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714527 1.085801 2.893616 4.194911 2.997318 35 H 2.149651 4.146342 3.530747 1.086864 2.710150 36 H 2.164139 4.222945 2.689152 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419909 2.688827 3.745831 3.730905 39 H 3.703453 3.899315 2.122760 3.538927 4.878437 40 H 5.158415 5.039432 3.415549 5.669536 6.460482 41 H 5.578558 5.723176 3.413903 5.318316 6.969987 42 H 4.941070 2.860606 3.749405 6.231301 5.502965 43 H 4.934724 5.316917 7.124212 5.813535 3.485995 44 H 6.437032 4.441221 4.786211 7.210403 7.006831 45 H 6.334593 6.779726 8.538658 6.892045 4.845440 46 H 4.519081 5.192262 6.137611 4.513433 3.686330 47 H 8.268459 8.647571 10.346989 8.606376 6.854279 48 H 6.995145 7.489999 8.494208 6.867028 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779702 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190216 6.804930 4.131257 4.812815 22 C 6.620180 7.215323 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215932 9.074610 25 C 4.521440 4.155537 7.319580 5.120169 4.788861 26 C 9.080992 9.059637 2.503940 10.442282 10.426595 27 C 8.057481 7.472860 2.471646 9.349200 8.840943 28 C 10.267261 10.042522 3.769098 11.619248 11.420359 29 C 9.370721 8.632029 3.747967 10.643859 9.987406 30 C 10.402844 9.856783 4.259228 11.716553 11.226900 31 C 11.743544 11.068678 5.686719 13.041342 12.426951 32 H 2.760640 3.813406 4.307387 3.973685 4.777583 33 H 4.116421 4.455206 3.594611 5.440140 5.706278 34 H 2.947665 4.204128 4.614124 4.235899 5.206709 35 H 4.580960 3.791782 4.031489 5.600552 4.956720 36 H 3.415795 2.923458 5.315200 4.191078 3.782416 37 H 4.580921 4.559251 4.307627 5.533351 5.510792 38 H 3.956543 2.865166 4.874889 5.005971 4.173301 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858478 8.625570 1.078824 3.401568 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334740 4.694740 7.032623 4.001112 5.209356 43 H 7.531527 8.246988 2.209022 8.875342 9.505986 44 H 5.390831 4.671951 8.060212 5.861225 5.188259 45 H 9.207630 9.455099 2.734137 10.574120 10.798557 46 H 7.291340 6.512911 2.653294 8.536388 7.867836 47 H 11.198418 11.070645 4.643283 12.560337 12.448109 48 H 9.705437 8.710588 4.612886 10.921164 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764645 8.792501 0.000000 24 C 7.847689 2.534265 9.728025 0.000000 25 C 2.083976 7.644001 5.216033 8.073977 0.000000 26 C 8.889426 3.026677 11.028800 1.398222 9.189526 27 C 8.047391 3.762483 9.668270 1.398191 7.930232 28 C 9.956616 4.405712 12.120126 2.416767 10.051005 29 C 9.210206 4.942934 10.891599 2.416757 8.909840 30 C 10.106917 5.207368 12.063355 2.792942 9.928120 31 C 11.354504 6.611675 13.326137 4.220454 11.030745 32 H 4.771384 4.225300 4.816046 5.677278 5.910964 33 H 3.243603 3.768905 6.091356 4.608017 3.877965 34 H 2.645235 4.380481 5.192236 5.890004 4.125362 35 H 6.308964 4.833287 5.727487 4.808712 6.486176 36 H 5.978634 5.788418 4.315955 6.336003 6.422929 37 H 6.866785 4.696297 5.918202 5.337351 7.509300 38 H 3.743982 5.581970 5.059081 5.562387 3.225331 39 H 4.678710 7.179789 3.365266 7.308238 4.239167 40 H 4.578296 8.487910 2.155554 9.943333 5.812675 41 H 5.648245 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800841 4.889255 8.190667 3.140515 43 H 7.491647 1.076197 9.758718 2.940267 8.426995 44 H 3.124390 8.493801 5.744426 8.685463 1.076893 45 H 9.011156 2.731420 11.279797 2.155350 9.531869 46 H 7.442484 4.017650 8.758587 2.137561 7.220112 47 H 10.805606 5.067548 13.111050 3.397111 10.958411 48 H 9.558945 5.880372 11.036027 3.397147 9.038961 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110293 8.060307 7.484086 8.363946 33 H 5.678153 4.916098 6.773074 6.146229 6.979759 34 H 6.899074 6.377917 8.126476 7.687839 8.479642 35 H 6.150595 4.565733 7.074611 5.743869 6.905385 36 H 7.639327 6.260875 8.677017 7.486547 8.615069 37 H 6.509506 5.482680 7.585326 6.720844 7.682246 38 H 6.873394 5.226656 7.725612 6.299165 7.480126 39 H 8.690660 6.897234 9.565418 7.963976 9.247132 40 H 11.112747 10.183007 12.338484 11.505100 12.523722 41 H 11.112523 9.370716 12.031881 10.437436 11.729577 42 H 9.166623 8.548661 10.314527 9.767970 10.593226 43 H 2.920525 4.305740 4.253356 5.305678 5.289064 44 H 9.803729 8.399854 10.562403 9.268907 10.321136 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294507 3.328521 0.000000 34 H 9.846697 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215755 4.674948 0.000000 36 H 9.883082 2.508916 4.709124 4.522767 1.771593 37 H 8.980752 2.482552 4.885745 4.825140 1.768737 38 H 8.647609 4.021465 2.527246 3.475703 3.438399 39 H 10.390681 4.256093 4.486576 4.652257 3.442163 40 H 13.875099 4.513951 6.118341 4.702628 6.487305 41 H 12.865170 5.744489 6.555637 6.209514 5.500861 42 H 11.887893 4.687303 3.638436 2.544113 6.700388 43 H 6.623422 5.160311 4.587248 5.141626 5.891209 44 H 11.334434 6.845365 4.764000 5.173198 7.096409 45 H 4.572043 6.840010 5.867559 6.891173 6.631565 46 H 4.589354 5.530699 4.446704 5.899283 3.688180 47 H 2.664816 8.941154 7.651606 8.952898 8.098490 48 H 2.666825 8.004640 6.646483 8.236708 5.947134 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921010 4.783619 0.000000 39 H 3.023026 4.583700 2.405788 0.000000 40 H 5.021510 6.209486 5.975450 4.938089 0.000000 41 H 4.422096 6.188668 4.731803 2.497906 4.283761 42 H 6.214774 6.991684 4.554495 5.339740 4.212572 43 H 6.831471 5.670344 6.556926 8.231799 9.323964 44 H 7.098670 8.263760 3.744278 4.600370 6.581982 45 H 7.972323 6.748467 7.384589 9.197647 11.157182 46 H 5.406811 4.840925 4.341454 5.882848 9.420605 47 H 9.670495 8.509718 8.744770 10.619187 13.242989 48 H 7.709232 7.107652 6.403323 7.938118 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130483 0.000000 43 H 10.389268 7.447234 0.000000 44 H 5.505684 4.152651 9.280180 0.000000 45 H 11.556804 9.167441 2.264002 10.224120 0.000000 46 H 8.351958 8.005135 4.767172 7.662403 4.279379 47 H 13.080869 11.118362 4.706555 11.477664 2.452029 48 H 10.373810 10.204527 6.322581 9.286265 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327358961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928999395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2889 1140. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003462 -0.000002171 2 9 0.000000061 -0.000003700 -0.000001674 3 9 0.000000604 -0.000000390 -0.000001770 4 8 0.000000047 0.000001329 0.000000564 5 7 -0.000000782 -0.000001558 0.000002587 6 7 0.000000522 0.000000255 -0.000001433 7 7 -0.000000893 -0.000000597 0.000003878 8 7 -0.000001469 -0.000002518 0.000004699 9 7 -0.000000038 0.000005683 0.000002136 10 6 -0.000000046 -0.000000347 -0.000000459 11 6 0.000000417 -0.000000700 -0.000002082 12 6 -0.000000361 -0.000001740 0.000001124 13 6 0.000000270 -0.000000352 -0.000000683 14 6 0.000000956 0.000000996 -0.000003410 15 6 0.000000056 -0.000001171 -0.000001344 16 6 -0.000000134 -0.000002170 -0.000001182 17 6 0.000000329 0.000001254 -0.000000444 18 6 0.000000056 -0.000000636 -0.000000906 19 6 0.000000769 -0.000002054 -0.000001459 20 6 0.000000232 0.000001329 -0.000000889 21 6 -0.000001137 -0.000003159 0.000003381 22 6 0.000000256 -0.000002385 -0.000001275 23 6 0.000000060 -0.000000425 -0.000001727 24 6 0.000000199 0.000000726 -0.000000165 25 6 -0.000001317 -0.000000596 0.000004987 26 6 -0.000000045 0.000000005 -0.000000032 27 6 0.000000184 0.000002676 0.000000238 28 6 0.000000229 0.000001371 0.000000418 29 6 -0.000000010 0.000003934 0.000000803 30 6 -0.000000047 0.000003265 0.000001053 31 6 -0.000000320 0.000004231 0.000001835 32 1 0.000000594 -0.000001942 -0.000002920 33 1 -0.000000606 -0.000001661 0.000001704 34 1 -0.000000390 -0.000003432 0.000000467 35 1 0.000000898 0.000002299 -0.000002779 36 1 0.000001062 0.000001338 -0.000003684 37 1 0.000001278 0.000000754 -0.000004737 38 1 -0.000000473 0.000001516 0.000001697 39 1 0.000000222 0.000002627 -0.000000120 40 1 0.000000193 -0.000003418 -0.000002248 41 1 0.000000434 0.000002612 -0.000000836 42 1 -0.000000950 -0.000004515 0.000002580 43 1 0.000000024 -0.000003452 -0.000001175 44 1 -0.000001417 0.000000313 0.000005910 45 1 0.000000017 -0.000001411 -0.000000577 46 1 0.000000176 0.000003125 0.000000196 47 1 -0.000000138 0.000000802 0.000000565 48 1 0.000000069 0.000005353 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000073 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= 5.91D-11 DEPred=-2.46D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00258 0.00368 0.00428 0.00594 Eigenvalues --- 0.00784 0.00912 0.01094 0.01542 0.01586 Eigenvalues --- 0.01838 0.01876 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02207 0.02226 0.02236 Eigenvalues --- 0.02246 0.02247 0.02255 0.02282 0.02296 Eigenvalues --- 0.02312 0.02315 0.02319 0.02332 0.02465 Eigenvalues --- 0.02553 0.02656 0.03169 0.03359 0.04091 Eigenvalues --- 0.04851 0.05033 0.05172 0.05518 0.05664 Eigenvalues --- 0.05780 0.05898 0.06106 0.06546 0.07241 Eigenvalues --- 0.07533 0.07900 0.08404 0.09317 0.12755 Eigenvalues --- 0.14726 0.15502 0.15759 0.15948 0.15997 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16025 Eigenvalues --- 0.16030 0.16129 0.16165 0.16957 0.17681 Eigenvalues --- 0.18255 0.18973 0.21203 0.21978 0.22313 Eigenvalues --- 0.22483 0.23119 0.23239 0.23908 0.24007 Eigenvalues --- 0.24649 0.24740 0.24852 0.25006 0.25172 Eigenvalues --- 0.25316 0.25747 0.26616 0.26690 0.27728 Eigenvalues --- 0.28622 0.29666 0.30053 0.31198 0.32117 Eigenvalues --- 0.32974 0.33373 0.33540 0.34853 0.34941 Eigenvalues --- 0.35003 0.35037 0.35329 0.35428 0.35905 Eigenvalues --- 0.35933 0.35970 0.36032 0.36068 0.36121 Eigenvalues --- 0.36209 0.36321 0.36496 0.36577 0.36789 Eigenvalues --- 0.38006 0.40055 0.41663 0.42806 0.42949 Eigenvalues --- 0.43779 0.44407 0.45303 0.46173 0.46855 Eigenvalues --- 0.47235 0.47399 0.47736 0.48116 0.48337 Eigenvalues --- 0.48946 0.49578 0.50133 0.52731 0.53686 Eigenvalues --- 0.54121 0.54883 0.56416 0.58656 0.60987 Eigenvalues --- 0.65594 0.68722 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.45521582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47096 0.52904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.691115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597329 2.605474 2 9 0 -3.552192 -0.914088 1.745984 3 9 0 -6.931273 -0.946163 -1.482587 4 8 0 -0.781813 0.289171 -1.229428 5 7 0 -2.155327 1.985558 0.792033 6 7 0 1.555546 -1.055264 0.244779 7 7 0 -1.943812 2.720317 -0.320340 8 7 0 -3.759609 3.467977 0.783474 9 7 0 8.629800 0.828571 -1.738317 10 6 0 -1.498920 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269905 12 6 0 -1.356863 0.807933 1.038788 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487950 -0.938983 15 6 0 0.484339 -1.383574 0.891250 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410413 -0.241546 -1.794935 18 6 0 2.646539 -0.947035 1.074616 19 6 0 -5.262377 -0.941256 0.156314 20 6 0 -4.740101 -0.422359 -2.148877 21 6 0 -3.247934 2.435168 1.424829 22 6 0 2.385731 -1.203367 2.393207 23 6 0 -5.644074 -0.769087 -1.162304 24 6 0 3.940031 -0.573322 0.493289 25 6 0 -2.930777 3.596651 -0.276149 26 6 0 5.115884 -0.571080 1.249854 27 6 0 4.002994 -0.208001 -0.854863 28 6 0 6.321952 -0.210252 0.681428 29 6 0 5.204970 0.153655 -1.433405 30 6 0 6.373608 0.155436 -0.667375 31 6 0 7.618522 0.527035 -1.258892 32 1 0 -1.530338 -1.997882 1.019776 33 1 0 -0.309785 1.097452 1.110588 34 1 0 -1.677500 0.381428 1.984436 35 1 0 -0.088053 -2.064640 -1.668715 36 1 0 -1.750477 -2.615723 -1.401892 37 1 0 -0.402014 -3.464956 -0.634803 38 1 0 -1.000097 1.231864 -1.316839 39 1 0 -2.680052 0.024175 -2.544448 40 1 0 -5.973702 -1.208759 0.922029 41 1 0 -5.077586 -0.298340 -3.166824 42 1 0 -3.619616 1.987745 2.331486 43 1 0 3.059519 -1.180711 3.232074 44 1 0 -3.047993 4.353601 -1.033108 45 1 0 5.093735 -0.861428 2.290925 46 1 0 3.092486 -0.211868 -1.435488 47 1 0 7.227137 -0.212479 1.271163 48 1 0 5.247042 0.436340 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946628 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073115 4.828733 7 N 5.862487 4.479451 6.298307 2.843793 1.349808 8 N 7.011575 4.491318 5.888898 4.798317 2.184344 9 N 9.333277 12.789767 15.664038 9.440782 11.138233 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550786 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792281 4.991860 15 C 1.745330 4.152658 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235069 9.913313 4.311661 5.633637 19 C 6.509651 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788285 3.378348 5.783897 4.210954 1.340288 22 C 1.712068 5.980093 10.094281 5.038302 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055693 5.099751 6.617439 25 C 6.978953 4.982163 6.172246 4.057858 2.082776 26 C 4.700953 8.689036 12.358840 6.455207 7.721172 27 C 4.959418 8.021459 10.977118 4.825128 6.741579 28 C 6.071266 9.956273 13.448884 7.373212 8.757743 29 C 6.274979 9.377445 12.186075 5.991789 7.904581 30 C 6.752638 10.270817 13.375274 7.178707 8.844316 31 C 8.176438 11.657229 14.625898 8.403754 10.092656 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253354 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998420 6.936519 2.492931 5.170397 36 H 4.823347 4.006353 5.443766 3.066996 5.113608 37 H 3.908465 4.700925 7.049417 3.819856 5.900684 38 H 5.137424 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905697 40 H 6.925841 2.574770 2.601552 5.816207 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645767 2.961080 5.841408 4.859875 2.124632 43 H 2.445002 6.781907 11.049840 6.068062 6.570668 44 H 7.934112 5.977133 6.585544 4.657650 3.120195 45 H 4.433386 8.663244 12.603468 6.945418 7.931009 46 H 4.880081 7.400448 10.050729 3.911993 6.109833 47 H 6.772713 10.812569 14.442369 8.405230 9.648397 48 H 7.094058 9.852409 12.296678 6.158012 8.238388 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834696 12.916011 0.000000 10 C 3.194210 2.957285 4.400518 10.307650 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365624 1.543370 13 C 4.628596 3.288607 4.147158 11.729984 1.526363 14 C 2.979503 5.373905 6.881709 10.002833 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496477 4.074243 4.236197 12.846165 2.558862 17 C 5.429854 3.619114 4.531080 12.087807 2.539147 18 C 1.374995 6.038767 7.785617 6.845785 4.380056 19 C 6.819450 4.964594 4.700316 14.132038 3.846636 20 C 6.765008 4.586850 4.969382 13.434569 3.828263 21 C 6.053846 2.197193 1.319030 12.396257 3.519276 22 C 2.308005 6.442328 7.885296 7.758006 4.737198 23 C 7.341410 5.155268 5.028913 14.374553 4.311337 24 C 2.445362 6.791882 8.700618 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976942 4.057462 26 C 3.731035 7.945950 9.762472 4.820352 6.766367 27 C 2.813729 6.650208 8.743853 4.823101 5.550234 28 C 4.860384 8.826926 10.732085 3.501497 7.862264 29 C 4.194768 7.676702 9.811369 3.503989 6.839517 30 C 5.050895 8.710828 10.759181 2.586587 7.899099 31 C 6.443941 9.855436 11.928213 1.159075 9.216245 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977125 2.711326 4.198532 9.386413 2.147920 34 H 3.942471 3.294437 3.912067 10.968102 2.193712 35 H 2.716931 5.306390 7.078376 9.185667 2.804510 36 H 4.009532 5.447977 6.769330 10.941960 2.747255 37 H 3.226813 6.382291 7.832657 10.061103 3.485010 38 H 3.768411 2.024624 4.126308 9.647550 1.926691 39 H 5.185101 3.571820 4.909204 11.367043 2.702149 40 H 7.561204 5.763777 5.176220 14.983004 4.705574 41 H 7.497359 5.199548 5.614896 13.827616 4.698394 42 H 6.355828 3.221359 2.146397 12.959751 3.911458 43 H 3.346880 7.271244 8.608510 7.731108 5.745605 44 H 7.216743 2.096394 2.142592 12.218592 4.891956 45 H 4.091830 8.317132 9.969848 5.620910 7.052491 46 H 2.428332 5.933428 8.088032 5.642346 4.775017 47 H 5.825006 9.759123 11.597077 3.479686 8.836927 48 H 4.821951 7.846596 10.046423 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861830 4.479009 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704769 4.808444 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621381 8.269687 6.568712 4.715926 27 C 5.179959 5.774609 6.983533 5.293232 4.100222 28 C 7.328224 7.754263 9.364837 7.626031 5.958056 29 C 6.537152 7.042547 8.246552 6.554566 5.481920 30 C 7.501973 7.943357 9.359976 7.624936 6.283418 31 C 8.873260 9.269076 10.655299 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703448 3.899320 2.122760 3.538922 4.878438 40 H 5.158418 5.039433 3.415549 5.669550 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941076 2.860607 3.749425 6.231315 5.502955 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779737 8.538663 6.892029 4.845437 46 H 4.519082 5.192181 6.137584 4.513472 3.686331 47 H 8.268457 8.647560 10.346989 8.606371 6.854278 48 H 6.995147 7.489921 8.494183 6.867063 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739341 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190236 6.804907 4.131265 4.812837 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870660 7.705523 1.466535 9.215923 9.074609 25 C 4.521427 4.155540 7.319570 5.120155 4.788862 26 C 9.080987 9.059640 2.503940 10.442278 10.426598 27 C 8.057462 7.472849 2.471646 9.349184 8.840936 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370701 8.632017 3.747967 10.643843 9.987399 30 C 10.402828 9.856777 4.259227 11.716541 11.226897 31 C 11.743527 11.068671 5.686718 13.041329 12.426946 32 H 2.760638 3.813397 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204132 4.614098 4.235902 5.206714 35 H 4.580974 3.791792 4.031489 5.600567 4.956733 36 H 3.415812 2.923454 5.315202 4.191095 3.782417 37 H 4.580929 4.559248 4.307635 5.533358 5.510791 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334758 4.694769 7.032592 4.001136 5.209390 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390814 4.671948 8.060207 5.861205 5.188252 45 H 9.207631 9.455107 2.734137 10.574119 10.798563 46 H 7.291314 6.512893 2.653293 8.536368 7.867824 47 H 11.198414 11.070649 4.643283 12.560333 12.448113 48 H 9.705411 8.710571 4.612886 10.921144 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764661 8.792498 0.000000 24 C 7.847650 2.534264 9.728021 0.000000 25 C 2.083976 7.644011 5.216026 8.073953 0.000000 26 C 8.889409 3.026678 11.028799 1.398222 9.189528 27 C 8.047316 3.762480 9.668261 1.398191 7.930162 28 C 9.956585 4.405712 12.120124 2.416766 10.050992 29 C 9.210124 4.942932 10.891589 2.416757 8.909761 30 C 10.106857 5.207367 12.063348 2.792942 9.928071 31 C 11.354435 6.611674 13.326129 4.220453 11.030686 32 H 4.771387 4.225301 4.816038 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607981 3.877968 34 H 2.645235 4.380470 5.192241 5.889968 4.125361 35 H 6.308973 4.833282 5.727502 4.808717 6.486181 36 H 5.978647 5.788415 4.315966 6.336009 6.422927 37 H 6.866790 4.696292 5.918206 5.337369 7.509299 38 H 3.743989 5.581992 5.059072 5.562386 3.225333 39 H 4.678733 7.179796 3.365266 7.308239 4.239178 40 H 4.578299 8.487904 2.155553 9.943324 5.812657 41 H 5.648271 9.350621 2.135559 9.735988 5.304313 42 H 1.077201 6.800823 4.889287 8.190622 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493815 5.744411 8.685444 1.076893 45 H 9.011166 2.731423 11.279799 2.155349 9.531901 46 H 7.442388 4.017647 8.758573 2.137561 7.220012 47 H 10.805589 5.067549 13.111051 3.397110 10.958415 48 H 9.558841 5.880370 11.036013 3.397147 9.038852 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678141 4.916022 6.773050 6.146152 6.979706 34 H 6.899054 6.377857 8.126447 7.687777 8.479593 35 H 6.150588 4.565757 7.074608 5.743892 6.905395 36 H 7.639322 6.260895 8.677017 7.486568 8.615079 37 H 6.509505 5.482727 7.585334 6.720892 7.682275 38 H 6.873409 5.226620 7.725618 6.299126 7.480109 39 H 8.690667 6.897225 9.565423 7.963967 9.247129 40 H 11.112741 10.182992 12.338476 11.505083 12.523709 41 H 11.112527 9.370713 12.031885 10.437432 11.729577 42 H 9.166595 8.548585 10.314487 9.767886 10.593160 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803738 8.399786 10.562398 9.268828 10.321090 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294449 3.328526 0.000000 34 H 9.846644 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980785 2.482550 4.885742 4.825137 1.768737 38 H 8.647586 4.021465 2.527252 3.475706 3.438398 39 H 10.390677 4.256084 4.486578 4.652261 3.442168 40 H 13.875084 4.513950 6.118342 4.702632 6.487322 41 H 12.865170 5.744477 6.555639 6.209520 5.500871 42 H 11.887818 4.687311 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587258 5.141617 5.891202 44 H 11.334378 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840007 5.867576 6.891173 6.631545 46 H 4.589354 5.530703 4.446603 5.899207 3.688223 47 H 2.664816 8.941154 7.651595 8.952879 8.098481 48 H 2.666825 8.004644 6.646388 8.236633 5.947169 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023012 4.583693 2.405782 0.000000 40 H 5.021532 6.209497 5.975442 4.938088 0.000000 41 H 4.422092 6.188664 4.731794 2.497905 4.283761 42 H 6.214797 6.991694 4.554504 5.339768 4.212591 43 H 6.831468 5.670337 6.556951 8.231806 9.323956 44 H 7.098663 8.263757 3.744278 4.600376 6.581958 45 H 7.972308 6.748445 7.384621 9.197657 11.157181 46 H 5.406842 4.840993 4.341391 5.882832 9.420586 47 H 9.670490 8.509716 8.744786 10.619195 13.242984 48 H 7.709261 7.107716 6.403264 7.938103 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.389270 7.447215 0.000000 44 H 5.505682 4.152652 9.280198 0.000000 45 H 11.556810 9.167438 2.264010 10.224161 0.000000 46 H 8.351950 8.005042 4.767167 7.662303 4.279379 47 H 13.080875 11.118333 4.706558 11.477676 2.452030 48 H 10.373803 10.204425 6.322577 9.286153 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336051232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937691680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3411 1536. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000003379 -0.000002016 2 9 0.000000115 -0.000003728 -0.000001441 3 9 0.000000458 -0.000000404 -0.000001875 4 8 -0.000000003 0.000001442 0.000000469 5 7 -0.000000820 -0.000001885 0.000002689 6 7 0.000000339 0.000000202 -0.000001208 7 7 -0.000000990 -0.000000174 0.000003759 8 7 -0.000001367 -0.000002441 0.000004611 9 7 -0.000000141 0.000005517 0.000002195 10 6 0.000000058 -0.000000365 -0.000000231 11 6 0.000000498 -0.000000688 -0.000002164 12 6 -0.000000413 -0.000001975 0.000001177 13 6 0.000000195 -0.000000365 -0.000000761 14 6 0.000000956 0.000001062 -0.000003420 15 6 0.000000320 -0.000001086 -0.000001702 16 6 0.000000172 -0.000002051 -0.000001289 17 6 0.000000190 0.000001297 -0.000000565 18 6 0.000000214 -0.000000554 -0.000000881 19 6 0.000000223 -0.000002121 -0.000001726 20 6 0.000000338 0.000001314 -0.000000895 21 6 -0.000001099 -0.000003162 0.000003284 22 6 0.000000140 -0.000002507 -0.000001278 23 6 0.000000383 -0.000000386 -0.000001533 24 6 0.000000129 0.000000722 -0.000000239 25 6 -0.000001264 -0.000000709 0.000004902 26 6 0.000000008 0.000000084 -0.000000120 27 6 0.000000109 0.000002612 0.000000304 28 6 -0.000000038 0.000001314 0.000000527 29 6 0.000000057 0.000003870 0.000000879 30 6 -0.000000007 0.000003226 0.000001025 31 6 -0.000000123 0.000004500 0.000001679 32 1 0.000000562 -0.000001995 -0.000002791 33 1 -0.000000557 -0.000001668 0.000001667 34 1 -0.000000377 -0.000003385 0.000000508 35 1 0.000000863 0.000002302 -0.000002744 36 1 0.000001034 0.000001337 -0.000003698 37 1 0.000001270 0.000000737 -0.000004745 38 1 -0.000000355 0.000001498 0.000001779 39 1 0.000000205 0.000002613 -0.000000077 40 1 0.000000299 -0.000003443 -0.000002146 41 1 0.000000397 0.000002626 -0.000000770 42 1 -0.000001001 -0.000004601 0.000002582 43 1 0.000000042 -0.000003441 -0.000001204 44 1 -0.000001492 0.000000352 0.000005960 45 1 0.000000034 -0.000001378 -0.000000541 46 1 0.000000184 0.000003113 0.000000165 47 1 -0.000000093 0.000000814 0.000000600 48 1 0.000000060 0.000005340 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -1.32D-11 DEPred=-2.69D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00217 0.00374 0.00456 0.00600 Eigenvalues --- 0.00793 0.00922 0.01133 0.01533 0.01587 Eigenvalues --- 0.01841 0.01884 0.01956 0.02117 0.02121 Eigenvalues --- 0.02180 0.02186 0.02207 0.02226 0.02237 Eigenvalues --- 0.02246 0.02249 0.02255 0.02282 0.02296 Eigenvalues --- 0.02314 0.02315 0.02320 0.02333 0.02461 Eigenvalues --- 0.02551 0.02663 0.03179 0.03402 0.04096 Eigenvalues --- 0.04867 0.05173 0.05181 0.05518 0.05668 Eigenvalues --- 0.05780 0.05937 0.06136 0.06556 0.07280 Eigenvalues --- 0.07553 0.07915 0.08414 0.09354 0.12769 Eigenvalues --- 0.14861 0.15539 0.15757 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16009 0.16018 0.16025 Eigenvalues --- 0.16038 0.16125 0.16171 0.17000 0.17678 Eigenvalues --- 0.18262 0.19015 0.21335 0.21986 0.22311 Eigenvalues --- 0.22486 0.23164 0.23309 0.23901 0.24037 Eigenvalues --- 0.24727 0.24745 0.24865 0.25007 0.25168 Eigenvalues --- 0.25311 0.25750 0.26638 0.26763 0.27771 Eigenvalues --- 0.28657 0.29656 0.30081 0.31282 0.32133 Eigenvalues --- 0.33015 0.33408 0.33620 0.34867 0.34942 Eigenvalues --- 0.35007 0.35041 0.35331 0.35466 0.35909 Eigenvalues --- 0.35933 0.35970 0.36039 0.36072 0.36125 Eigenvalues --- 0.36210 0.36318 0.36504 0.36578 0.36798 Eigenvalues --- 0.38010 0.40105 0.41702 0.42810 0.42949 Eigenvalues --- 0.43814 0.44403 0.45290 0.46188 0.47010 Eigenvalues --- 0.47244 0.47419 0.47800 0.48117 0.48341 Eigenvalues --- 0.48919 0.49588 0.50175 0.52750 0.53818 Eigenvalues --- 0.54156 0.55026 0.56477 0.58759 0.61010 Eigenvalues --- 0.65887 0.68914 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.34209531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64614 0.35386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.811310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597316 2.605475 2 9 0 -3.552194 -0.914100 1.745980 3 9 0 -6.931269 -0.946169 -1.482597 4 8 0 -0.781813 0.289182 -1.229421 5 7 0 -2.155336 1.985558 0.792042 6 7 0 1.555548 -1.055261 0.244778 7 7 0 -1.943818 2.720323 -0.320326 8 7 0 -3.759624 3.467971 0.783482 9 7 0 8.629808 0.828546 -1.738325 10 6 0 -1.498921 -0.196718 -0.124168 11 6 0 -0.868843 -1.561528 0.269905 12 6 0 -1.356870 0.807934 1.038796 13 6 0 -2.968062 -0.400395 -0.484618 14 6 0 -0.773304 -2.487942 -0.938985 15 6 0 0.484341 -1.383568 0.891250 16 6 0 -3.928509 -0.752157 0.455804 17 6 0 -3.410411 -0.241538 -1.794936 18 6 0 2.646541 -0.947030 1.074615 19 6 0 -5.262376 -0.941265 0.156306 20 6 0 -4.740098 -0.422353 -2.148880 21 6 0 -3.247948 2.435161 1.424834 22 6 0 2.385732 -1.203356 2.393207 23 6 0 -5.644072 -0.769090 -1.162311 24 6 0 3.940034 -0.573321 0.493287 25 6 0 -2.930786 3.596653 -0.276137 26 6 0 5.115885 -0.571063 1.249856 27 6 0 4.003002 -0.208022 -0.854871 28 6 0 6.321953 -0.210241 0.681429 29 6 0 5.204979 0.153627 -1.433414 30 6 0 6.373613 0.155424 -0.667380 31 6 0 7.618529 0.527016 -1.258899 32 1 0 -1.530335 -1.997880 1.019775 33 1 0 -0.309794 1.097456 1.110600 34 1 0 -1.677509 0.381425 1.984441 35 1 0 -0.088051 -2.064628 -1.668717 36 1 0 -1.750474 -2.615716 -1.401894 37 1 0 -0.402008 -3.464948 -0.634808 38 1 0 -1.000098 1.231875 -1.316828 39 1 0 -2.680050 0.024189 -2.544446 40 1 0 -5.973701 -1.208774 0.922019 41 1 0 -5.077581 -0.298329 -3.166827 42 1 0 -3.619633 1.987733 2.331487 43 1 0 3.059520 -1.180699 3.232074 44 1 0 -3.048001 4.353606 -1.033093 45 1 0 5.093733 -0.861393 2.290932 46 1 0 3.092495 -0.211901 -1.435500 47 1 0 7.227136 -0.212456 1.271167 48 1 0 5.247054 0.436294 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946622 3.356967 6.048020 2.974990 0.000000 6 N 2.557928 5.325652 8.661513 3.073116 4.828741 7 N 5.862478 4.479456 6.298310 2.843793 1.349808 8 N 7.011569 4.491322 5.888894 4.798316 2.184344 9 N 9.333278 12.789776 15.664040 9.440789 11.138257 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550779 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172319 6.371273 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983032 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194443 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235074 9.913314 4.311660 5.633644 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788280 3.378350 5.783892 4.210952 1.340288 22 C 1.712068 5.980096 10.094282 5.038298 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055695 5.099752 6.617451 25 C 6.978945 4.982168 6.172248 4.057857 2.082776 26 C 4.700953 8.689040 12.358840 6.455205 7.721176 27 C 4.959419 8.021469 10.977121 4.825137 6.741605 28 C 6.071266 9.956278 13.448885 7.373212 8.757751 29 C 6.274980 9.377455 12.186078 5.991799 7.904610 30 C 6.752638 10.270825 13.375275 7.178712 8.844336 31 C 8.176439 11.657237 14.625900 8.403760 10.092678 32 H 2.792564 2.406215 6.044671 3.293906 4.038597 33 H 3.253344 3.868233 7.398987 2.520279 2.072735 34 H 3.180022 2.291221 6.433106 3.337617 2.055085 35 H 4.377387 4.998416 6.936514 2.492932 5.170397 36 H 4.823349 4.006346 5.443762 3.066999 5.113608 37 H 3.908471 4.700921 7.049415 3.819856 5.900684 38 H 5.137416 4.527604 6.320613 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292878 5.180893 2.586984 4.748930 5.424786 42 H 5.645765 2.961081 5.841399 4.859873 2.124632 43 H 2.445002 6.781911 11.049841 6.068057 6.570666 44 H 7.934103 5.977138 6.585548 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945411 7.931002 46 H 4.880082 7.400460 10.050733 3.912009 6.109869 47 H 6.772712 10.812573 14.442369 8.405227 9.648400 48 H 7.094059 9.852422 12.296681 6.158026 8.238424 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584627 10.834718 12.916040 0.000000 10 C 3.194214 2.957286 4.400517 10.307658 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547414 2.418461 3.593634 10.365643 1.543370 13 C 4.628598 3.288609 4.147156 11.729990 1.526363 14 C 2.979500 5.373906 6.881707 10.002827 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496479 4.074247 4.236197 12.846172 2.558862 17 C 5.429855 3.619114 4.531075 12.087810 2.539147 18 C 1.374995 6.038770 7.785624 6.845786 4.380058 19 C 6.819451 4.964598 4.700316 14.132043 3.846636 20 C 6.765008 4.586852 4.969376 13.434571 3.828263 21 C 6.053855 2.197193 1.319030 12.396285 3.519274 22 C 2.308005 6.442323 7.885297 7.758007 4.737196 23 C 7.341411 5.155271 5.028910 14.374556 4.311337 24 C 2.445362 6.791891 8.700632 5.379526 5.486831 25 C 6.483738 1.320611 1.351415 11.976968 4.057462 26 C 3.731035 7.945949 9.762476 4.820352 6.766367 27 C 2.813729 6.650234 8.743882 4.823101 5.550244 28 C 4.860384 8.826930 10.732094 3.501497 7.862267 29 C 4.194768 7.676731 9.811401 3.503989 6.839528 30 C 5.050895 8.710845 10.759203 2.586587 7.899106 31 C 6.443941 9.855456 11.928240 1.159075 9.216252 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977136 2.711325 4.198532 9.386435 2.147920 34 H 3.942481 3.294437 3.912067 10.968121 2.193712 35 H 2.716929 5.306391 7.078374 9.185661 2.804510 36 H 4.009530 5.447980 6.769327 10.941955 2.747256 37 H 3.226808 6.382292 7.832655 10.061090 3.485010 38 H 3.768412 2.024624 4.126307 9.647560 1.926692 39 H 5.185101 3.571818 4.909197 11.367045 2.702149 40 H 7.561205 5.763782 5.176222 14.983010 4.705574 41 H 7.497359 5.199548 5.614888 13.827617 4.698394 42 H 6.355838 3.221359 2.146397 12.959780 3.911456 43 H 3.346880 7.271238 8.608510 7.731108 5.745603 44 H 7.216749 2.096394 2.142592 12.218618 4.891957 45 H 4.091831 8.317120 9.969840 5.620910 7.052488 46 H 2.428332 5.933465 8.088070 5.642346 4.775032 47 H 5.825007 9.759122 11.597080 3.479686 8.836927 48 H 4.821950 7.846635 10.046466 3.484270 7.171965 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861826 4.479010 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872745 5.810381 20 C 4.704770 4.808443 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501149 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144777 6.621384 8.269687 6.568713 4.715926 27 C 5.179958 5.774631 6.983540 5.293223 4.100222 28 C 7.328224 7.754271 9.364839 7.626030 5.958056 29 C 6.537152 7.042570 8.246560 6.554556 5.481920 30 C 7.501973 7.943373 9.359980 7.624931 6.283419 31 C 8.873260 9.269094 10.655305 8.922734 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669545 6.460481 41 H 5.578555 5.723179 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749420 6.231311 5.502959 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334591 6.779732 8.538661 6.892035 4.845438 46 H 4.519082 5.192211 6.137594 4.513457 3.686331 47 H 8.268458 8.647564 10.346989 8.606373 6.854278 48 H 6.995146 7.489950 8.494192 6.867050 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190230 6.804915 4.131263 4.812831 22 C 6.620177 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870664 7.705524 1.466535 9.215926 9.074610 25 C 4.521430 4.155538 7.319574 5.120158 4.788861 26 C 9.080989 9.059639 2.503940 10.442279 10.426597 27 C 8.057469 7.472853 2.471646 9.349190 8.840938 28 C 10.267256 10.042523 3.769099 11.619244 11.420360 29 C 9.370708 8.632021 3.747967 10.643849 9.987402 30 C 10.402834 9.856779 4.259227 11.716545 11.226898 31 C 11.743533 11.068674 5.686718 13.041334 12.426948 32 H 2.760639 3.813400 4.307388 3.973681 4.777577 33 H 4.116421 4.455207 3.594598 5.440141 5.706280 34 H 2.947666 4.204131 4.614107 4.235901 5.206713 35 H 4.580970 3.791789 4.031488 5.600562 4.956729 36 H 3.415806 2.923456 5.315201 4.191089 3.782417 37 H 4.580925 4.559249 4.307632 5.533355 5.510791 38 H 3.956538 2.865160 4.874895 5.005964 4.173294 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334754 4.694761 7.032603 4.001130 5.209381 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390818 4.671947 8.060210 5.861210 5.188252 45 H 9.207631 9.455104 2.734137 10.574119 10.798561 46 H 7.291324 6.512900 2.653294 8.536375 7.867828 47 H 11.198415 11.070648 4.643283 12.560334 12.448112 48 H 9.705421 8.710577 4.612886 10.921152 10.029311 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764657 8.792499 0.000000 24 C 7.847665 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216027 8.073963 0.000000 26 C 8.889415 3.026678 11.028800 1.398222 9.189528 27 C 8.047344 3.762481 9.668265 1.398191 7.930189 28 C 9.956596 4.405712 12.120125 2.416767 10.050998 29 C 9.210155 4.942933 10.891593 2.416757 8.909792 30 C 10.106879 5.207367 12.063351 2.792942 9.928090 31 C 11.354460 6.611674 13.326132 4.220453 11.030709 32 H 4.771386 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607994 3.877967 34 H 2.645235 4.380474 5.192239 5.889981 4.125361 35 H 6.308971 4.833283 5.727497 4.808714 6.486180 36 H 5.978643 5.788416 4.315962 6.336006 6.422927 37 H 6.866789 4.696293 5.918204 5.337362 7.509299 38 H 3.743987 5.581985 5.059074 5.562388 3.225333 39 H 4.678726 7.179794 3.365266 7.308239 4.239174 40 H 4.578299 8.487907 2.155553 9.943328 5.812662 41 H 5.648264 9.350620 2.135559 9.735987 5.304310 42 H 1.077201 6.800829 4.889278 8.190638 3.140515 43 H 7.491642 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493810 5.744414 8.685452 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531890 46 H 7.442424 4.017648 8.758578 2.137561 7.220051 47 H 10.805595 5.067549 13.111051 3.397111 10.958415 48 H 9.558880 5.880371 11.036019 3.397147 9.038894 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678145 4.916051 6.773059 6.146181 6.979725 34 H 6.899061 6.377879 8.126457 7.687799 8.479611 35 H 6.150590 4.565747 7.074609 5.743883 6.905390 36 H 7.639324 6.260887 8.677017 7.486560 8.615075 37 H 6.509506 5.482709 7.585331 6.720874 7.682265 38 H 6.873405 5.226635 7.725617 6.299142 7.480117 39 H 8.690664 6.897229 9.565421 7.963970 9.247130 40 H 11.112744 10.182998 12.338479 11.505090 12.523714 41 H 11.112525 9.370714 12.031883 10.437434 11.729577 42 H 9.166604 8.548613 10.314501 9.767917 10.593184 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803736 8.399812 10.562401 9.268859 10.321109 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294470 3.328524 0.000000 34 H 9.846663 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215750 4.674945 0.000000 36 H 9.883088 2.508917 4.709122 4.522769 1.771593 37 H 8.980773 2.482550 4.885743 4.825138 1.768737 38 H 8.647596 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256087 4.486578 4.652260 3.442167 40 H 13.875089 4.513950 6.118342 4.702632 6.487317 41 H 12.865170 5.744481 6.555639 6.209518 5.500868 42 H 11.887845 4.687309 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587255 5.141620 5.891204 44 H 11.334401 6.845359 4.764001 5.173198 7.096411 45 H 4.572043 6.840009 5.867569 6.891172 6.631552 46 H 4.589354 5.530701 4.446641 5.899235 3.688206 47 H 2.664816 8.941154 7.651599 8.952886 8.098483 48 H 2.666825 8.004643 6.646423 8.236661 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023017 4.583696 2.405782 0.000000 40 H 5.021524 6.209493 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497906 4.283761 42 H 6.214791 6.991691 4.554502 5.339760 4.212587 43 H 6.831469 5.670339 6.556944 8.231804 9.323960 44 H 7.098664 8.263757 3.744278 4.600373 6.581964 45 H 7.972313 6.748453 7.384611 9.197653 11.157181 46 H 5.406830 4.840968 4.341416 5.882838 9.420593 47 H 9.670491 8.509717 8.744781 10.619192 13.242986 48 H 7.709250 7.107692 6.403288 7.938109 11.838662 41 42 43 44 45 41 H 0.000000 42 H 6.130510 0.000000 43 H 10.389269 7.447221 0.000000 44 H 5.505681 4.152652 9.280193 0.000000 45 H 11.556807 9.167438 2.264007 10.224147 0.000000 46 H 8.351953 8.005077 4.767169 7.662342 4.279379 47 H 13.080873 11.118342 4.706557 11.477673 2.452030 48 H 10.373806 10.204463 6.322579 9.286197 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332582205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934222653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2432 868. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003398 -0.000002037 2 9 0.000000092 -0.000003709 -0.000001512 3 9 0.000000432 -0.000000405 -0.000001876 4 8 -0.000000004 0.000001445 0.000000490 5 7 -0.000000840 -0.000001851 0.000002693 6 7 0.000000361 0.000000223 -0.000001163 7 7 -0.000001007 -0.000000289 0.000003793 8 7 -0.000001363 -0.000002416 0.000004620 9 7 -0.000000178 0.000005541 0.000002208 10 6 0.000000022 -0.000000389 -0.000000274 11 6 0.000000499 -0.000000679 -0.000002137 12 6 -0.000000420 -0.000001935 0.000001165 13 6 0.000000158 -0.000000372 -0.000000751 14 6 0.000000955 0.000001054 -0.000003414 15 6 0.000000340 -0.000001104 -0.000001688 16 6 0.000000183 -0.000002058 -0.000001269 17 6 0.000000266 0.000001287 -0.000000485 18 6 0.000000175 -0.000000562 -0.000000939 19 6 0.000000310 -0.000002103 -0.000001670 20 6 0.000000320 0.000001316 -0.000000930 21 6 -0.000001023 -0.000003167 0.000003269 22 6 0.000000182 -0.000002496 -0.000001318 23 6 0.000000355 -0.000000389 -0.000001531 24 6 0.000000094 0.000000714 -0.000000242 25 6 -0.000001312 -0.000000663 0.000004906 26 6 -0.000000037 0.000000051 -0.000000125 27 6 0.000000095 0.000002618 0.000000346 28 6 -0.000000013 0.000001274 0.000000611 29 6 -0.000000074 0.000003888 0.000000830 30 6 -0.000000103 0.000003204 0.000001072 31 6 0.000000119 0.000004539 0.000001581 32 1 0.000000574 -0.000001987 -0.000002813 33 1 -0.000000552 -0.000001670 0.000001672 34 1 -0.000000378 -0.000003392 0.000000510 35 1 0.000000867 0.000002302 -0.000002747 36 1 0.000001039 0.000001337 -0.000003696 37 1 0.000001272 0.000000742 -0.000004748 38 1 -0.000000368 0.000001479 0.000001767 39 1 0.000000210 0.000002603 -0.000000094 40 1 0.000000283 -0.000003433 -0.000002159 41 1 0.000000399 0.000002619 -0.000000787 42 1 -0.000000987 -0.000004582 0.000002578 43 1 0.000000047 -0.000003442 -0.000001181 44 1 -0.000001491 0.000000348 0.000005954 45 1 0.000000044 -0.000001406 -0.000000543 46 1 0.000000192 0.000003135 0.000000177 47 1 -0.000000061 0.000000798 0.000000595 48 1 0.000000075 0.000005378 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005954 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000029 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -2.14D-11 DEPred=-6.81D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00262 0.00367 0.00427 0.00592 Eigenvalues --- 0.00779 0.00913 0.01103 0.01543 0.01585 Eigenvalues --- 0.01838 0.01878 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02236 Eigenvalues --- 0.02246 0.02247 0.02255 0.02282 0.02296 Eigenvalues --- 0.02312 0.02316 0.02319 0.02332 0.02471 Eigenvalues --- 0.02555 0.02655 0.03173 0.03352 0.04089 Eigenvalues --- 0.04853 0.05035 0.05168 0.05518 0.05662 Eigenvalues --- 0.05780 0.05877 0.06108 0.06538 0.07244 Eigenvalues --- 0.07532 0.07904 0.08412 0.09312 0.12761 Eigenvalues --- 0.14713 0.15505 0.15763 0.15950 0.15996 Eigenvalues --- 0.15999 0.16003 0.16007 0.16018 0.16024 Eigenvalues --- 0.16038 0.16131 0.16167 0.16970 0.17681 Eigenvalues --- 0.18258 0.18994 0.21141 0.21977 0.22302 Eigenvalues --- 0.22484 0.23069 0.23259 0.23906 0.23996 Eigenvalues --- 0.24660 0.24741 0.24839 0.25008 0.25172 Eigenvalues --- 0.25317 0.25748 0.26645 0.26651 0.27701 Eigenvalues --- 0.28635 0.29709 0.30035 0.31192 0.32114 Eigenvalues --- 0.33020 0.33373 0.33591 0.34835 0.34941 Eigenvalues --- 0.35003 0.35039 0.35330 0.35416 0.35907 Eigenvalues --- 0.35933 0.35969 0.36028 0.36068 0.36121 Eigenvalues --- 0.36213 0.36328 0.36501 0.36579 0.36793 Eigenvalues --- 0.37989 0.40049 0.41620 0.42790 0.42946 Eigenvalues --- 0.43820 0.44399 0.45280 0.46173 0.46930 Eigenvalues --- 0.47245 0.47405 0.47753 0.48129 0.48338 Eigenvalues --- 0.48920 0.49577 0.50126 0.52732 0.53816 Eigenvalues --- 0.54154 0.54898 0.56338 0.58630 0.61000 Eigenvalues --- 0.65717 0.68813 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.69937570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54981140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.462544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597347 2.605476 2 9 0 -3.552191 -0.914057 1.745992 3 9 0 -6.931277 -0.946158 -1.482573 4 8 0 -0.781811 0.289151 -1.229439 5 7 0 -2.155311 1.985559 0.792015 6 7 0 1.555541 -1.055269 0.244782 7 7 0 -1.943801 2.720309 -0.320364 8 7 0 -3.759585 3.467987 0.783459 9 7 0 8.629784 0.828617 -1.738305 10 6 0 -1.498917 -0.196730 -0.124177 11 6 0 -0.868849 -1.561541 0.269909 12 6 0 -1.356850 0.807933 1.038775 13 6 0 -2.968061 -0.400400 -0.484618 14 6 0 -0.773315 -2.487967 -0.938972 15 6 0 0.484336 -1.383584 0.891253 16 6 0 -3.928508 -0.752135 0.455814 17 6 0 -3.410413 -0.241566 -1.794937 18 6 0 2.646536 -0.947045 1.074619 19 6 0 -5.262378 -0.941237 0.156325 20 6 0 -4.740103 -0.422377 -2.148874 21 6 0 -3.247910 2.435180 1.424817 22 6 0 2.385730 -1.203384 2.393209 23 6 0 -5.644076 -0.769085 -1.162295 24 6 0 3.940026 -0.573323 0.493293 25 6 0 -2.930760 3.596649 -0.276172 26 6 0 5.115887 -0.571126 1.249845 27 6 0 4.002977 -0.207946 -0.854845 28 6 0 6.321952 -0.210286 0.681421 29 6 0 5.204950 0.153722 -1.433384 30 6 0 6.373596 0.155459 -0.667367 31 6 0 7.618509 0.527071 -1.258882 32 1 0 -1.530345 -1.997881 1.019782 33 1 0 -0.309771 1.097449 1.110567 34 1 0 -1.677483 0.381437 1.984427 35 1 0 -0.088058 -2.064666 -1.668707 36 1 0 -1.750485 -2.615738 -1.401882 37 1 0 -0.402027 -3.464973 -0.634785 38 1 0 -1.000096 1.231844 -1.316860 39 1 0 -2.680052 0.024140 -2.544455 40 1 0 -5.973704 -1.208724 0.922045 41 1 0 -5.077588 -0.298370 -3.166823 42 1 0 -3.619589 1.987764 2.331478 43 1 0 3.059518 -1.180729 3.232075 44 1 0 -3.047978 4.353594 -1.033136 45 1 0 5.093746 -0.861522 2.290902 46 1 0 3.092462 -0.211780 -1.435460 47 1 0 7.227144 -0.212549 1.271146 48 1 0 5.247014 0.436450 -2.475334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534386 4.239800 6.277420 0.000000 5 N 4.946640 3.356951 6.048022 2.974992 0.000000 6 N 2.557928 5.325646 8.661510 3.073111 4.828719 7 N 5.862502 4.479438 6.298304 2.843795 1.349808 8 N 7.011584 4.491302 5.888906 4.798321 2.184344 9 N 9.333277 12.789752 15.664030 9.440767 11.138191 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130237 6.340578 2.383418 3.809133 12 C 3.550797 2.878355 6.364611 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172335 6.371277 2.792281 4.991860 15 C 1.745330 4.152659 7.798571 2.983037 4.281204 16 C 5.202574 1.353659 3.579331 3.718341 3.279058 17 C 6.194445 3.607011 3.604234 2.740620 3.636989 18 C 2.535219 6.235065 9.913311 4.311662 5.633628 19 C 6.509651 2.335064 2.339067 4.848678 4.315565 20 C 7.344470 4.101569 2.349372 4.125494 4.596535 21 C 5.788292 3.378332 5.783905 4.210957 1.340287 22 C 1.712068 5.980092 10.094279 5.038309 5.775313 23 C 7.453290 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603858 11.055690 5.099746 6.617419 25 C 6.978966 4.982148 6.172247 4.057862 2.082776 26 C 4.700954 8.689035 12.358839 6.455213 7.721177 27 C 4.959417 8.021441 10.977109 4.825104 6.741523 28 C 6.071266 9.956269 13.448883 7.373213 8.757737 29 C 6.274978 9.377426 12.186065 5.991765 7.904523 30 C 6.752637 10.270804 13.375267 7.178695 8.844282 31 C 8.176438 11.657214 14.625891 8.403740 10.092617 32 H 2.792562 2.406224 6.044665 3.293906 4.038595 33 H 3.253372 3.868230 7.398989 2.520277 2.072735 34 H 3.180030 2.291219 6.433113 3.337616 2.055085 35 H 4.377380 4.998429 6.936523 2.492931 5.170397 36 H 4.823343 4.006367 5.443768 3.066994 5.113609 37 H 3.908455 4.700937 7.049417 3.819856 5.900683 38 H 5.137440 4.527598 6.320606 0.971575 2.519913 39 H 6.387579 4.477586 4.487982 2.324396 3.905707 40 H 6.925841 2.574770 2.601553 5.816207 4.980007 41 H 8.292877 5.180893 2.586984 4.748930 5.424797 42 H 5.645769 2.961064 5.841418 4.859877 2.124632 43 H 2.445003 6.781906 11.049838 6.068070 6.570671 44 H 7.934126 5.977117 6.585544 4.657654 3.120195 45 H 4.433387 8.663251 12.603471 6.945433 7.931038 46 H 4.880078 7.400422 10.050715 3.911953 6.109752 47 H 6.772713 10.812569 14.442369 8.405236 9.648405 48 H 7.094057 9.852384 12.296664 6.157977 8.238308 6 7 8 9 10 6 N 0.000000 7 N 5.178782 0.000000 8 N 7.000042 2.252669 0.000000 9 N 7.584627 10.834655 12.915960 0.000000 10 C 3.194204 2.957285 4.400520 10.307634 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547390 2.418461 3.593634 10.365590 1.543370 13 C 4.628592 3.288604 4.147161 11.729971 1.526363 14 C 2.979508 5.373905 6.881712 10.002846 2.537746 15 C 1.293521 4.919940 6.446722 8.840630 2.524482 16 C 5.496474 4.074234 4.236191 12.846152 2.558862 17 C 5.429850 3.619119 4.531096 12.087797 2.539147 18 C 1.374995 6.038762 7.785606 6.845785 4.380053 19 C 6.819447 4.964586 4.700313 14.132026 3.846636 20 C 6.765004 4.586854 4.969398 13.434560 3.828263 21 C 6.053831 2.197193 1.319030 12.396209 3.519277 22 C 2.308005 6.442336 7.885296 7.758005 4.737200 23 C 7.341407 5.155265 5.028921 14.374544 4.311337 24 C 2.445362 6.791868 8.700597 5.379526 5.486820 25 C 6.483721 1.320611 1.351415 11.976895 4.057463 26 C 3.731033 7.945961 9.762476 4.820352 6.766368 27 C 2.813731 6.650152 8.743792 4.823101 5.550211 28 C 4.860382 8.826926 10.732077 3.501497 7.862262 29 C 4.194769 7.676642 9.811302 3.503990 6.839494 30 C 5.050894 8.710796 10.759140 2.586587 7.899086 31 C 6.443941 9.855398 11.928166 1.159075 9.216230 32 H 3.318409 4.922221 5.907713 10.900658 2.133957 33 H 2.977108 2.711326 4.198531 9.386372 2.147920 34 H 3.942453 3.294437 3.912066 10.968065 2.193712 35 H 2.716936 5.306393 7.078381 9.185678 2.804511 36 H 4.009536 5.447977 6.769336 10.941972 2.747256 37 H 3.226823 6.382292 7.832659 10.061127 3.485011 38 H 3.768407 2.024627 4.126312 9.647527 1.926691 39 H 5.185096 3.571831 4.909224 11.367033 2.702149 40 H 7.561201 5.763766 5.176210 14.982992 4.705574 41 H 7.497356 5.199555 5.614918 13.827610 4.698394 42 H 6.355810 3.221359 2.146398 12.959703 3.911458 43 H 3.346880 7.271253 8.608510 7.731106 5.745608 44 H 7.216735 2.096394 2.142592 12.218545 4.891957 45 H 4.091826 8.317169 9.969880 5.620911 7.052501 46 H 2.428336 5.933341 8.087944 5.642346 4.774982 47 H 5.825004 9.759139 11.597086 3.479686 8.836929 48 H 4.821953 7.846510 10.046331 3.484270 7.171920 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861837 4.479009 17 C 3.530648 3.653559 1.392063 3.568372 4.867124 18 C 3.658291 4.371308 5.852670 4.257273 2.213436 19 C 4.438556 4.369378 2.442786 4.872755 5.810380 20 C 4.704765 4.808448 2.431123 4.633134 6.120543 21 C 4.792445 2.524494 3.429981 5.995707 5.366312 22 C 3.902430 4.459461 6.131048 4.767929 2.429741 23 C 5.047969 5.070701 2.785001 5.169985 6.492465 24 C 4.914443 5.501119 6.979103 5.285152 3.571651 25 C 5.581811 3.461678 4.002655 6.489717 6.150487 26 C 6.144775 6.621381 8.269687 6.568706 4.715924 27 C 5.179959 5.774562 6.983516 5.293255 4.100222 28 C 7.328222 7.754255 9.364835 7.626029 5.958055 29 C 6.537153 7.042499 8.246534 6.554588 5.481920 30 C 7.501972 7.943327 9.359965 7.624947 6.283418 31 C 8.873260 9.269044 10.655287 8.922752 7.692211 32 H 1.091000 2.811237 2.623394 2.156386 2.110170 33 H 2.844205 1.088737 3.443062 4.155802 2.614236 34 H 2.714521 1.085801 2.893622 4.194909 2.997297 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687240 3.999836 1.088543 2.728849 38 H 3.215285 2.419915 2.688817 3.745827 3.730919 39 H 3.703442 3.899325 2.122760 3.538913 4.878435 40 H 5.158421 5.039431 3.415549 5.669558 6.460480 41 H 5.578549 5.723185 3.413903 5.318309 6.969983 42 H 4.941073 2.860606 3.749429 6.231315 5.502948 43 H 4.934725 5.316921 7.124215 5.813529 3.485995 44 H 6.437030 4.441220 4.786201 7.210403 7.006834 45 H 6.334586 6.779757 8.538671 6.892012 4.845434 46 H 4.519084 5.192113 6.137559 4.513509 3.686332 47 H 8.268455 8.647563 10.346990 8.606364 6.854276 48 H 6.995149 7.489859 8.494159 6.867094 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739338 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400170 4.190249 6.804893 4.131264 4.812851 22 C 6.620175 7.215327 1.368360 7.972824 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870654 7.705518 1.466535 9.215918 9.074605 25 C 4.521419 4.155551 7.319564 5.120147 4.788873 26 C 9.080987 9.059641 2.503940 10.442277 10.426598 27 C 8.057446 7.472835 2.471646 9.349171 8.840924 28 C 10.267250 10.042522 3.769098 11.619239 11.420359 29 C 9.370683 8.632002 3.747967 10.643828 9.987387 30 C 10.402818 9.856768 4.259227 11.716532 11.226890 31 C 11.743515 11.068662 5.686718 13.041318 12.426939 32 H 2.760639 3.813390 4.307388 3.973680 4.777567 33 H 4.116420 4.455209 3.594579 5.440141 5.706283 34 H 2.947669 4.204138 4.614082 4.235905 5.206720 35 H 4.580981 3.791790 4.031490 5.600574 4.956733 36 H 3.415821 2.923448 5.315203 4.191104 3.782413 37 H 4.580935 4.559243 4.307640 5.533364 5.510786 38 H 3.956532 2.865157 4.874899 5.005957 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694781 7.032575 4.001137 5.209404 43 H 7.531522 8.246993 2.209022 8.875334 9.505987 44 H 5.390805 4.671958 8.060203 5.861196 5.188261 45 H 9.207637 9.455113 2.734136 10.574124 10.798567 46 H 7.291291 6.512872 2.653293 8.536349 7.867807 47 H 11.198415 11.070652 4.643283 12.560334 12.448115 48 H 9.705389 8.710550 4.612886 10.921125 10.029290 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764669 8.792497 0.000000 24 C 7.847627 2.534264 9.728016 0.000000 25 C 2.083977 7.644016 5.216027 8.073936 0.000000 26 C 8.889409 3.026680 11.028799 1.398222 9.189538 27 C 8.047257 3.762478 9.668249 1.398191 7.930102 28 C 9.956575 4.405713 12.120122 2.416766 10.050991 29 C 9.210061 4.942930 10.891577 2.416757 8.909696 30 C 10.106817 5.207366 12.063341 2.792941 9.928035 31 C 11.354390 6.611673 13.326121 4.220453 11.030644 32 H 4.771385 4.225301 4.816034 5.677280 5.910958 33 H 3.243600 3.768917 6.091359 4.607958 3.877967 34 H 2.645235 4.380464 5.192246 5.889945 4.125361 35 H 6.308975 4.833279 5.727506 4.808721 6.486185 36 H 5.978652 5.788414 4.315968 6.336013 6.422930 37 H 6.866791 4.696288 5.918206 5.337380 7.509301 38 H 3.743992 5.582003 5.059067 5.562380 3.225337 39 H 4.678749 7.179797 3.365266 7.308235 4.239196 40 H 4.578293 8.487902 2.155553 9.943319 5.812645 41 H 5.648289 9.350621 2.135559 9.735985 5.304329 42 H 1.077201 6.800816 4.889296 8.190596 3.140516 43 H 7.491638 1.076197 9.758714 2.940265 8.427014 44 H 3.124390 8.493823 5.744411 8.685429 1.076893 45 H 9.011193 2.731427 11.279803 2.155349 9.531940 46 H 7.442305 4.017643 8.758557 2.137561 7.219923 47 H 10.805594 5.067551 13.111052 3.397110 10.958431 48 H 9.558757 5.880367 11.035997 3.397147 9.038759 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801541 6.110299 8.060307 7.484091 8.363948 33 H 5.678143 4.915964 6.773041 6.146093 6.979670 34 H 6.899048 6.377811 8.126433 7.687729 8.479561 35 H 6.150581 4.565780 7.074605 5.743915 6.905404 36 H 7.639317 6.260914 8.677015 7.486587 8.615088 37 H 6.509497 5.482765 7.585333 6.720931 7.682295 38 H 6.873421 5.226585 7.725622 6.299089 7.480092 39 H 8.690668 6.897212 9.565422 7.963952 9.247121 40 H 11.112740 10.182979 12.338473 11.505069 12.523699 41 H 11.112528 9.370703 12.031884 10.437422 11.729572 42 H 9.166591 8.548527 10.314473 9.767825 10.593119 43 H 2.920531 4.305733 4.253359 5.305671 5.289060 44 H 9.803752 8.399726 10.562399 9.268762 10.321055 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294410 3.328529 0.000000 34 H 9.846610 2.571642 1.773962 0.000000 35 H 8.141021 3.051660 4.215743 4.674942 0.000000 36 H 9.883104 2.508917 4.709120 4.522773 1.771593 37 H 8.980808 2.482550 4.885741 4.825135 1.768737 38 H 8.647566 4.021465 2.527253 3.475707 3.438399 39 H 10.390668 4.256076 4.486581 4.652266 3.442162 40 H 13.875073 4.513951 6.118342 4.702635 6.487331 41 H 12.865164 5.744469 6.555642 6.209527 5.500869 42 H 11.887773 4.687308 3.638431 2.544112 6.700402 43 H 6.623418 5.160312 4.587265 5.141612 5.891200 44 H 11.334336 6.845357 4.764002 5.173198 7.096417 45 H 4.572044 6.840003 5.867603 6.891185 6.631527 46 H 4.589354 5.530707 4.446519 5.899146 3.688265 47 H 2.664816 8.941152 7.651600 8.952876 8.098472 48 H 2.666825 8.004649 6.646312 8.236574 5.947203 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783618 0.000000 39 H 3.022999 4.583683 2.405783 0.000000 40 H 5.021543 6.209506 5.975436 4.938088 0.000000 41 H 4.422083 6.188655 4.731792 2.497905 4.283761 42 H 6.214802 6.991693 4.554507 5.339782 4.212588 43 H 6.831467 5.670333 6.556964 8.231809 9.323954 44 H 7.098666 8.263760 3.744282 4.600394 6.581944 45 H 7.972292 6.748417 7.384649 9.197664 11.157185 46 H 5.406874 4.841054 4.341330 5.882810 9.420568 47 H 9.670482 8.509705 8.744799 10.619198 13.242984 48 H 7.709290 7.107770 6.403209 7.938082 11.838635 41 42 43 44 45 41 H 0.000000 42 H 6.130537 0.000000 43 H 10.389270 7.447207 0.000000 44 H 5.505698 4.152652 9.280208 0.000000 45 H 11.556814 9.167458 2.264019 10.224203 0.000000 46 H 8.351936 8.004964 4.767161 7.662213 4.279378 47 H 13.080877 11.118332 4.706561 11.477696 2.452031 48 H 10.373790 10.204345 6.322572 9.286056 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342536649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944177079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3045 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000003441 -0.000001994 2 9 0.000000122 -0.000003742 -0.000001494 3 9 0.000000494 -0.000000401 -0.000001865 4 8 -0.000000038 0.000001362 0.000000517 5 7 -0.000000771 -0.000001775 0.000002775 6 7 0.000000332 0.000000217 -0.000001228 7 7 -0.000000893 -0.000000271 0.000003699 8 7 -0.000001468 -0.000002532 0.000004705 9 7 -0.000000153 0.000005512 0.000002198 10 6 0.000000044 -0.000000373 -0.000000282 11 6 0.000000485 -0.000000661 -0.000002122 12 6 -0.000000468 -0.000001967 0.000001073 13 6 0.000000200 -0.000000372 -0.000000733 14 6 0.000000975 0.000001062 -0.000003431 15 6 0.000000359 -0.000001048 -0.000001726 16 6 0.000000108 -0.000002083 -0.000001281 17 6 0.000000219 0.000001328 -0.000000530 18 6 0.000000156 -0.000000604 -0.000000915 19 6 0.000000305 -0.000002109 -0.000001718 20 6 0.000000289 0.000001313 -0.000000895 21 6 -0.000001143 -0.000003130 0.000003120 22 6 0.000000110 -0.000002469 -0.000001235 23 6 0.000000339 -0.000000393 -0.000001512 24 6 0.000000141 0.000000724 -0.000000249 25 6 -0.000001266 -0.000000729 0.000005023 26 6 0.000000059 0.000000109 -0.000000116 27 6 0.000000134 0.000002602 0.000000265 28 6 -0.000000032 0.000001335 0.000000452 29 6 0.000000138 0.000003862 0.000000929 30 6 -0.000000008 0.000003219 0.000001014 31 6 -0.000000188 0.000004485 0.000001722 32 1 0.000000586 -0.000001992 -0.000002820 33 1 -0.000000535 -0.000001671 0.000001653 34 1 -0.000000397 -0.000003390 0.000000538 35 1 0.000000871 0.000002304 -0.000002752 36 1 0.000001028 0.000001345 -0.000003691 37 1 0.000001270 0.000000740 -0.000004742 38 1 -0.000000332 0.000001524 0.000001822 39 1 0.000000221 0.000002606 -0.000000095 40 1 0.000000304 -0.000003441 -0.000002169 41 1 0.000000397 0.000002628 -0.000000780 42 1 -0.000000976 -0.000004487 0.000002574 43 1 0.000000030 -0.000003446 -0.000001197 44 1 -0.000001487 0.000000358 0.000005953 45 1 0.000000032 -0.000001357 -0.000000536 46 1 0.000000163 0.000003103 0.000000169 47 1 -0.000000111 0.000000818 0.000000589 48 1 0.000000056 0.000005328 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -2.27D-12 DEPred=-1.46D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00217 0.00376 0.00457 0.00602 Eigenvalues --- 0.00791 0.00920 0.01119 0.01535 0.01585 Eigenvalues --- 0.01838 0.01885 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02246 0.02249 0.02255 0.02281 0.02296 Eigenvalues --- 0.02314 0.02317 0.02321 0.02333 0.02461 Eigenvalues --- 0.02552 0.02663 0.03183 0.03396 0.04097 Eigenvalues --- 0.04865 0.05162 0.05174 0.05518 0.05665 Eigenvalues --- 0.05778 0.05908 0.06126 0.06570 0.07267 Eigenvalues --- 0.07554 0.07919 0.08417 0.09358 0.12775 Eigenvalues --- 0.14805 0.15528 0.15746 0.15940 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16018 0.16021 Eigenvalues --- 0.16038 0.16126 0.16170 0.16971 0.17675 Eigenvalues --- 0.18267 0.19008 0.21303 0.21986 0.22289 Eigenvalues --- 0.22485 0.23149 0.23252 0.23899 0.24011 Eigenvalues --- 0.24636 0.24743 0.24863 0.25007 0.25171 Eigenvalues --- 0.25314 0.25748 0.26652 0.26763 0.27735 Eigenvalues --- 0.28676 0.29631 0.30073 0.31297 0.32137 Eigenvalues --- 0.33043 0.33417 0.33634 0.34868 0.34944 Eigenvalues --- 0.35004 0.35037 0.35333 0.35467 0.35911 Eigenvalues --- 0.35934 0.35970 0.36030 0.36070 0.36127 Eigenvalues --- 0.36212 0.36324 0.36510 0.36581 0.36811 Eigenvalues --- 0.37958 0.40110 0.41663 0.42842 0.42947 Eigenvalues --- 0.43778 0.44426 0.45283 0.46193 0.46914 Eigenvalues --- 0.47241 0.47441 0.47756 0.48122 0.48342 Eigenvalues --- 0.48928 0.49607 0.50142 0.52749 0.53718 Eigenvalues --- 0.54145 0.54875 0.56440 0.58761 0.61038 Eigenvalues --- 0.65776 0.68798 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.60843360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40446 0.59554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -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 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.171911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597331 2.605474 2 9 0 -3.552192 -0.914083 1.745986 3 9 0 -6.931273 -0.946162 -1.482585 4 8 0 -0.781812 0.289168 -1.229429 5 7 0 -2.155324 1.985558 0.792030 6 7 0 1.555545 -1.055265 0.244779 7 7 0 -1.943811 2.720316 -0.320343 8 7 0 -3.759607 3.467977 0.783472 9 7 0 8.629798 0.828577 -1.738315 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868845 -1.561534 0.269906 12 6 0 -1.356861 0.807934 1.038787 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487952 -0.938981 15 6 0 0.484339 -1.383575 0.891251 16 6 0 -3.928508 -0.752148 0.455809 17 6 0 -3.410413 -0.241549 -1.794936 18 6 0 2.646539 -0.947037 1.074617 19 6 0 -5.262377 -0.941253 0.156315 20 6 0 -4.740101 -0.422362 -2.148877 21 6 0 -3.247931 2.435170 1.424827 22 6 0 2.385731 -1.203370 2.393208 23 6 0 -5.644074 -0.769087 -1.162303 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930775 3.596650 -0.276153 26 6 0 5.115885 -0.571088 1.249853 27 6 0 4.002992 -0.207992 -0.854860 28 6 0 6.321952 -0.210258 0.681427 29 6 0 5.204967 0.153665 -1.433401 30 6 0 6.373606 0.155439 -0.667374 31 6 0 7.618521 0.527040 -1.258891 32 1 0 -1.530339 -1.997881 1.019777 33 1 0 -0.309783 1.097452 1.110585 34 1 0 -1.677498 0.381430 1.984435 35 1 0 -0.088053 -2.064644 -1.668713 36 1 0 -1.750478 -2.615725 -1.401891 37 1 0 -0.402016 -3.464959 -0.634800 38 1 0 -1.000097 1.231861 -1.316842 39 1 0 -2.680052 0.024169 -2.544449 40 1 0 -5.973702 -1.208753 0.922031 41 1 0 -5.077585 -0.298345 -3.166824 42 1 0 -3.619612 1.987748 2.331485 43 1 0 3.059519 -1.180713 3.232074 44 1 0 -3.047992 4.353599 -1.033113 45 1 0 5.093738 -0.861444 2.290921 46 1 0 3.092482 -0.211854 -1.435484 47 1 0 7.227139 -0.212491 1.271160 48 1 0 5.247037 0.436357 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946630 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073114 4.828731 7 N 5.862489 4.479449 6.298305 2.843793 1.349808 8 N 7.011576 4.491314 5.888897 4.798318 2.184344 9 N 9.333277 12.789765 15.664036 9.440780 11.138228 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550787 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235069 9.913313 4.311661 5.633636 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788286 3.378344 5.783897 4.210954 1.340288 22 C 1.712068 5.980093 10.094280 5.038303 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055693 5.099750 6.617437 25 C 6.978954 4.982160 6.172245 4.057858 2.082776 26 C 4.700953 8.689036 12.358840 6.455208 7.721174 27 C 4.959418 8.021457 10.977117 4.825124 6.741570 28 C 6.071266 9.956273 13.448884 7.373213 8.757743 29 C 6.274979 9.377442 12.186073 5.991786 7.904573 30 C 6.752637 10.270815 13.375272 7.178705 8.844312 31 C 8.176439 11.657227 14.625897 8.403752 10.092651 32 H 2.792563 2.406218 6.044669 3.293906 4.038597 33 H 3.253356 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936520 2.492931 5.170397 36 H 4.823346 4.006355 5.443766 3.066995 5.113609 37 H 3.908464 4.700927 7.049417 3.819856 5.900684 38 H 5.137427 4.527602 6.320610 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925841 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645767 2.961077 5.841409 4.859875 2.124632 43 H 2.445002 6.781907 11.049839 6.068063 6.570668 44 H 7.934114 5.977129 6.585542 4.657650 3.120195 45 H 4.433386 8.663246 12.603468 6.945420 7.931015 46 H 4.880080 7.400444 10.050727 3.911987 6.109821 47 H 6.772713 10.812570 14.442369 8.405231 9.648399 48 H 7.094058 9.852406 12.296675 6.158006 8.238376 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834691 12.916005 0.000000 10 C 3.194209 2.957285 4.400518 10.307648 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547403 2.418461 3.593634 10.365620 1.543370 13 C 4.628595 3.288606 4.147158 11.729982 1.526363 14 C 2.979504 5.373904 6.881709 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074241 4.236195 12.846164 2.558862 17 C 5.429854 3.619114 4.531082 12.087805 2.539147 18 C 1.374995 6.038766 7.785615 6.845786 4.380055 19 C 6.819449 4.964592 4.700314 14.132036 3.846636 20 C 6.765007 4.586850 4.969384 13.434567 3.828263 21 C 6.053844 2.197193 1.319030 12.396251 3.519276 22 C 2.308005 6.442329 7.885297 7.758006 4.737198 23 C 7.341410 5.155267 5.028913 14.374552 4.311337 24 C 2.445362 6.791881 8.700616 5.379526 5.486826 25 C 6.483730 1.320611 1.351415 11.976936 4.057462 26 C 3.731034 7.945952 9.762474 4.820352 6.766367 27 C 2.813729 6.650200 8.743844 4.823101 5.550230 28 C 4.860384 8.826927 10.732085 3.501497 7.862264 29 C 4.194768 7.676694 9.811359 3.503990 6.839514 30 C 5.050895 8.710824 10.759175 2.586587 7.899097 31 C 6.443941 9.855431 11.928207 1.159075 9.216243 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977123 2.711326 4.198532 9.386407 2.147920 34 H 3.942469 3.294437 3.912067 10.968097 2.193712 35 H 2.716932 5.306391 7.078376 9.185668 2.804510 36 H 4.009532 5.447977 6.769330 10.941962 2.747255 37 H 3.226814 6.382291 7.832657 10.061106 3.485010 38 H 3.768410 2.024624 4.126309 9.647547 1.926691 39 H 5.185100 3.571821 4.909207 11.367041 2.702149 40 H 7.561203 5.763775 5.176217 14.983003 4.705574 41 H 7.497359 5.199549 5.614898 13.827615 4.698394 42 H 6.355826 3.221359 2.146397 12.959745 3.911458 43 H 3.346880 7.271245 8.608510 7.731108 5.745605 44 H 7.216742 2.096394 2.142592 12.218587 4.891956 45 H 4.091829 8.317138 9.969854 5.620911 7.052492 46 H 2.428333 5.933414 8.088018 5.642346 4.775011 47 H 5.825006 9.759127 11.597080 3.479686 8.836927 48 H 4.821951 7.846584 10.046410 3.484270 7.171946 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810380 20 C 4.704768 4.808444 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366316 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501136 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621381 8.269687 6.568711 4.715925 27 C 5.179959 5.774602 6.983530 5.293235 4.100222 28 C 7.328224 7.754262 9.364837 7.626030 5.958056 29 C 6.537152 7.042540 8.246549 6.554569 5.481920 30 C 7.501972 7.943353 9.359974 7.624938 6.283418 31 C 8.873260 9.269072 10.655298 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039432 3.415549 5.669551 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749425 6.231315 5.502954 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334589 6.779740 8.538665 6.892026 4.845437 46 H 4.519082 5.192170 6.137580 4.513477 3.686331 47 H 8.268457 8.647561 10.346989 8.606370 6.854278 48 H 6.995147 7.489912 8.494179 6.867067 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190238 6.804905 4.131264 4.812839 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074608 25 C 4.521425 4.155541 7.319570 5.120152 4.788863 26 C 9.080987 9.059640 2.503940 10.442278 10.426598 27 C 8.057459 7.472846 2.471646 9.349182 8.840933 28 C 10.267253 10.042523 3.769098 11.619241 11.420360 29 C 9.370698 8.632014 3.747967 10.643840 9.987396 30 C 10.402827 9.856775 4.259227 11.716539 11.226896 31 C 11.743525 11.068669 5.686718 13.041327 12.426945 32 H 2.760639 3.813396 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204133 4.614096 4.235903 5.206715 35 H 4.580975 3.791791 4.031489 5.600568 4.956732 36 H 3.415813 2.923453 5.315202 4.191097 3.782416 37 H 4.580930 4.559247 4.307636 5.533359 5.510790 38 H 3.956535 2.865158 4.874897 5.005961 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694771 7.032590 4.001135 5.209392 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390811 4.671949 8.060207 5.861202 5.188252 45 H 9.207633 9.455108 2.734137 10.574120 10.798564 46 H 7.291311 6.512889 2.653293 8.536364 7.867821 47 H 11.198414 11.070650 4.643284 12.560333 12.448113 48 H 9.705408 8.710567 4.612886 10.921141 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847647 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216024 8.073951 0.000000 26 C 8.889410 3.026678 11.028799 1.398222 9.189531 27 C 8.047307 3.762480 9.668259 1.398191 7.930153 28 C 9.956585 4.405712 12.120124 2.416766 10.050993 29 C 9.210115 4.942932 10.891587 2.416757 8.909752 30 C 10.106851 5.207367 12.063347 2.792942 9.928066 31 C 11.354429 6.611674 13.326128 4.220453 11.030681 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607978 3.877968 34 H 2.645235 4.380469 5.192242 5.889965 4.125361 35 H 6.308973 4.833281 5.727503 4.808717 6.486181 36 H 5.978648 5.788415 4.315966 6.336009 6.422927 37 H 6.866790 4.696291 5.918206 5.337370 7.509299 38 H 3.743989 5.581993 5.059070 5.562385 3.225334 39 H 4.678736 7.179796 3.365266 7.308238 4.239181 40 H 4.578297 8.487904 2.155553 9.943324 5.812654 41 H 5.648274 9.350621 2.135559 9.735987 5.304315 42 H 1.077201 6.800822 4.889288 8.190619 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427009 44 H 3.124390 8.493816 5.744409 8.685442 1.076893 45 H 9.011171 2.731424 11.279800 2.155349 9.531908 46 H 7.442375 4.017646 8.758570 2.137561 7.219999 47 H 10.805591 5.067550 13.111051 3.397111 10.958419 48 H 9.558829 5.880369 11.036011 3.397147 9.038838 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363948 33 H 5.678142 4.916014 6.773049 6.146143 6.979701 34 H 6.899054 6.377850 8.126445 7.687769 8.479589 35 H 6.150586 4.565760 7.074608 5.743895 6.905396 36 H 7.639321 6.260898 8.677016 7.486570 8.615080 37 H 6.509503 5.482732 7.585333 6.720897 7.682278 38 H 6.873411 5.226615 7.725619 6.299120 7.480107 39 H 8.690667 6.897223 9.565422 7.963964 9.247127 40 H 11.112742 10.182990 12.338476 11.505081 12.523707 41 H 11.112527 9.370711 12.031884 10.437430 11.729576 42 H 9.166595 8.548576 10.314486 9.767877 10.593154 43 H 2.920529 4.305736 4.253358 5.305674 5.289062 44 H 9.803742 8.399777 10.562399 9.268819 10.321086 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294443 3.328527 0.000000 34 H 9.846640 2.571642 1.773962 0.000000 35 H 8.141011 3.051660 4.215746 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980788 2.482550 4.885741 4.825137 1.768737 38 H 8.647584 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256082 4.486579 4.652262 3.442166 40 H 13.875083 4.513951 6.118342 4.702633 6.487324 41 H 12.865169 5.744476 6.555640 6.209521 5.500871 42 H 11.887813 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587259 5.141616 5.891202 44 H 11.334373 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840007 5.867581 6.891175 6.631542 46 H 4.589354 5.530703 4.446590 5.899198 3.688229 47 H 2.664816 8.941154 7.651597 8.952879 8.098479 48 H 2.666825 8.004645 6.646376 8.236624 5.947174 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023010 4.583691 2.405782 0.000000 40 H 5.021534 6.209499 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283761 42 H 6.214798 6.991694 4.554504 5.339770 4.212590 43 H 6.831468 5.670336 6.556953 8.231806 9.323956 44 H 7.098662 8.263757 3.744278 4.600378 6.581954 45 H 7.972305 6.748440 7.384626 9.197658 11.157182 46 H 5.406847 4.841002 4.341382 5.882828 9.420583 47 H 9.670488 8.509714 8.744788 10.619195 13.242984 48 H 7.709265 7.107724 6.403256 7.938099 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505683 4.152652 9.280200 0.000000 45 H 11.556810 9.167442 2.264012 10.224169 0.000000 46 H 8.351947 8.005030 4.767166 7.662289 4.279379 47 H 13.080875 11.118334 4.706559 11.477681 2.452030 48 H 10.373801 10.204413 6.322576 9.286139 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337276597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938917030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003409 -0.000002062 2 9 0.000000101 -0.000003731 -0.000001467 3 9 0.000000379 -0.000000417 -0.000001890 4 8 -0.000000031 0.000001506 0.000000495 5 7 -0.000000659 -0.000001914 0.000002587 6 7 0.000000286 0.000000203 -0.000001075 7 7 -0.000001113 -0.000000185 0.000003791 8 7 -0.000001346 -0.000002305 0.000004486 9 7 -0.000000027 0.000005585 0.000002147 10 6 0.000000032 -0.000000372 -0.000000318 11 6 0.000000551 -0.000000684 -0.000002044 12 6 -0.000000407 -0.000001964 0.000001158 13 6 0.000000116 -0.000000361 -0.000000836 14 6 0.000000938 0.000001041 -0.000003423 15 6 0.000000291 -0.000001092 -0.000001765 16 6 0.000000338 -0.000002023 -0.000001273 17 6 0.000000224 0.000001281 -0.000000500 18 6 0.000000324 -0.000000541 -0.000000917 19 6 0.000000197 -0.000002124 -0.000001648 20 6 0.000000429 0.000001330 -0.000000920 21 6 -0.000001113 -0.000003178 0.000003302 22 6 0.000000192 -0.000002477 -0.000001381 23 6 0.000000395 -0.000000360 -0.000001626 24 6 0.000000050 0.000000708 -0.000000274 25 6 -0.000001267 -0.000000732 0.000004953 26 6 0.000000030 0.000000073 -0.000000177 27 6 0.000000174 0.000002642 0.000000322 28 6 0.000000001 0.000001329 0.000000388 29 6 0.000000125 0.000003892 0.000000972 30 6 0.000000070 0.000003250 0.000000993 31 6 -0.000000489 0.000004364 0.000001846 32 1 0.000000584 -0.000001980 -0.000002824 33 1 -0.000000568 -0.000001665 0.000001672 34 1 -0.000000390 -0.000003393 0.000000542 35 1 0.000000862 0.000002299 -0.000002750 36 1 0.000001058 0.000001340 -0.000003689 37 1 0.000001263 0.000000752 -0.000004754 38 1 -0.000000332 0.000001429 0.000001789 39 1 0.000000168 0.000002586 -0.000000040 40 1 0.000000266 -0.000003444 -0.000002112 41 1 0.000000386 0.000002612 -0.000000756 42 1 -0.000001025 -0.000004616 0.000002664 43 1 0.000000067 -0.000003442 -0.000001164 44 1 -0.000001489 0.000000318 0.000005994 45 1 0.000000041 -0.000001414 -0.000000524 46 1 0.000000204 0.000003142 0.000000181 47 1 -0.000000133 0.000000781 0.000000584 48 1 0.000000041 0.000005362 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005994 RMS 0.000001942 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 0.000000045 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 7.28D-12 DEPred=-2.17D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00285 0.00364 0.00420 0.00594 Eigenvalues --- 0.00794 0.00909 0.01105 0.01552 0.01587 Eigenvalues --- 0.01837 0.01877 0.01958 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02225 0.02236 Eigenvalues --- 0.02246 0.02247 0.02255 0.02282 0.02297 Eigenvalues --- 0.02312 0.02317 0.02319 0.02332 0.02472 Eigenvalues --- 0.02555 0.02667 0.03175 0.03341 0.04080 Eigenvalues --- 0.04844 0.04987 0.05173 0.05523 0.05661 Eigenvalues --- 0.05780 0.05880 0.06107 0.06546 0.07244 Eigenvalues --- 0.07527 0.07902 0.08414 0.09305 0.12748 Eigenvalues --- 0.14700 0.15499 0.15760 0.15949 0.15997 Eigenvalues --- 0.15999 0.16002 0.16006 0.16017 0.16026 Eigenvalues --- 0.16034 0.16130 0.16164 0.16965 0.17685 Eigenvalues --- 0.18262 0.18970 0.21095 0.21971 0.22291 Eigenvalues --- 0.22485 0.23043 0.23266 0.23906 0.23990 Eigenvalues --- 0.24619 0.24742 0.24845 0.25006 0.25165 Eigenvalues --- 0.25314 0.25747 0.26631 0.26650 0.27701 Eigenvalues --- 0.28637 0.29764 0.30025 0.31173 0.32090 Eigenvalues --- 0.32961 0.33393 0.33549 0.34831 0.34941 Eigenvalues --- 0.35004 0.35036 0.35333 0.35413 0.35904 Eigenvalues --- 0.35934 0.35969 0.36033 0.36069 0.36121 Eigenvalues --- 0.36219 0.36336 0.36492 0.36584 0.36785 Eigenvalues --- 0.37960 0.40086 0.41743 0.42842 0.42966 Eigenvalues --- 0.43795 0.44357 0.45280 0.46198 0.46931 Eigenvalues --- 0.47260 0.47410 0.47676 0.48116 0.48342 Eigenvalues --- 0.48906 0.49574 0.50150 0.52737 0.53861 Eigenvalues --- 0.54173 0.54801 0.56238 0.58618 0.60991 Eigenvalues --- 0.65623 0.68790 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.79675429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56601 0.43399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 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3.13802 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.889743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597334 2.605476 2 9 0 -3.552193 -0.914076 1.745988 3 9 0 -6.931273 -0.946162 -1.482584 4 8 0 -0.781811 0.289163 -1.229430 5 7 0 -2.155321 1.985559 0.792025 6 7 0 1.555544 -1.055266 0.244781 7 7 0 -1.943806 2.720314 -0.320350 8 7 0 -3.759602 3.467980 0.783463 9 7 0 8.629792 0.828589 -1.738315 10 6 0 -1.498919 -0.196726 -0.124172 11 6 0 -0.868846 -1.561536 0.269909 12 6 0 -1.356859 0.807934 1.038785 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487957 -0.938976 15 6 0 0.484338 -1.383577 0.891253 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410412 -0.241554 -1.794936 18 6 0 2.646538 -0.947038 1.074618 19 6 0 -5.262377 -0.941249 0.156317 20 6 0 -4.740100 -0.422367 -2.148876 21 6 0 -3.247927 2.435173 1.424821 22 6 0 2.385731 -1.203373 2.393209 23 6 0 -5.644074 -0.769087 -1.162302 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930770 3.596649 -0.276162 26 6 0 5.115887 -0.571106 1.249848 27 6 0 4.002986 -0.207972 -0.854854 28 6 0 6.321953 -0.210273 0.681422 29 6 0 5.204960 0.153689 -1.433395 30 6 0 6.373602 0.155445 -0.667373 31 6 0 7.618516 0.527049 -1.258890 32 1 0 -1.530341 -1.997881 1.019781 33 1 0 -0.309781 1.097451 1.110583 34 1 0 -1.677496 0.381433 1.984434 35 1 0 -0.088055 -2.064650 -1.668709 36 1 0 -1.750480 -2.615729 -1.401885 37 1 0 -0.402018 -3.464963 -0.634793 38 1 0 -1.000096 1.231856 -1.316845 39 1 0 -2.680050 0.024161 -2.544450 40 1 0 -5.973703 -1.208746 0.922034 41 1 0 -5.077584 -0.298352 -3.166824 42 1 0 -3.619610 1.987753 2.331479 43 1 0 3.059520 -1.180715 3.232075 44 1 0 -3.047985 4.353597 -1.033123 45 1 0 5.093743 -0.861480 2.290911 46 1 0 3.092473 -0.211820 -1.435473 47 1 0 7.227143 -0.212521 1.271151 48 1 0 5.247027 0.436397 -2.475350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946634 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073112 4.828728 7 N 5.862493 4.479448 6.298307 2.843792 1.349808 8 N 7.011580 4.491313 5.888898 4.798317 2.184344 9 N 9.333277 12.789762 15.664032 9.440774 11.138216 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550791 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235069 9.913312 4.311660 5.633635 19 C 6.509653 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788290 3.378342 5.783897 4.210954 1.340288 22 C 1.712068 5.980094 10.094281 5.038304 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603864 11.055691 5.099748 6.617432 25 C 6.978958 4.982159 6.172246 4.057858 2.082776 26 C 4.700954 8.689038 12.358840 6.455209 7.721179 27 C 4.959417 8.021451 10.977112 4.825115 6.741552 28 C 6.071266 9.956274 13.448884 7.373212 8.757744 29 C 6.274978 9.377437 12.186068 5.991777 7.904554 30 C 6.752637 10.270813 13.375269 7.178700 8.844303 31 C 8.176438 11.657224 14.625893 8.403746 10.092640 32 H 2.792563 2.406220 6.044668 3.293906 4.038597 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180030 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998423 6.936519 2.492931 5.170397 36 H 4.823345 4.006357 5.443766 3.066995 5.113609 37 H 3.908461 4.700929 7.049417 3.819856 5.900684 38 H 5.137429 4.527601 6.320609 0.971575 2.519910 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925843 2.574771 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645771 2.961074 5.841408 4.859874 2.124632 43 H 2.445003 6.781909 11.049840 6.068063 6.570670 44 H 7.934117 5.977128 6.585544 4.657649 3.120195 45 H 4.433387 8.663251 12.603470 6.945425 7.931029 46 H 4.880079 7.400435 10.050720 3.911971 6.109793 47 H 6.772713 10.812573 14.442369 8.405233 9.648406 48 H 7.094057 9.852398 12.296668 6.157994 8.238349 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834677 12.915991 0.000000 10 C 3.194207 2.957285 4.400517 10.307643 0.000000 11 C 2.476814 4.454008 5.823764 9.998489 1.554026 12 C 3.547400 2.418461 3.593634 10.365612 1.543370 13 C 4.628594 3.288606 4.147157 11.729978 1.526363 14 C 2.979505 5.373904 6.881708 10.002837 2.537746 15 C 1.293521 4.919938 6.446724 8.840629 2.524482 16 C 5.496476 4.074241 4.236194 12.846159 2.558862 17 C 5.429852 3.619116 4.531083 12.087800 2.539147 18 C 1.374995 6.038764 7.785614 6.845785 4.380055 19 C 6.819449 4.964592 4.700313 14.132032 3.846636 20 C 6.765005 4.586852 4.969385 13.434562 3.828263 21 C 6.053841 2.197193 1.319030 12.396240 3.519275 22 C 2.308005 6.442330 7.885299 7.758006 4.737199 23 C 7.341409 5.155268 5.028914 14.374547 4.311337 24 C 2.445362 6.791876 8.700611 5.379526 5.486824 25 C 6.483727 1.320611 1.351415 11.976921 4.057462 26 C 3.731033 7.945957 9.762481 4.820352 6.766369 27 C 2.813730 6.650180 8.743824 4.823100 5.550223 28 C 4.860383 8.826929 10.732088 3.501497 7.862264 29 C 4.194769 7.676672 9.811338 3.503989 6.839506 30 C 5.050894 8.710813 10.759165 2.586587 7.899094 31 C 6.443941 9.855419 11.928195 1.159075 9.216238 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977120 2.711326 4.198532 9.386398 2.147920 34 H 3.942467 3.294437 3.912067 10.968090 2.193712 35 H 2.716932 5.306390 7.078376 9.185670 2.804510 36 H 4.009533 5.447977 6.769330 10.941964 2.747256 37 H 3.226816 6.382291 7.832656 10.061111 3.485010 38 H 3.768408 2.024624 4.126308 9.647539 1.926691 39 H 5.185098 3.571824 4.909208 11.367036 2.702149 40 H 7.561203 5.763775 5.176216 14.982999 4.705574 41 H 7.497357 5.199551 5.614900 13.827610 4.698394 42 H 6.355823 3.221359 2.146397 12.959735 3.911457 43 H 3.346880 7.271247 8.608512 7.731107 5.745606 44 H 7.216739 2.096394 2.142592 12.218570 4.891956 45 H 4.091828 8.317153 9.969871 5.620911 7.052497 46 H 2.428334 5.933382 8.087987 5.642346 4.774999 47 H 5.825005 9.759134 11.597089 3.479686 8.836930 48 H 4.821952 7.846553 10.046378 3.484270 7.171936 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371316 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704767 4.808445 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366316 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501132 6.979106 5.285147 3.571651 25 C 5.581809 3.461678 4.002654 6.489714 6.150486 26 C 6.144775 6.621385 8.269688 6.568707 4.715925 27 C 5.179959 5.774588 6.983524 5.293242 4.100222 28 C 7.328223 7.754264 9.364837 7.626027 5.958055 29 C 6.537152 7.042526 8.246543 6.554575 5.481920 30 C 7.501972 7.943346 9.359970 7.624939 6.283418 31 C 8.873259 9.269065 10.655293 8.922743 7.692210 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714523 1.085801 2.893620 4.194910 2.997304 35 H 2.149651 4.146339 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899321 2.122760 3.538918 4.878436 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723182 3.413902 5.318312 6.969984 42 H 4.941075 2.860607 3.749424 6.231314 5.502954 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210399 7.006832 45 H 6.334588 6.779752 8.538668 6.892018 4.845436 46 H 4.519083 5.192149 6.137570 4.513490 3.686331 47 H 8.268456 8.647567 10.346990 8.606365 6.854277 48 H 6.995147 7.489893 8.494170 6.867077 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190239 6.804904 4.131263 4.812839 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074606 25 C 4.521424 4.155543 7.319568 5.120152 4.788865 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057454 7.472840 2.471646 9.349177 8.840928 28 C 10.267253 10.042522 3.769098 11.619242 11.420359 29 C 9.370692 8.632008 3.747967 10.643835 9.987391 30 C 10.402824 9.856771 4.259227 11.716537 11.226892 31 C 11.743522 11.068665 5.686718 13.041324 12.426941 32 H 2.760639 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204134 4.614095 4.235903 5.206716 35 H 4.580976 3.791790 4.031489 5.600568 4.956731 36 H 3.415814 2.923452 5.315202 4.191098 3.782415 37 H 4.580931 4.559246 4.307636 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005960 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694771 7.032589 4.001134 5.209391 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390811 4.671950 8.060205 5.861202 5.188254 45 H 9.207637 9.455110 2.734136 10.574124 10.798565 46 H 7.291302 6.512880 2.653293 8.536357 7.867813 47 H 11.198416 11.070650 4.643283 12.560335 12.448113 48 H 9.705400 8.710558 4.612885 10.921134 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847643 2.534264 9.728018 0.000000 25 C 2.083976 7.644013 5.216025 8.073946 0.000000 26 C 8.889416 3.026679 11.028800 1.398222 9.189536 27 C 8.047289 3.762479 9.668254 1.398191 7.930132 28 C 9.956588 4.405713 12.120123 2.416766 10.050995 29 C 9.210096 4.942931 10.891581 2.416757 8.909729 30 C 10.106843 5.207366 12.063344 2.792941 9.928055 31 C 11.354419 6.611673 13.326124 4.220452 11.030668 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768914 6.091359 4.607974 3.877968 34 H 2.645235 4.380471 5.192242 5.889962 4.125361 35 H 6.308972 4.833280 5.727502 4.808718 6.486180 36 H 5.978648 5.788414 4.315966 6.336010 6.422927 37 H 6.866790 4.696290 5.918205 5.337372 7.509299 38 H 3.743988 5.581995 5.059070 5.562382 3.225333 39 H 4.678736 7.179796 3.365265 7.308236 4.239183 40 H 4.578296 8.487905 2.155553 9.943323 5.812654 41 H 5.648275 9.350621 2.135559 9.735985 5.304317 42 H 1.077201 6.800825 4.889287 8.190615 3.140515 43 H 7.491642 1.076197 9.758715 2.940266 8.427011 44 H 3.124390 8.493817 5.744411 8.685437 1.076893 45 H 9.011187 2.731425 11.279802 2.155349 9.531925 46 H 7.442347 4.017645 8.758563 2.137561 7.219965 47 H 10.805600 5.067550 13.111052 3.397110 10.958428 48 H 9.558801 5.880368 11.036003 3.397147 9.038804 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678147 4.915997 6.773051 6.146127 6.979693 34 H 6.899058 6.377839 8.126447 7.687758 8.479584 35 H 6.150582 4.565767 7.074605 5.743902 6.905397 36 H 7.639318 6.260903 8.677014 7.486576 8.615082 37 H 6.509498 5.482744 7.585329 6.720909 7.682282 38 H 6.873415 5.226602 7.725620 6.299107 7.480100 39 H 8.690666 6.897216 9.565421 7.963957 9.247123 40 H 11.112743 10.182986 12.338477 11.505076 12.523705 41 H 11.112526 9.370706 12.031883 10.437424 11.729572 42 H 9.166602 8.548560 10.314489 9.767860 10.593146 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803747 8.399754 10.562401 9.268794 10.321074 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294435 3.328527 0.000000 34 H 9.846633 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980792 2.482550 4.885741 4.825138 1.768737 38 H 8.647576 4.021465 2.527252 3.475706 3.438398 39 H 10.390670 4.256081 4.486579 4.652263 3.442164 40 H 13.875079 4.513952 6.118342 4.702633 6.487324 41 H 12.865164 5.744475 6.555640 6.209522 5.500869 42 H 11.887803 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587261 5.141618 5.891201 44 H 11.334358 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840005 5.867594 6.891186 6.631534 46 H 4.589354 5.530705 4.446563 5.899180 3.688243 47 H 2.664815 8.941153 7.651603 8.952885 8.098474 48 H 2.666825 8.004646 6.646354 8.236608 5.947185 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023008 4.583689 2.405783 0.000000 40 H 5.021535 6.209500 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283761 42 H 6.214797 6.991693 4.554503 5.339771 4.212588 43 H 6.831468 5.670335 6.556954 8.231806 9.323958 44 H 7.098662 8.263757 3.744277 4.600380 6.581954 45 H 7.972298 6.748427 7.384635 9.197660 11.157186 46 H 5.406857 4.841023 4.341358 5.882818 9.420576 47 H 9.670483 8.509706 8.744793 10.619195 13.242986 48 H 7.709274 7.107740 6.403236 7.938090 11.838644 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505686 4.152652 9.280201 0.000000 45 H 11.556811 9.167458 2.264016 10.224185 0.000000 46 H 8.351940 8.005005 4.767164 7.662254 4.279378 47 H 13.080875 11.118343 4.706560 11.477690 2.452030 48 H 10.373793 10.204389 6.322574 9.286102 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339420237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941060650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3202 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000003398 -0.000001960 2 9 0.000000108 -0.000003725 -0.000001519 3 9 0.000000498 -0.000000397 -0.000001879 4 8 -0.000000013 0.000001413 0.000000473 5 7 -0.000000936 -0.000001899 0.000002788 6 7 0.000000307 0.000000218 -0.000001223 7 7 -0.000000914 -0.000000272 0.000003773 8 7 -0.000001354 -0.000002535 0.000004716 9 7 -0.000000210 0.000005519 0.000002236 10 6 0.000000060 -0.000000338 -0.000000275 11 6 0.000000450 -0.000000701 -0.000002130 12 6 -0.000000450 -0.000001930 0.000001137 13 6 0.000000160 -0.000000406 -0.000000589 14 6 0.000000942 0.000001013 -0.000003418 15 6 0.000000422 -0.000001064 -0.000001750 16 6 0.000000093 -0.000002069 -0.000001312 17 6 0.000000211 0.000001305 -0.000000588 18 6 0.000000110 -0.000000590 -0.000000860 19 6 0.000000335 -0.000002091 -0.000001741 20 6 0.000000281 0.000001311 -0.000000924 21 6 -0.000001034 -0.000003172 0.000003235 22 6 0.000000114 -0.000002514 -0.000001245 23 6 0.000000332 -0.000000414 -0.000001421 24 6 0.000000129 0.000000718 -0.000000221 25 6 -0.000001326 -0.000000605 0.000004862 26 6 0.000000102 0.000000082 -0.000000069 27 6 0.000000114 0.000002647 0.000000180 28 6 -0.000000045 0.000001313 0.000000530 29 6 0.000000065 0.000003867 0.000000887 30 6 -0.000000029 0.000003221 0.000001030 31 6 -0.000000020 0.000004508 0.000001618 32 1 0.000000570 -0.000001978 -0.000002805 33 1 -0.000000535 -0.000001669 0.000001666 34 1 -0.000000373 -0.000003394 0.000000508 35 1 0.000000883 0.000002318 -0.000002760 36 1 0.000001036 0.000001339 -0.000003695 37 1 0.000001265 0.000000747 -0.000004746 38 1 -0.000000343 0.000001524 0.000001779 39 1 0.000000241 0.000002627 -0.000000109 40 1 0.000000325 -0.000003432 -0.000002173 41 1 0.000000390 0.000002631 -0.000000801 42 1 -0.000000969 -0.000004544 0.000002525 43 1 0.000000045 -0.000003443 -0.000001198 44 1 -0.000001494 0.000000379 0.000005927 45 1 0.000000025 -0.000001373 -0.000000530 46 1 0.000000173 0.000003104 0.000000170 47 1 -0.000000099 0.000000816 0.000000608 48 1 0.000000051 0.000005336 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000029 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -1.09D-11 DEPred=-7.89D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00226 0.00373 0.00450 0.00602 Eigenvalues --- 0.00795 0.00921 0.01126 0.01535 0.01585 Eigenvalues --- 0.01838 0.01883 0.01957 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02246 0.02248 0.02255 0.02281 0.02296 Eigenvalues --- 0.02314 0.02317 0.02321 0.02333 0.02461 Eigenvalues --- 0.02552 0.02661 0.03190 0.03398 0.04099 Eigenvalues --- 0.04863 0.05135 0.05174 0.05520 0.05666 Eigenvalues --- 0.05780 0.05929 0.06124 0.06568 0.07270 Eigenvalues --- 0.07542 0.07916 0.08418 0.09355 0.12764 Eigenvalues --- 0.14767 0.15531 0.15749 0.15949 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16018 0.16022 Eigenvalues --- 0.16034 0.16126 0.16169 0.16972 0.17679 Eigenvalues --- 0.18266 0.18993 0.21356 0.21977 0.22299 Eigenvalues --- 0.22472 0.23172 0.23253 0.23897 0.24019 Eigenvalues --- 0.24652 0.24742 0.24894 0.25005 0.25170 Eigenvalues --- 0.25319 0.25748 0.26606 0.26793 0.27727 Eigenvalues --- 0.28662 0.29633 0.30078 0.31312 0.32166 Eigenvalues --- 0.33005 0.33395 0.33583 0.34891 0.34943 Eigenvalues --- 0.35005 0.35044 0.35336 0.35470 0.35911 Eigenvalues --- 0.35934 0.35969 0.36037 0.36072 0.36127 Eigenvalues --- 0.36214 0.36327 0.36500 0.36585 0.36841 Eigenvalues --- 0.38010 0.40083 0.41703 0.42808 0.42954 Eigenvalues --- 0.43755 0.44451 0.45290 0.46190 0.46935 Eigenvalues --- 0.47290 0.47453 0.47799 0.48117 0.48341 Eigenvalues --- 0.48945 0.49609 0.50129 0.52764 0.53764 Eigenvalues --- 0.54146 0.54929 0.56360 0.58765 0.61005 Eigenvalues --- 0.65691 0.68794 1.29094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.60980584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55746 0.44254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 -0.00000 0.00000 -0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 -0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01344 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.068929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597335 2.605475 2 9 0 -3.552192 -0.914078 1.745987 3 9 0 -6.931274 -0.946161 -1.482583 4 8 0 -0.781812 0.289164 -1.229431 5 7 0 -2.155321 1.985558 0.792027 6 7 0 1.555544 -1.055266 0.244780 7 7 0 -1.943808 2.720315 -0.320348 8 7 0 -3.759602 3.467980 0.783467 9 7 0 8.629794 0.828587 -1.738313 10 6 0 -1.498919 -0.196725 -0.124173 11 6 0 -0.868846 -1.561536 0.269907 12 6 0 -1.356859 0.807934 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487956 -0.938979 15 6 0 0.484338 -1.383577 0.891252 16 6 0 -3.928508 -0.752145 0.455810 17 6 0 -3.410413 -0.241552 -1.794936 18 6 0 2.646538 -0.947038 1.074617 19 6 0 -5.262377 -0.941250 0.156317 20 6 0 -4.740101 -0.422365 -2.148876 21 6 0 -3.247927 2.435172 1.424824 22 6 0 2.385731 -1.203373 2.393208 23 6 0 -5.644075 -0.769086 -1.162301 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930771 3.596650 -0.276158 26 6 0 5.115886 -0.571097 1.249850 27 6 0 4.002988 -0.207981 -0.854857 28 6 0 6.321952 -0.210265 0.681425 29 6 0 5.204963 0.153679 -1.433397 30 6 0 6.373604 0.155444 -0.667373 31 6 0 7.618517 0.527047 -1.258889 32 1 0 -1.530340 -1.997881 1.019778 33 1 0 -0.309781 1.097451 1.110582 34 1 0 -1.677495 0.381432 1.984433 35 1 0 -0.088054 -2.064649 -1.668712 36 1 0 -1.750480 -2.615728 -1.401888 37 1 0 -0.402018 -3.464962 -0.634796 38 1 0 -1.000096 1.231857 -1.316845 39 1 0 -2.680052 0.024163 -2.544450 40 1 0 -5.973703 -1.208747 0.922034 41 1 0 -5.077586 -0.298349 -3.166823 42 1 0 -3.619608 1.987752 2.331482 43 1 0 3.059519 -1.180717 3.232074 44 1 0 -3.047987 4.353597 -1.033119 45 1 0 5.093740 -0.861463 2.290916 46 1 0 3.092477 -0.211836 -1.435478 47 1 0 7.227140 -0.212506 1.271156 48 1 0 5.247032 0.436380 -2.475355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946633 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828728 7 N 5.862492 4.479448 6.298306 2.843793 1.349808 8 N 7.011578 4.491313 5.888899 4.798318 2.184344 9 N 9.333277 12.789762 15.664034 9.440777 11.138219 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550790 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235068 9.913312 4.311661 5.633634 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788288 3.378343 5.783898 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038304 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055692 5.099749 6.617433 25 C 6.978957 4.982159 6.172246 4.057858 2.082776 26 C 4.700954 8.689036 12.358840 6.455209 7.721175 27 C 4.959418 8.021453 10.977115 4.825119 6.741559 28 C 6.071266 9.956272 13.448884 7.373212 8.757742 29 C 6.274979 9.377438 12.186071 5.991780 7.904561 30 C 6.752637 10.270813 13.375271 7.178702 8.844305 31 C 8.176438 11.657224 14.625895 8.403748 10.092642 32 H 2.792563 2.406219 6.044668 3.293906 4.038597 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998423 6.936520 2.492931 5.170397 36 H 4.823346 4.006357 5.443766 3.066995 5.113609 37 H 3.908462 4.700929 7.049417 3.819856 5.900684 38 H 5.137429 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925842 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645769 2.961076 5.841410 4.859875 2.124632 43 H 2.445002 6.781907 11.049839 6.068064 6.570669 44 H 7.934117 5.977128 6.585543 4.657650 3.120195 45 H 4.433386 8.663247 12.603469 6.945423 7.931021 46 H 4.880080 7.400439 10.050724 3.911978 6.109804 47 H 6.772713 10.812570 14.442369 8.405232 9.648401 48 H 7.094058 9.852400 12.296672 6.157999 8.238359 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834681 12.915994 0.000000 10 C 3.194208 2.957285 4.400518 10.307645 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547400 2.418461 3.593634 10.365613 1.543370 13 C 4.628595 3.288606 4.147158 11.729979 1.526363 14 C 2.979505 5.373904 6.881709 10.002837 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496476 4.074240 4.236194 12.846161 2.558862 17 C 5.429853 3.619115 4.531084 12.087803 2.539147 18 C 1.374995 6.038765 7.785614 6.845785 4.380055 19 C 6.819449 4.964591 4.700314 14.132033 3.846636 20 C 6.765006 4.586851 4.969386 13.434565 3.828263 21 C 6.053841 2.197193 1.319030 12.396241 3.519276 22 C 2.308005 6.442330 7.885297 7.758006 4.737198 23 C 7.341409 5.155267 5.028914 14.374549 4.311337 24 C 2.445362 6.791877 8.700612 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976925 4.057462 26 C 3.731034 7.945954 9.762475 4.820352 6.766368 27 C 2.813730 6.650188 8.743832 4.823100 5.550226 28 C 4.860383 8.826927 10.732084 3.501497 7.862264 29 C 4.194769 7.676681 9.811345 3.503989 6.839509 30 C 5.050894 8.710817 10.759167 2.586587 7.899095 31 C 6.443941 9.855422 11.928197 1.159075 9.216239 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977120 2.711326 4.198532 9.386399 2.147920 34 H 3.942466 3.294437 3.912067 10.968090 2.193712 35 H 2.716932 5.306391 7.078377 9.185670 2.804510 36 H 4.009533 5.447977 6.769331 10.941964 2.747255 37 H 3.226816 6.382291 7.832657 10.061110 3.485010 38 H 3.768409 2.024624 4.126309 9.647541 1.926691 39 H 5.185099 3.571823 4.909209 11.367039 2.702149 40 H 7.561203 5.763774 5.176217 14.983000 4.705574 41 H 7.497358 5.199550 5.614901 13.827613 4.698394 42 H 6.355823 3.221359 2.146397 12.959735 3.911458 43 H 3.346880 7.271247 8.608511 7.731107 5.745606 44 H 7.216740 2.096394 2.142592 12.218575 4.891956 45 H 4.091828 8.317146 9.969861 5.620910 7.052495 46 H 2.428334 5.933396 8.088000 5.642346 4.775005 47 H 5.825005 9.759130 11.597082 3.479686 8.836928 48 H 4.821952 7.846565 10.046390 3.484270 7.171940 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366316 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501132 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144776 6.621382 8.269687 6.568709 4.715925 27 C 5.179959 5.774593 6.983526 5.293240 4.100222 28 C 7.328223 7.754261 9.364836 7.626029 5.958055 29 C 6.537153 7.042531 8.246546 6.554573 5.481920 30 C 7.501972 7.943347 9.359972 7.624939 6.283418 31 C 8.873259 9.269066 10.655295 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703446 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749426 6.231315 5.502954 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334589 6.779745 8.538666 6.892023 4.845436 46 H 4.519083 5.192157 6.137575 4.513485 3.686331 47 H 8.268456 8.647562 10.346989 8.606368 6.854277 48 H 6.995147 7.489900 8.494174 6.867074 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190240 6.804903 4.131264 4.812840 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870658 7.705521 1.466535 9.215922 9.074608 25 C 4.521424 4.155543 7.319568 5.120152 4.788864 26 C 9.080987 9.059640 2.503940 10.442278 10.426598 27 C 8.057456 7.472844 2.471646 9.349179 8.840931 28 C 10.267252 10.042523 3.769098 11.619241 11.420359 29 C 9.370695 8.632011 3.747967 10.643837 9.987394 30 C 10.402825 9.856773 4.259227 11.716538 11.226894 31 C 11.743523 11.068667 5.686718 13.041325 12.426943 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204134 4.614094 4.235903 5.206716 35 H 4.580976 3.791791 4.031489 5.600569 4.956732 36 H 3.415814 2.923452 5.315202 4.191098 3.782416 37 H 4.580931 4.559247 4.307636 5.533360 5.510789 38 H 3.956535 2.865158 4.874897 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694772 7.032588 4.001135 5.209393 43 H 7.531523 8.246992 2.209022 8.875336 9.505987 44 H 5.390810 4.671950 8.060206 5.861202 5.188254 45 H 9.207634 9.455109 2.734137 10.574121 10.798565 46 H 7.291306 6.512885 2.653293 8.536361 7.867817 47 H 11.198414 11.070650 4.643283 12.560334 12.448113 48 H 9.705403 8.710563 4.612886 10.921137 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847643 2.534264 9.728019 0.000000 25 C 2.083977 7.644013 5.216025 8.073947 0.000000 26 C 8.889411 3.026679 11.028799 1.398222 9.189532 27 C 8.047296 3.762480 9.668257 1.398191 7.930141 28 C 9.956583 4.405712 12.120124 2.416766 10.050993 29 C 9.210102 4.942931 10.891584 2.416757 8.909738 30 C 10.106844 5.207367 12.063345 2.792941 9.928058 31 C 11.354420 6.611673 13.326126 4.220453 11.030671 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768913 6.091358 4.607974 3.877968 34 H 2.645235 4.380469 5.192242 5.889961 4.125361 35 H 6.308973 4.833281 5.727503 4.808718 6.486181 36 H 5.978649 5.788414 4.315966 6.336010 6.422927 37 H 6.866791 4.696290 5.918206 5.337372 7.509299 38 H 3.743989 5.581995 5.059070 5.562383 3.225334 39 H 4.678737 7.179796 3.365265 7.308238 4.239183 40 H 4.578297 8.487904 2.155553 9.943323 5.812653 41 H 5.648276 9.350621 2.135559 9.735986 5.304317 42 H 1.077201 6.800822 4.889289 8.190614 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427010 44 H 3.124390 8.493817 5.744410 8.685439 1.076893 45 H 9.011177 2.731424 11.279801 2.155349 9.531916 46 H 7.442358 4.017645 8.758567 2.137561 7.219980 47 H 10.805593 5.067550 13.111051 3.397110 10.958422 48 H 9.558812 5.880369 11.036007 3.397147 9.038818 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678143 4.916003 6.773048 6.146132 6.979694 34 H 6.899054 6.377842 8.126444 7.687761 8.479584 35 H 6.150585 4.565765 7.074607 5.743900 6.905397 36 H 7.639320 6.260901 8.677016 7.486574 8.615082 37 H 6.509502 5.482740 7.585332 6.720905 7.682282 38 H 6.873413 5.226607 7.725619 6.299112 7.480102 39 H 8.690667 6.897220 9.565422 7.963961 9.247126 40 H 11.112742 10.182988 12.338476 11.505078 12.523705 41 H 11.112527 9.370709 12.031884 10.437428 11.729574 42 H 9.166596 8.548565 10.314484 9.767865 10.593147 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803744 8.399764 10.562399 9.268804 10.321078 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294436 3.328527 0.000000 34 H 9.846634 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980792 2.482550 4.885741 4.825137 1.768737 38 H 8.647579 4.021465 2.527252 3.475706 3.438398 39 H 10.390673 4.256081 4.486579 4.652262 3.442166 40 H 13.875080 4.513951 6.118342 4.702633 6.487325 41 H 12.865167 5.744475 6.555640 6.209522 5.500870 42 H 11.887804 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587261 5.141616 5.891201 44 H 11.334363 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840006 5.867587 6.891179 6.631538 46 H 4.589354 5.530704 4.446573 5.899186 3.688238 47 H 2.664815 8.941153 7.651598 8.952880 8.098477 48 H 2.666825 8.004646 6.646362 8.236613 5.947181 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023008 4.583689 2.405782 0.000000 40 H 5.021535 6.209500 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731793 2.497905 4.283761 42 H 6.214798 6.991694 4.554504 5.339772 4.212590 43 H 6.831468 5.670336 6.556955 8.231807 9.323956 44 H 7.098663 8.263757 3.744278 4.600380 6.581953 45 H 7.972302 6.748434 7.384631 9.197660 11.157183 46 H 5.406853 4.841015 4.341369 5.882823 9.420579 47 H 9.670486 8.509711 8.744790 10.619196 13.242984 48 H 7.709271 7.107734 6.403244 7.938095 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505685 4.152652 9.280201 0.000000 45 H 11.556811 9.167448 2.264014 10.224177 0.000000 46 H 8.351944 8.005015 4.767165 7.662270 4.279379 47 H 13.080876 11.118335 4.706559 11.477684 2.452030 48 H 10.373798 10.204398 6.322575 9.286118 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338624401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940264829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000003378 -0.000001957 2 9 0.000000109 -0.000003709 -0.000001553 3 9 0.000000531 -0.000000390 -0.000001878 4 8 0.000000013 0.000001376 0.000000451 5 7 -0.000001041 -0.000001876 0.000002929 6 7 0.000000351 0.000000237 -0.000001304 7 7 -0.000000807 -0.000000315 0.000003712 8 7 -0.000001338 -0.000002624 0.000004800 9 7 -0.000000241 0.000005500 0.000002235 10 6 0.000000070 -0.000000345 -0.000000239 11 6 0.000000424 -0.000000711 -0.000002199 12 6 -0.000000481 -0.000001920 0.000001130 13 6 0.000000195 -0.000000418 -0.000000527 14 6 0.000000951 0.000001024 -0.000003411 15 6 0.000000424 -0.000001071 -0.000001689 16 6 -0.000000016 -0.000002095 -0.000001269 17 6 0.000000223 0.000001314 -0.000000617 18 6 0.000000016 -0.000000609 -0.000000824 19 6 0.000000376 -0.000002074 -0.000001791 20 6 0.000000195 0.000001292 -0.000000930 21 6 -0.000001016 -0.000003149 0.000003155 22 6 0.000000083 -0.000002541 -0.000001181 23 6 0.000000334 -0.000000429 -0.000001338 24 6 0.000000162 0.000000723 -0.000000226 25 6 -0.000001397 -0.000000552 0.000004868 26 6 0.000000210 0.000000081 -0.000000047 27 6 0.000000140 0.000002687 0.000000103 28 6 -0.000000032 0.000001338 0.000000360 29 6 0.000000226 0.000003897 0.000000970 30 6 -0.000000017 0.000003220 0.000001016 31 6 -0.000000148 0.000004488 0.000001708 32 1 0.000000559 -0.000001986 -0.000002786 33 1 -0.000000503 -0.000001676 0.000001658 34 1 -0.000000375 -0.000003390 0.000000507 35 1 0.000000888 0.000002326 -0.000002761 36 1 0.000001018 0.000001341 -0.000003701 37 1 0.000001269 0.000000740 -0.000004741 38 1 -0.000000362 0.000001554 0.000001780 39 1 0.000000274 0.000002633 -0.000000141 40 1 0.000000345 -0.000003422 -0.000002198 41 1 0.000000400 0.000002632 -0.000000811 42 1 -0.000000947 -0.000004519 0.000002470 43 1 0.000000035 -0.000003442 -0.000001219 44 1 -0.000001490 0.000000389 0.000005913 45 1 0.000000012 -0.000001406 -0.000000533 46 1 0.000000131 0.000003120 0.000000178 47 1 -0.000000130 0.000000788 0.000000594 48 1 0.000000028 0.000005348 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001943 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 0.000000042 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 1.77D-11 DEPred=-3.07D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00241 0.00368 0.00430 0.00595 Eigenvalues --- 0.00786 0.00916 0.01106 0.01549 0.01587 Eigenvalues --- 0.01837 0.01880 0.01956 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02206 0.02226 0.02237 Eigenvalues --- 0.02246 0.02248 0.02255 0.02282 0.02296 Eigenvalues --- 0.02313 0.02316 0.02319 0.02332 0.02468 Eigenvalues --- 0.02554 0.02680 0.03180 0.03345 0.04090 Eigenvalues --- 0.04858 0.05047 0.05169 0.05520 0.05664 Eigenvalues --- 0.05781 0.05904 0.06110 0.06522 0.07265 Eigenvalues --- 0.07540 0.07909 0.08422 0.09330 0.12764 Eigenvalues --- 0.14784 0.15507 0.15761 0.15950 0.15998 Eigenvalues --- 0.16000 0.16003 0.16011 0.16018 0.16024 Eigenvalues --- 0.16036 0.16132 0.16170 0.16993 0.17693 Eigenvalues --- 0.18259 0.18995 0.21156 0.21979 0.22294 Eigenvalues --- 0.22493 0.23073 0.23275 0.23912 0.24010 Eigenvalues --- 0.24644 0.24743 0.24850 0.25008 0.25175 Eigenvalues --- 0.25320 0.25745 0.26656 0.26696 0.27709 Eigenvalues --- 0.28646 0.29735 0.30035 0.31251 0.32108 Eigenvalues --- 0.32996 0.33362 0.33614 0.34835 0.34945 Eigenvalues --- 0.34999 0.35040 0.35336 0.35422 0.35915 Eigenvalues --- 0.35934 0.35970 0.36037 0.36073 0.36124 Eigenvalues --- 0.36208 0.36340 0.36531 0.36586 0.36790 Eigenvalues --- 0.37973 0.40099 0.41735 0.42879 0.42968 Eigenvalues --- 0.43834 0.44489 0.45314 0.46197 0.46877 Eigenvalues --- 0.47249 0.47407 0.47743 0.48122 0.48343 Eigenvalues --- 0.48975 0.49608 0.50139 0.52748 0.53590 Eigenvalues --- 0.54137 0.55069 0.56359 0.58648 0.61000 Eigenvalues --- 0.65885 0.68764 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.27402536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58183230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 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1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 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A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 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1.26298 D48 -3.03220 -0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11199 -0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19255 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21609 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12870 0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 0.00000 0.00000 0.00000 0.00000 1.85593 D64 -1.27466 0.00000 0.00000 0.00000 0.00000 -1.27465 D65 -2.26967 0.00000 0.00000 0.00000 0.00000 -2.26967 D66 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0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00308 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.438162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597329 2.605480 2 9 0 -3.552194 -0.914069 1.745989 3 9 0 -6.931272 -0.946167 -1.482585 4 8 0 -0.781810 0.289162 -1.229430 5 7 0 -2.155322 1.985561 0.792022 6 7 0 1.555544 -1.055265 0.244784 7 7 0 -1.943806 2.720316 -0.320353 8 7 0 -3.759605 3.467979 0.783455 9 7 0 8.629791 0.828590 -1.738317 10 6 0 -1.498918 -0.196725 -0.124171 11 6 0 -0.868846 -1.561534 0.269913 12 6 0 -1.356859 0.807937 1.038784 13 6 0 -2.968061 -0.400399 -0.484617 14 6 0 -0.773310 -2.487958 -0.938970 15 6 0 0.484338 -1.383575 0.891257 16 6 0 -3.928508 -0.752142 0.455811 17 6 0 -3.410410 -0.241559 -1.794936 18 6 0 2.646539 -0.947038 1.074620 19 6 0 -5.262377 -0.941248 0.156317 20 6 0 -4.740098 -0.422373 -2.148878 21 6 0 -3.247931 2.435173 1.424814 22 6 0 2.385733 -1.203370 2.393212 23 6 0 -5.644073 -0.769091 -1.162302 24 6 0 3.940030 -0.573322 0.493292 25 6 0 -2.930771 3.596649 -0.276168 26 6 0 5.115892 -0.571128 1.249842 27 6 0 4.002982 -0.207950 -0.854847 28 6 0 6.321958 -0.210295 0.681416 29 6 0 5.204955 0.153711 -1.433389 30 6 0 6.373602 0.155446 -0.667374 31 6 0 7.618515 0.527050 -1.258891 32 1 0 -1.530341 -1.997878 1.019786 33 1 0 -0.309782 1.097455 1.110581 34 1 0 -1.677496 0.381438 1.984434 35 1 0 -0.088055 -2.064654 -1.668704 36 1 0 -1.750481 -2.615732 -1.401878 37 1 0 -0.402019 -3.464964 -0.634785 38 1 0 -1.000095 1.231854 -1.316847 39 1 0 -2.680048 0.024154 -2.544451 40 1 0 -5.973703 -1.208742 0.922034 41 1 0 -5.077581 -0.298362 -3.166826 42 1 0 -3.619615 1.987753 2.331471 43 1 0 3.059521 -1.180711 3.232077 44 1 0 -3.047986 4.353596 -1.033130 45 1 0 5.093752 -0.861521 2.290900 46 1 0 3.092466 -0.211782 -1.435462 47 1 0 7.227151 -0.212560 1.271139 48 1 0 5.247019 0.436436 -2.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423803 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974991 0.000000 6 N 2.557928 5.325650 8.661510 3.073112 4.828729 7 N 5.862494 4.479446 6.298309 2.843794 1.349808 8 N 7.011582 4.491307 5.888895 4.798317 2.184344 9 N 9.333276 12.789761 15.664029 9.440772 11.138216 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130234 6.340578 2.383418 3.809134 12 C 3.550793 2.878357 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172329 6.371273 2.792281 4.991860 15 C 1.745330 4.152661 7.798572 2.983034 4.281207 16 C 5.202576 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235071 9.913312 4.311660 5.633637 19 C 6.509654 2.335064 2.339067 4.848678 4.315567 20 C 7.344472 4.101569 2.349372 4.125495 4.596531 21 C 5.788292 3.378336 5.783894 4.210953 1.340287 22 C 1.712068 5.980097 10.094282 5.038305 5.775316 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055691 5.099747 6.617434 25 C 6.978960 4.982155 6.172247 4.057858 2.082776 26 C 4.700954 8.689044 12.358842 6.455214 7.721193 27 C 4.959417 8.021448 10.977109 4.825108 6.741541 28 C 6.071266 9.956279 13.448884 7.373215 8.757756 29 C 6.274978 9.377434 12.186064 5.991770 7.904544 30 C 6.752637 10.270813 13.375268 7.178699 8.844303 31 C 8.176438 11.657224 14.625891 8.403744 10.092640 32 H 2.792563 2.406222 6.044668 3.293906 4.038596 33 H 3.253362 3.868231 7.398989 2.520278 2.072735 34 H 3.180031 2.291219 6.433110 3.337617 2.055085 35 H 4.377383 4.998423 6.936517 2.492931 5.170397 36 H 4.823345 4.006357 5.443763 3.066997 5.113608 37 H 3.908460 4.700931 7.049415 3.819856 5.900684 38 H 5.137430 4.527600 6.320610 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905702 40 H 6.925845 2.574770 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586984 4.748930 5.424793 42 H 5.645773 2.961065 5.841402 4.859872 2.124632 43 H 2.445003 6.781912 11.049841 6.068064 6.570673 44 H 7.934119 5.977125 6.585545 4.657651 3.120195 45 H 4.433387 8.663260 12.603474 6.945432 7.931052 46 H 4.880078 7.400428 10.050714 3.911957 6.109769 47 H 6.772714 10.812579 14.442371 8.405238 9.648424 48 H 7.094057 9.852392 12.296663 6.157983 8.238330 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584626 10.834675 12.915991 0.000000 10 C 3.194207 2.957286 4.400516 10.307642 0.000000 11 C 2.476814 4.454009 5.823763 9.998489 1.554026 12 C 3.547401 2.418461 3.593634 10.365611 1.543370 13 C 4.628594 3.288608 4.147155 11.729976 1.526363 14 C 2.979505 5.373906 6.881707 10.002837 2.537746 15 C 1.293521 4.919939 6.446724 8.840629 2.524483 16 C 5.496476 4.074241 4.236189 12.846158 2.558862 17 C 5.429851 3.619120 4.531082 12.087798 2.539147 18 C 1.374995 6.038766 7.785617 6.845785 4.380055 19 C 6.819449 4.964593 4.700309 14.132031 3.846636 20 C 6.765004 4.586856 4.969383 13.434560 3.828264 21 C 6.053842 2.197193 1.319030 12.396240 3.519274 22 C 2.308006 6.442333 7.885303 7.758005 4.737200 23 C 7.341408 5.155270 5.028910 14.374545 4.311337 24 C 2.445362 6.791877 8.700614 5.379525 5.486824 25 C 6.483728 1.320611 1.351415 11.976920 4.057462 26 C 3.731033 7.945971 9.762497 4.820351 6.766373 27 C 2.813731 6.650166 8.743812 4.823100 5.550218 28 C 4.860382 8.826940 10.732102 3.501497 7.862268 29 C 4.194769 7.676659 9.811326 3.503989 6.839501 30 C 5.050894 8.710813 10.759167 2.586586 7.899093 31 C 6.443940 9.855417 11.928196 1.159075 9.216237 32 H 3.318408 4.922223 5.907712 10.900657 2.133958 33 H 2.977121 2.711325 4.198533 9.386397 2.147920 34 H 3.942467 3.294437 3.912067 10.968089 2.193712 35 H 2.716932 5.306392 7.078374 9.185670 2.804510 36 H 4.009533 5.447980 6.769328 10.941964 2.747256 37 H 3.226816 6.382293 7.832655 10.061111 3.485010 38 H 3.768408 2.024626 4.126308 9.647536 1.926691 39 H 5.185096 3.571828 4.909209 11.367032 2.702149 40 H 7.561203 5.763775 5.176210 14.982998 4.705574 41 H 7.497356 5.199555 5.614900 13.827606 4.698394 42 H 6.355823 3.221359 2.146397 12.959736 3.911454 43 H 3.346880 7.271248 8.608516 7.731106 5.745607 44 H 7.216740 2.096394 2.142592 12.218569 4.891957 45 H 4.091826 8.317176 9.969899 5.620911 7.052505 46 H 2.428336 5.933355 8.087961 5.642345 4.774989 47 H 5.825004 9.759152 11.597112 3.479686 8.836935 48 H 4.821953 7.846530 10.046356 3.484269 7.171928 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479011 17 C 3.530650 3.653557 1.392063 3.568373 4.867124 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704767 4.808446 2.431124 4.633133 6.120544 21 C 4.792443 2.524494 3.429974 5.995702 5.366316 22 C 3.902430 4.459465 6.131049 4.767930 2.429741 23 C 5.047969 5.070699 2.785001 5.169981 6.492466 24 C 4.914443 5.501134 6.979106 5.285147 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144775 6.621395 8.269691 6.568702 4.715924 27 C 5.179960 5.774579 6.983519 5.293248 4.100222 28 C 7.328222 7.754272 9.364839 7.626023 5.958055 29 C 6.537153 7.042518 8.246539 6.554581 5.481920 30 C 7.501972 7.943346 9.359969 7.624940 6.283418 31 C 8.873259 9.269064 10.655292 8.922744 7.692210 32 H 1.091000 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155804 2.614238 34 H 2.714523 1.085801 2.893620 4.194910 2.997304 35 H 2.149651 4.146339 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730916 39 H 3.703445 3.899323 2.122761 3.538916 4.878435 40 H 5.158419 5.039432 3.415549 5.669551 6.460481 41 H 5.578551 5.723183 3.413903 5.318310 6.969984 42 H 4.941071 2.860606 3.749419 6.231310 5.502953 43 H 4.934725 5.316923 7.124216 5.813530 3.485995 44 H 6.437029 4.441220 4.786201 7.210401 7.006833 45 H 6.334586 6.779769 8.538674 6.892008 4.845434 46 H 4.519085 5.192130 6.137562 4.513503 3.686332 47 H 8.268455 8.647579 10.346995 8.606358 6.854276 48 H 6.995148 7.489878 8.494163 6.867087 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400166 4.190237 6.804907 4.131259 4.812837 22 C 6.620179 7.215326 1.368360 7.972828 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870659 7.705519 1.466535 9.215922 9.074606 25 C 4.521423 4.155545 7.319570 5.120151 4.788867 26 C 9.080993 9.059642 2.503940 10.442282 10.426599 27 C 8.057450 7.472836 2.471646 9.349174 8.840924 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370689 8.632003 3.747967 10.643832 9.987386 30 C 10.402824 9.856769 4.259227 11.716536 11.226890 31 C 11.743521 11.068662 5.686717 13.041322 12.426938 32 H 2.760640 3.813395 4.307388 3.973681 4.777571 33 H 4.116421 4.455209 3.594590 5.440141 5.706282 34 H 2.947668 4.204135 4.614096 4.235904 5.206717 35 H 4.580975 3.791787 4.031488 5.600567 4.956729 36 H 3.415813 2.923450 5.315201 4.191096 3.782413 37 H 4.580931 4.559244 4.307635 5.533359 5.510787 38 H 3.956535 2.865159 4.874897 5.005960 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835874 3.389798 1.079580 42 H 3.334747 4.694767 7.032592 4.001126 5.209387 43 H 7.531526 8.246992 2.209022 8.875339 9.505988 44 H 5.390810 4.671953 8.060207 5.861202 5.188257 45 H 9.207643 9.455114 2.734136 10.574129 10.798569 46 H 7.291295 6.512872 2.653293 8.536350 7.867806 47 H 11.198421 11.070653 4.643283 12.560339 12.448115 48 H 9.705393 8.710551 4.612886 10.921128 10.029289 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764659 8.792500 0.000000 24 C 7.847646 2.534264 9.728018 0.000000 25 C 2.083977 7.644017 5.216026 8.073948 0.000000 26 C 8.889432 3.026680 11.028802 1.398222 9.189552 27 C 8.047278 3.762478 9.668250 1.398192 7.930118 28 C 9.956601 4.405713 12.120125 2.416766 10.051009 29 C 9.210086 4.942930 10.891577 2.416757 8.909716 30 C 10.106844 5.207366 12.063342 2.792941 9.928055 31 C 11.354419 6.611673 13.326122 4.220452 11.030667 32 H 4.771384 4.225301 4.816037 5.677280 5.910959 33 H 3.243602 3.768917 6.091359 4.607976 3.877967 34 H 2.645235 4.380473 5.192243 5.889963 4.125361 35 H 6.308971 4.833280 5.727500 4.808718 6.486181 36 H 5.978644 5.788414 4.315963 6.336010 6.422927 37 H 6.866788 4.696288 5.918204 5.337371 7.509299 38 H 3.743988 5.581996 5.059071 5.562382 3.225334 39 H 4.678736 7.179796 3.365266 7.308235 4.239186 40 H 4.578290 8.487907 2.155553 9.943323 5.812651 41 H 5.648274 9.350621 2.135559 9.735984 5.304320 42 H 1.077200 6.800829 4.889281 8.190619 3.140515 43 H 7.491647 1.076197 9.758716 2.940265 8.427014 44 H 3.124390 8.493821 5.744412 8.685439 1.076893 45 H 9.011213 2.731428 11.279806 2.155349 9.531951 46 H 7.442323 4.017643 8.758556 2.137561 7.219937 47 H 10.805621 5.067552 13.111054 3.397110 10.958449 48 H 9.558782 5.880367 11.035997 3.397147 9.038780 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801540 6.110298 8.060306 7.484091 8.363947 33 H 5.678160 4.915986 6.773061 6.146117 6.979693 34 H 6.899067 6.377830 8.126454 7.687750 8.479583 35 H 6.150577 4.565774 7.074600 5.743908 6.905398 36 H 7.639313 6.260909 8.677010 7.486581 8.615082 37 H 6.509488 5.482754 7.585322 6.720918 7.682282 38 H 6.873422 5.226591 7.725626 6.299097 7.480098 39 H 8.690668 6.897211 9.565421 7.963952 9.247120 40 H 11.112746 10.182982 12.338479 11.505073 12.523704 41 H 11.112527 9.370701 12.031883 10.437420 11.729569 42 H 9.166617 8.548550 10.314502 9.767851 10.593149 43 H 2.920532 4.305733 4.253360 5.305671 5.289061 44 H 9.803763 8.399740 10.562415 9.268780 10.321074 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294434 3.328527 0.000000 34 H 9.846632 2.571641 1.773962 0.000000 35 H 8.141013 3.051660 4.215747 4.674944 0.000000 36 H 9.883097 2.508917 4.709121 4.522771 1.771593 37 H 8.980793 2.482550 4.885742 4.825137 1.768737 38 H 8.647574 4.021465 2.527251 3.475706 3.438399 39 H 10.390667 4.256081 4.486580 4.652264 3.442162 40 H 13.875078 4.513952 6.118342 4.702634 6.487323 41 H 12.865161 5.744475 6.555641 6.209524 5.500866 42 H 11.887805 4.687305 3.638434 2.544113 6.700396 43 H 6.623418 5.160313 4.587264 5.141620 5.891201 44 H 11.334357 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840003 5.867616 6.891202 6.631525 46 H 4.589354 5.530707 4.446540 5.899163 3.688258 47 H 2.664815 8.941151 7.651619 8.952896 8.098466 48 H 2.666824 8.004648 6.646337 8.236595 5.947195 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023006 4.583687 2.405784 0.000000 40 H 5.021533 6.209500 5.975440 4.938088 0.000000 41 H 4.422086 6.188658 4.731795 2.497906 4.283760 42 H 6.214791 6.991689 4.554502 5.339768 4.212579 43 H 6.831467 5.670334 6.556955 8.231806 9.323960 44 H 7.098664 8.263758 3.744279 4.600385 6.581952 45 H 7.972289 6.748410 7.384648 9.197663 11.157191 46 H 5.406869 4.841043 4.341337 5.882809 9.420570 47 H 9.670477 8.509694 8.744802 10.619197 13.242990 48 H 7.709283 7.107755 6.403219 7.938082 11.838638 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447222 0.000000 44 H 5.505691 4.152652 9.280204 0.000000 45 H 11.556814 9.167484 2.264021 10.224212 0.000000 46 H 8.351933 8.004983 4.767161 7.662225 4.279379 47 H 13.080876 11.118363 4.706562 11.477712 2.452031 48 H 10.373786 10.204372 6.322572 9.286076 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339615518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941255909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1325 227. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000003464 -0.000002090 2 9 0.000000117 -0.000003761 -0.000001419 3 9 0.000000405 -0.000000414 -0.000001871 4 8 -0.000000070 0.000001498 0.000000543 5 7 -0.000000569 -0.000001894 0.000002510 6 7 0.000000263 0.000000186 -0.000001026 7 7 -0.000001132 -0.000000205 0.000003803 8 7 -0.000001408 -0.000002307 0.000004501 9 7 -0.000000048 0.000005579 0.000002162 10 6 0.000000022 -0.000000377 -0.000000355 11 6 0.000000534 -0.000000636 -0.000002027 12 6 -0.000000375 -0.000001963 0.000001147 13 6 0.000000112 -0.000000344 -0.000000906 14 6 0.000000965 0.000001029 -0.000003436 15 6 0.000000277 -0.000001075 -0.000001784 16 6 0.000000376 -0.000002005 -0.000001351 17 6 0.000000232 0.000001281 -0.000000446 18 6 0.000000403 -0.000000535 -0.000000985 19 6 0.000000235 -0.000002142 -0.000001588 20 6 0.000000501 0.000001351 -0.000000900 21 6 -0.000001155 -0.000003136 0.000003288 22 6 0.000000195 -0.000002432 -0.000001404 23 6 0.000000289 -0.000000363 -0.000001730 24 6 0.000000096 0.000000712 -0.000000250 25 6 -0.000001201 -0.000000790 0.000004995 26 6 -0.000000176 0.000000071 -0.000000185 27 6 0.000000084 0.000002567 0.000000426 28 6 -0.000000049 0.000001278 0.000000692 29 6 -0.000000157 0.000003834 0.000000840 30 6 0.000000001 0.000003241 0.000001008 31 6 -0.000000058 0.000004476 0.000001638 32 1 0.000000595 -0.000001962 -0.000002834 33 1 -0.000000600 -0.000001667 0.000001668 34 1 -0.000000389 -0.000003400 0.000000531 35 1 0.000000852 0.000002290 -0.000002737 36 1 0.000001075 0.000001340 -0.000003682 37 1 0.000001262 0.000000756 -0.000004760 38 1 -0.000000327 0.000001429 0.000001798 39 1 0.000000139 0.000002584 -0.000000005 40 1 0.000000230 -0.000003459 -0.000002103 41 1 0.000000383 0.000002619 -0.000000751 42 1 -0.000001040 -0.000004596 0.000002703 43 1 0.000000078 -0.000003437 -0.000001155 44 1 -0.000001487 0.000000312 0.000006001 45 1 0.000000048 -0.000001354 -0.000000535 46 1 0.000000243 0.000003106 0.000000185 47 1 -0.000000047 0.000000832 0.000000614 48 1 0.000000084 0.000005347 0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006001 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000057 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -5.50D-11 DEPred=-3.44D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00230 0.00376 0.00451 0.00599 Eigenvalues --- 0.00793 0.00919 0.01114 0.01540 0.01585 Eigenvalues --- 0.01837 0.01882 0.01958 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02235 Eigenvalues --- 0.02247 0.02248 0.02255 0.02281 0.02296 Eigenvalues --- 0.02314 0.02318 0.02321 0.02333 0.02463 Eigenvalues --- 0.02552 0.02663 0.03198 0.03413 0.04096 Eigenvalues --- 0.04861 0.05138 0.05176 0.05519 0.05664 Eigenvalues --- 0.05779 0.05905 0.06130 0.06553 0.07269 Eigenvalues --- 0.07555 0.07927 0.08427 0.09339 0.12765 Eigenvalues --- 0.14732 0.15521 0.15749 0.15941 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16019 0.16021 Eigenvalues --- 0.16030 0.16129 0.16171 0.16964 0.17682 Eigenvalues --- 0.18264 0.19014 0.21354 0.21978 0.22295 Eigenvalues --- 0.22478 0.23139 0.23233 0.23906 0.23992 Eigenvalues --- 0.24618 0.24743 0.24859 0.25007 0.25171 Eigenvalues --- 0.25318 0.25747 0.26652 0.26754 0.27743 Eigenvalues --- 0.28693 0.29683 0.30088 0.31283 0.32127 Eigenvalues --- 0.33027 0.33442 0.33641 0.34901 0.34945 Eigenvalues --- 0.35012 0.35044 0.35338 0.35453 0.35912 Eigenvalues --- 0.35934 0.35975 0.36038 0.36075 0.36124 Eigenvalues --- 0.36220 0.36333 0.36528 0.36586 0.36809 Eigenvalues --- 0.37984 0.40106 0.41717 0.42796 0.42955 Eigenvalues --- 0.43973 0.44423 0.45292 0.46197 0.46940 Eigenvalues --- 0.47272 0.47449 0.47721 0.48120 0.48343 Eigenvalues --- 0.48948 0.49593 0.50190 0.52771 0.53722 Eigenvalues --- 0.54155 0.54877 0.56441 0.58698 0.61021 Eigenvalues --- 0.65747 0.68716 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.01976211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35197471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04477 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33326 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12592 0.00000 0.00000 -0.00001 -0.00001 3.12591 D13 1.96172 0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24869 0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02247 -0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13150 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 -0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98760 D33 -2.96559 0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94357 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89290 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 -0.00001 -0.00001 -0.85117 D45 -0.83502 -0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 -0.00000 -0.00000 -2.91732 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 -0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00003 -0.00003 1.85590 D64 -1.27465 -0.00000 0.00000 -0.00003 -0.00003 -1.27468 D65 -2.26967 -0.00000 0.00000 -0.00003 -0.00003 -2.26970 D66 0.88293 0.00000 0.00000 -0.00003 -0.00003 0.88290 D67 -0.17565 -0.00000 0.00000 -0.00003 -0.00003 -0.17568 D68 2.97695 0.00000 0.00000 -0.00003 -0.00003 2.97693 D69 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D78 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03074 -0.00000 0.00000 -0.00008 -0.00008 -3.03082 D90 0.11124 -0.00000 0.00000 -0.00008 -0.00008 0.11116 D91 0.11735 -0.00000 0.00000 -0.00009 -0.00009 0.11726 D92 -3.02385 -0.00000 0.00000 -0.00009 -0.00009 -3.02394 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00001 0.00001 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.899332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597293 2.605474 2 9 0 -3.552198 -0.914123 1.745974 3 9 0 -6.931264 -0.946176 -1.482614 4 8 0 -0.781814 0.289200 -1.229408 5 7 0 -2.155352 1.985555 0.792058 6 7 0 1.555553 -1.055257 0.244775 7 7 0 -1.943825 2.720335 -0.320300 8 7 0 -3.759647 3.467961 0.783496 9 7 0 8.629823 0.828501 -1.738339 10 6 0 -1.498923 -0.196711 -0.124161 11 6 0 -0.868839 -1.561521 0.269903 12 6 0 -1.356883 0.807934 1.038810 13 6 0 -2.968062 -0.400392 -0.484618 14 6 0 -0.773299 -2.487926 -0.938993 15 6 0 0.484344 -1.383558 0.891247 16 6 0 -3.928509 -0.752169 0.455798 17 6 0 -3.410409 -0.241523 -1.794935 18 6 0 2.646545 -0.947020 1.074613 19 6 0 -5.262376 -0.941281 0.156295 20 6 0 -4.740094 -0.422341 -2.148885 21 6 0 -3.247973 2.435147 1.424843 22 6 0 2.385733 -1.203338 2.393206 23 6 0 -5.644068 -0.769094 -1.162321 24 6 0 3.940040 -0.573320 0.493283 25 6 0 -2.930798 3.596659 -0.276112 26 6 0 5.115883 -0.571024 1.249863 27 6 0 4.003016 -0.208069 -0.854888 28 6 0 6.321954 -0.210213 0.681433 29 6 0 5.204996 0.153568 -1.433433 30 6 0 6.373623 0.155403 -0.667389 31 6 0 7.618542 0.526983 -1.258910 32 1 0 -1.530328 -1.997880 1.019772 33 1 0 -0.309808 1.097460 1.110622 34 1 0 -1.677525 0.381418 1.984450 35 1 0 -0.088051 -2.064604 -1.668724 36 1 0 -1.750469 -2.615703 -1.401900 37 1 0 -0.401996 -3.464932 -0.634824 38 1 0 -1.000096 1.231895 -1.316805 39 1 0 -2.680047 0.024216 -2.544440 40 1 0 -5.973700 -1.208803 0.922004 41 1 0 -5.077576 -0.298307 -3.166831 42 1 0 -3.619668 1.987706 2.331485 43 1 0 3.059520 -1.180677 3.232073 44 1 0 -3.048009 4.353620 -1.033060 45 1 0 5.093724 -0.861312 2.290950 46 1 0 3.092516 -0.211976 -1.435525 47 1 0 7.227131 -0.212398 1.271180 48 1 0 5.247077 0.436198 -2.475409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946608 3.356974 6.048017 2.974988 0.000000 6 N 2.557928 5.325659 8.661515 3.073119 4.828755 7 N 5.862461 4.479468 6.298319 2.843794 1.349808 8 N 7.011557 4.491332 5.888889 4.798311 2.184344 9 N 9.333279 12.789793 15.664045 9.440803 11.138298 10 C 3.794054 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340581 2.383417 3.809135 12 C 3.550766 2.878363 6.364606 2.396789 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825446 14 C 3.952970 4.172312 6.371268 2.792283 4.991858 15 C 1.745331 4.152662 7.798575 2.983027 4.281210 16 C 5.202570 1.353659 3.579332 3.718341 3.279069 17 C 6.194439 3.607011 3.604234 2.740621 3.636973 18 C 2.535220 6.235080 9.913316 4.311658 5.633654 19 C 6.509652 2.335064 2.339067 4.848680 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596520 21 C 5.788271 3.378356 5.783881 4.210947 1.340287 22 C 1.712068 5.980099 10.094284 5.038289 5.775307 23 C 7.453291 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603881 11.055697 5.099755 6.617470 25 C 6.978929 4.982181 6.172254 4.057855 2.082777 26 C 4.700953 8.689043 12.358840 6.455199 7.721175 27 C 4.959420 8.021487 10.977128 4.825157 6.741656 28 C 6.071266 9.956285 13.448886 7.373211 8.757760 29 C 6.274981 9.377475 12.186085 5.991820 7.904664 30 C 6.752639 10.270839 13.375280 7.178722 8.844369 31 C 8.176440 11.657253 14.625905 8.403772 10.092716 32 H 2.792564 2.406212 6.044677 3.293906 4.038597 33 H 3.253323 3.868234 7.398986 2.520280 2.072735 34 H 3.180014 2.291222 6.433103 3.337617 2.055085 35 H 4.377394 4.998408 6.936504 2.492930 5.170394 36 H 4.823354 4.006333 5.443755 3.067004 5.113605 37 H 3.908483 4.700915 7.049414 3.819856 5.900683 38 H 5.137396 4.527608 6.320621 0.971575 2.519905 39 H 6.387571 4.477586 4.487982 2.324396 3.905685 40 H 6.925843 2.574769 2.601555 5.816208 4.980019 41 H 8.292877 5.180893 2.586983 4.748931 5.424778 42 H 5.645760 2.961079 5.841377 4.859866 2.124632 43 H 2.445002 6.781914 11.049844 6.068047 6.570662 44 H 7.934086 5.977153 6.585560 4.657649 3.120196 45 H 4.433385 8.663242 12.603465 6.945397 7.930980 46 H 4.880084 7.400484 10.050743 3.912044 6.109942 47 H 6.772712 10.812576 14.442367 8.405221 9.648396 48 H 7.094060 9.852446 12.296691 6.158056 8.238496 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584628 10.834755 12.916089 0.000000 10 C 3.194220 2.957290 4.400515 10.307673 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365677 1.543369 13 C 4.628602 3.288617 4.147153 11.730002 1.526363 14 C 2.979496 5.373909 6.881703 10.002816 2.537745 15 C 1.293521 4.919938 6.446728 8.840630 2.524482 16 C 5.496484 4.074258 4.236201 12.846185 2.558862 17 C 5.429858 3.619118 4.531064 12.087818 2.539147 18 C 1.374995 6.038773 7.785634 6.845786 4.380061 19 C 6.819455 4.964610 4.700318 14.132054 3.846636 20 C 6.765010 4.586856 4.969364 13.434576 3.828263 21 C 6.053870 2.197193 1.319030 12.396333 3.519270 22 C 2.308005 6.442313 7.885296 7.758008 4.737193 23 C 7.341413 5.155280 5.028904 14.374563 4.311337 24 C 2.445362 6.791903 8.700652 5.379527 5.486838 25 C 6.483749 1.320611 1.351415 11.977010 4.057464 26 C 3.731037 7.945938 9.762476 4.820352 6.766367 27 C 2.813727 6.650283 8.743937 4.823101 5.550264 28 C 4.860385 8.826929 10.732104 3.501497 7.862270 29 C 4.194767 7.676783 9.811462 3.503990 6.839548 30 C 5.050895 8.710873 10.759242 2.586587 7.899119 31 C 6.443942 9.855488 11.928284 1.159075 9.216266 32 H 3.318406 4.922227 5.907716 10.900655 2.133958 33 H 2.977155 2.711322 4.198532 9.386475 2.147920 34 H 3.942499 3.294437 3.912067 10.968157 2.193712 35 H 2.716927 5.306391 7.078367 9.185653 2.804507 36 H 4.009528 5.447985 6.769322 10.941947 2.747256 37 H 3.226797 6.382295 7.832653 10.061066 3.485010 38 H 3.768413 2.024624 4.126303 9.647578 1.926692 39 H 5.185103 3.571817 4.909182 11.367050 2.702150 40 H 7.561208 5.763795 5.176228 14.983021 4.705573 41 H 7.497361 5.199551 5.614872 13.827620 4.698395 42 H 6.355855 3.221359 2.146397 12.959832 3.911449 43 H 3.346879 7.271225 8.608508 7.731110 5.745599 44 H 7.216758 2.096394 2.142591 12.218659 4.891960 45 H 4.091834 8.317086 9.969815 5.620910 7.052479 46 H 2.428329 5.933541 8.088147 5.642345 4.775062 47 H 5.825008 9.759107 11.597076 3.479687 8.836926 48 H 4.821949 7.846710 10.046548 3.484271 7.171992 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861819 4.479012 17 C 3.530655 3.653551 1.392063 3.568377 4.867126 18 C 3.658291 4.371336 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872738 5.810383 20 C 4.704772 4.808439 2.431123 4.633135 6.120547 21 C 4.792443 2.524494 3.429967 5.995697 5.366323 22 C 3.902429 4.459460 6.131046 4.767935 2.429741 23 C 5.047972 5.070695 2.785001 5.169976 6.492469 24 C 4.914444 5.501168 6.979117 5.285139 3.571651 25 C 5.581812 3.461678 4.002660 6.489714 6.150487 26 C 6.144779 6.621387 8.269687 6.568719 4.715927 27 C 5.179958 5.774675 6.983554 5.293204 4.100221 28 C 7.328226 7.754281 9.364841 7.626032 5.958057 29 C 6.537152 7.042615 8.246575 6.554538 5.481919 30 C 7.501974 7.943402 9.359990 7.624923 6.283419 31 C 8.873261 9.269126 10.655315 8.922725 7.692211 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614240 34 H 2.714527 1.085801 2.893616 4.194912 2.997318 35 H 2.149651 4.146341 3.530747 1.086864 2.710150 36 H 2.164139 4.222945 2.689152 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419909 2.688827 3.745831 3.730905 39 H 3.703453 3.899315 2.122760 3.538928 4.878437 40 H 5.158415 5.039432 3.415549 5.669536 6.460482 41 H 5.578558 5.723175 3.413902 5.318317 6.969987 42 H 4.941071 2.860606 3.749405 6.231302 5.502965 43 H 4.934724 5.316916 7.124212 5.813536 3.485995 44 H 6.437032 4.441221 4.786211 7.210403 7.006831 45 H 6.334594 6.779718 8.538655 6.892051 4.845440 46 H 4.519080 5.192272 6.137616 4.513426 3.686330 47 H 8.268460 8.647564 10.346987 8.606380 6.854279 48 H 6.995145 7.490007 8.494213 6.867023 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779702 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190216 6.804929 4.131258 4.812815 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870671 7.705526 1.466535 9.215932 9.074611 25 C 4.521441 4.155537 7.319579 5.120169 4.788861 26 C 9.080990 9.059637 2.503940 10.442281 10.426595 27 C 8.057483 7.472863 2.471646 9.349202 8.840946 28 C 10.267259 10.042522 3.769098 11.619247 11.420359 29 C 9.370724 8.632032 3.747967 10.643862 9.987410 30 C 10.402845 9.856784 4.259228 11.716554 11.226902 31 C 11.743545 11.068680 5.686719 13.041343 12.426953 32 H 2.760640 3.813406 4.307387 3.973685 4.777583 33 H 4.116421 4.455206 3.594610 5.440141 5.706278 34 H 2.947665 4.204128 4.614124 4.235899 5.206708 35 H 4.580961 3.791783 4.031489 5.600552 4.956721 36 H 3.415795 2.923458 5.315200 4.191079 3.782417 37 H 4.580921 4.559252 4.307627 5.533351 5.510793 38 H 3.956544 2.865166 4.874889 5.005971 4.173301 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858478 8.625569 1.078824 3.401568 41 H 3.827503 2.159807 8.835877 3.389798 1.079580 42 H 3.334741 4.694741 7.032622 4.001113 5.209356 43 H 7.531526 8.246988 2.209022 8.875341 9.505986 44 H 5.390831 4.671950 8.060212 5.861226 5.188258 45 H 9.207627 9.455098 2.734137 10.574117 10.798556 46 H 7.291344 6.512916 2.653294 8.536392 7.867840 47 H 11.198416 11.070644 4.643283 12.560335 12.448108 48 H 9.705441 8.710592 4.612886 10.921168 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764645 8.792500 0.000000 24 C 7.847688 2.534265 9.728025 0.000000 25 C 2.083976 7.644000 5.216033 8.073978 0.000000 26 C 8.889419 3.026677 11.028799 1.398222 9.189519 27 C 8.047398 3.762483 9.668273 1.398191 7.930241 28 C 9.956610 4.405711 12.120126 2.416767 10.050999 29 C 9.210213 4.942935 10.891602 2.416757 8.909849 30 C 10.106918 5.207369 12.063356 2.792942 9.928122 31 C 11.354505 6.611675 13.326139 4.220454 11.030747 32 H 4.771385 4.225300 4.816046 5.677278 5.910964 33 H 3.243602 3.768904 6.091356 4.608017 3.877965 34 H 2.645235 4.380480 5.192236 5.890004 4.125362 35 H 6.308964 4.833288 5.727488 4.808712 6.486176 36 H 5.978635 5.788418 4.315956 6.336003 6.422929 37 H 6.866786 4.696297 5.918203 5.337351 7.509300 38 H 3.743982 5.581969 5.059081 5.562388 3.225331 39 H 4.678710 7.179789 3.365266 7.308239 4.239167 40 H 4.578297 8.487909 2.155554 9.943333 5.812676 41 H 5.648245 9.350619 2.135559 9.735988 5.304306 42 H 1.077201 6.800839 4.889256 8.190666 3.140515 43 H 7.491645 1.076197 9.758717 2.940267 8.426994 44 H 3.124390 8.493800 5.744426 8.685464 1.076893 45 H 9.011143 2.731420 11.279795 2.155350 9.531856 46 H 7.442497 4.017651 8.758591 2.137561 7.220128 47 H 10.805597 5.067547 13.111049 3.397111 10.958402 48 H 9.558956 5.880373 11.036031 3.397147 9.038975 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110292 8.060308 7.484085 8.363946 33 H 5.678147 4.916105 6.773070 6.146235 6.979760 34 H 6.899070 6.377922 8.126472 7.687843 8.479642 35 H 6.150598 4.565729 7.074614 5.743866 6.905384 36 H 7.639329 6.260872 8.677020 7.486545 8.615069 37 H 6.509511 5.482674 7.585329 6.720839 7.682245 38 H 6.873390 5.226662 7.725609 6.299171 7.480128 39 H 8.690660 6.897237 9.565418 7.963979 9.247134 40 H 11.112745 10.183010 12.338483 11.505102 12.523723 41 H 11.112523 9.370719 12.031881 10.437439 11.729579 42 H 9.166616 8.548667 10.314522 9.767976 10.593227 43 H 2.920525 4.305740 4.253356 5.305678 5.289064 44 H 9.803723 8.399864 10.562398 9.268917 10.321138 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396889 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294508 3.328521 0.000000 34 H 9.846697 2.571640 1.773962 0.000000 35 H 8.140998 3.051660 4.215755 4.674948 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980751 2.482552 4.885744 4.825141 1.768737 38 H 8.647610 4.021465 2.527245 3.475702 3.438398 39 H 10.390683 4.256093 4.486576 4.652256 3.442164 40 H 13.875099 4.513951 6.118341 4.702628 6.487306 41 H 12.865173 5.744489 6.555636 6.209514 5.500862 42 H 11.887893 4.687305 3.638436 2.544113 6.700389 43 H 6.623422 5.160311 4.587248 5.141625 5.891209 44 H 11.334437 6.845365 4.764000 5.173198 7.096409 45 H 4.572043 6.840011 5.867549 6.891164 6.631570 46 H 4.589354 5.530698 4.446717 5.899291 3.688172 47 H 2.664816 8.941155 7.651599 8.952892 8.098493 48 H 2.666825 8.004639 6.646492 8.236714 5.947129 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921009 4.783619 0.000000 39 H 3.023026 4.583700 2.405787 0.000000 40 H 5.021511 6.209487 5.975451 4.938089 0.000000 41 H 4.422097 6.188669 4.731803 2.497906 4.283761 42 H 6.214776 6.991685 4.554495 5.339740 4.212573 43 H 6.831472 5.670344 6.556926 8.231799 9.323963 44 H 7.098670 8.263760 3.744279 4.600370 6.581983 45 H 7.972328 6.748476 7.384582 9.197645 11.157179 46 H 5.406805 4.840914 4.341466 5.882853 9.420609 47 H 9.670499 8.509724 8.744765 10.619187 13.242987 48 H 7.709227 7.107643 6.403333 7.938123 11.838678 41 42 43 44 45 41 H 0.000000 42 H 6.130483 0.000000 43 H 10.389268 7.447232 0.000000 44 H 5.505683 4.152651 9.280179 0.000000 45 H 11.556803 9.167429 2.264000 10.224108 0.000000 46 H 8.351962 8.005146 4.767173 7.662420 4.279379 47 H 13.080869 11.118352 4.706554 11.477654 2.452029 48 H 10.373814 10.204537 6.322582 9.286281 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326967082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928607526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3064 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003463 -0.000002166 2 9 0.000000077 -0.000003703 -0.000001650 3 9 0.000000647 -0.000000384 -0.000001747 4 8 0.000000070 0.000001346 0.000000533 5 7 -0.000000701 -0.000001524 0.000002468 6 7 0.000000587 0.000000282 -0.000001468 7 7 -0.000000920 -0.000000555 0.000003884 8 7 -0.000001451 -0.000002489 0.000004660 9 7 -0.000000040 0.000005692 0.000002135 10 6 -0.000000027 -0.000000326 -0.000000466 11 6 0.000000441 -0.000000717 -0.000002096 12 6 -0.000000371 -0.000001725 0.000001173 13 6 0.000000322 -0.000000340 -0.000000711 14 6 0.000000950 0.000000982 -0.000003421 15 6 0.000000036 -0.000001170 -0.000001287 16 6 -0.000000208 -0.000002193 -0.000001135 17 6 0.000000279 0.000001251 -0.000000510 18 6 0.000000014 -0.000000670 -0.000000878 19 6 0.000000765 -0.000002055 -0.000001445 20 6 0.000000223 0.000001317 -0.000000854 21 6 -0.000001240 -0.000003195 0.000003471 22 6 0.000000291 -0.000002355 -0.000001289 23 6 0.000000051 -0.000000416 -0.000001801 24 6 0.000000179 0.000000724 -0.000000140 25 6 -0.000001279 -0.000000669 0.000005010 26 6 -0.000000038 -0.000000001 -0.000000026 27 6 0.000000187 0.000002687 0.000000219 28 6 0.000000236 0.000001362 0.000000469 29 6 -0.000000047 0.000003940 0.000000783 30 6 -0.000000058 0.000003276 0.000001057 31 6 -0.000000293 0.000004216 0.000001823 32 1 0.000000572 -0.000001948 -0.000002906 33 1 -0.000000592 -0.000001671 0.000001701 34 1 -0.000000403 -0.000003435 0.000000473 35 1 0.000000901 0.000002303 -0.000002782 36 1 0.000001051 0.000001337 -0.000003687 37 1 0.000001276 0.000000748 -0.000004730 38 1 -0.000000486 0.000001516 0.000001699 39 1 0.000000230 0.000002635 -0.000000115 40 1 0.000000194 -0.000003417 -0.000002249 41 1 0.000000434 0.000002610 -0.000000827 42 1 -0.000000957 -0.000004513 0.000002597 43 1 0.000000006 -0.000003456 -0.000001189 44 1 -0.000001412 0.000000307 0.000005912 45 1 0.000000024 -0.000001424 -0.000000591 46 1 0.000000177 0.000003128 0.000000190 47 1 -0.000000135 0.000000797 0.000000558 48 1 0.000000075 0.000005359 0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005912 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000078 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 8.82D-11 DEPred=-2.90D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00254 0.00366 0.00427 0.00595 Eigenvalues --- 0.00784 0.00912 0.01093 0.01553 0.01586 Eigenvalues --- 0.01839 0.01878 0.01959 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02206 0.02226 0.02236 Eigenvalues --- 0.02246 0.02248 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02319 0.02332 0.02467 Eigenvalues --- 0.02554 0.02667 0.03195 0.03361 0.04096 Eigenvalues --- 0.04852 0.05038 0.05171 0.05522 0.05663 Eigenvalues --- 0.05781 0.05902 0.06144 0.06540 0.07251 Eigenvalues --- 0.07560 0.07918 0.08432 0.09325 0.12762 Eigenvalues --- 0.14722 0.15505 0.15759 0.15941 0.15997 Eigenvalues --- 0.16000 0.16003 0.16009 0.16019 0.16026 Eigenvalues --- 0.16030 0.16134 0.16169 0.16961 0.17694 Eigenvalues --- 0.18258 0.18994 0.21348 0.21991 0.22312 Eigenvalues --- 0.22499 0.23116 0.23253 0.23912 0.24010 Eigenvalues --- 0.24638 0.24744 0.24855 0.25007 0.25168 Eigenvalues --- 0.25324 0.25748 0.26641 0.26711 0.27775 Eigenvalues --- 0.28641 0.29735 0.30075 0.31276 0.32142 Eigenvalues --- 0.33002 0.33403 0.33595 0.34896 0.34944 Eigenvalues --- 0.35009 0.35052 0.35340 0.35431 0.35912 Eigenvalues --- 0.35934 0.35980 0.36034 0.36071 0.36125 Eigenvalues --- 0.36238 0.36343 0.36508 0.36587 0.36814 Eigenvalues --- 0.38021 0.40102 0.41704 0.42847 0.42958 Eigenvalues --- 0.43880 0.44521 0.45295 0.46191 0.46903 Eigenvalues --- 0.47274 0.47408 0.47736 0.48125 0.48343 Eigenvalues --- 0.48970 0.49607 0.50158 0.52733 0.53777 Eigenvalues --- 0.54156 0.54901 0.56388 0.58668 0.60979 Eigenvalues --- 0.65591 0.68740 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.73885664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46389 0.53611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.401691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597331 2.605473 2 9 0 -3.552192 -0.914089 1.745984 3 9 0 -6.931274 -0.946161 -1.482586 4 8 0 -0.781813 0.289170 -1.229428 5 7 0 -2.155325 1.985557 0.792032 6 7 0 1.555546 -1.055265 0.244778 7 7 0 -1.943812 2.720316 -0.320340 8 7 0 -3.759606 3.467978 0.783476 9 7 0 8.629799 0.828574 -1.738315 10 6 0 -1.498920 -0.196723 -0.124172 11 6 0 -0.868845 -1.561534 0.269904 12 6 0 -1.356862 0.807932 1.038788 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487951 -0.938984 15 6 0 0.484339 -1.383575 0.891249 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410413 -0.241545 -1.794935 18 6 0 2.646539 -0.947036 1.074616 19 6 0 -5.262377 -0.941255 0.156314 20 6 0 -4.740102 -0.422358 -2.148877 21 6 0 -3.247931 2.435169 1.424830 22 6 0 2.385731 -1.203369 2.393207 23 6 0 -5.644075 -0.769086 -1.162303 24 6 0 3.940031 -0.573322 0.493289 25 6 0 -2.930776 3.596651 -0.276149 26 6 0 5.115883 -0.571076 1.249855 27 6 0 4.002995 -0.208004 -0.854864 28 6 0 6.321950 -0.210247 0.681430 29 6 0 5.204970 0.153652 -1.433405 30 6 0 6.373607 0.155437 -0.667374 31 6 0 7.618522 0.527037 -1.258891 32 1 0 -1.530339 -1.997883 1.019775 33 1 0 -0.309784 1.097451 1.110588 34 1 0 -1.677499 0.381427 1.984435 35 1 0 -0.088053 -2.064641 -1.668716 36 1 0 -1.750478 -2.615723 -1.401894 37 1 0 -0.402015 -3.464957 -0.634804 38 1 0 -1.000098 1.231863 -1.316840 39 1 0 -2.680053 0.024175 -2.544449 40 1 0 -5.973702 -1.208758 0.922030 41 1 0 -5.077586 -0.298338 -3.166823 42 1 0 -3.619612 1.987747 2.331488 43 1 0 3.059518 -1.180714 3.232073 44 1 0 -3.047992 4.353600 -1.033108 45 1 0 5.093734 -0.861421 2.290927 46 1 0 3.092487 -0.211874 -1.435490 47 1 0 7.227135 -0.212472 1.271166 48 1 0 5.247043 0.436334 -2.475367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946628 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325648 8.661512 3.073115 4.828732 7 N 5.862488 4.479451 6.298305 2.843792 1.349808 8 N 7.011574 4.491319 5.888899 4.798318 2.184344 9 N 9.333277 12.789766 15.664038 9.440782 11.138231 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550786 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371276 2.792281 4.991860 15 C 1.745330 4.152658 7.798573 2.983034 4.281206 16 C 5.202571 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235069 9.913313 4.311661 5.633636 19 C 6.509650 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788285 3.378349 5.783898 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038303 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055693 5.099751 6.617437 25 C 6.978953 4.982164 6.172246 4.057858 2.082776 26 C 4.700953 8.689034 12.358839 6.455206 7.721169 27 C 4.959419 8.021459 10.977119 4.825129 6.741579 28 C 6.071266 9.956272 13.448884 7.373212 8.757739 29 C 6.274979 9.377445 12.186075 5.991790 7.904581 30 C 6.752638 10.270816 13.375274 7.178706 8.844314 31 C 8.176438 11.657228 14.625899 8.403753 10.092653 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253354 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433108 3.337617 2.055085 35 H 4.377384 4.998420 6.936520 2.492931 5.170397 36 H 4.823347 4.006353 5.443767 3.066995 5.113608 37 H 3.908465 4.700925 7.049417 3.819856 5.900684 38 H 5.137425 4.527603 6.320610 0.971575 2.519910 39 H 6.387578 4.477586 4.487982 2.324396 3.905697 40 H 6.925840 2.574770 2.601552 5.816208 4.980015 41 H 8.292878 5.180893 2.586985 4.748930 5.424788 42 H 5.645766 2.961083 5.841410 4.859876 2.124633 43 H 2.445002 6.781906 11.049839 6.068062 6.570667 44 H 7.934112 5.977133 6.585544 4.657650 3.120195 45 H 4.433386 8.663242 12.603467 6.945416 7.931004 46 H 4.880081 7.400448 10.050730 3.911995 6.109836 47 H 6.772712 10.812567 14.442368 8.405228 9.648392 48 H 7.094058 9.852410 12.296679 6.158013 8.238388 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834694 12.916008 0.000000 10 C 3.194210 2.957284 4.400518 10.307650 0.000000 11 C 2.476815 4.454007 5.823765 9.998490 1.554026 12 C 3.547404 2.418461 3.593634 10.365622 1.543370 13 C 4.628596 3.288606 4.147159 11.729984 1.526363 14 C 2.979503 5.373904 6.881710 10.002834 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496477 4.074242 4.236198 12.846165 2.558862 17 C 5.429855 3.619112 4.531082 12.087807 2.539147 18 C 1.374995 6.038766 7.785615 6.845785 4.380056 19 C 6.819450 4.964593 4.700318 14.132037 3.846636 20 C 6.765008 4.586849 4.969384 13.434569 3.828263 21 C 6.053845 2.197193 1.319030 12.396254 3.519276 22 C 2.308005 6.442327 7.885295 7.758006 4.737197 23 C 7.341410 5.155267 5.028915 14.374553 4.311337 24 C 2.445362 6.791881 8.700616 5.379526 5.486827 25 C 6.483731 1.320611 1.351415 11.976939 4.057462 26 C 3.731035 7.945947 9.762468 4.820352 6.766366 27 C 2.813729 6.650209 8.743854 4.823101 5.550234 28 C 4.860384 8.826923 10.732080 3.501497 7.862263 29 C 4.194768 7.676703 9.811369 3.503989 6.839517 30 C 5.050895 8.710826 10.759178 2.586587 7.899099 31 C 6.443941 9.855434 11.928210 1.159075 9.216244 32 H 3.318408 4.922222 5.907715 10.900657 2.133958 33 H 2.977124 2.711327 4.198532 9.386410 2.147920 34 H 3.942470 3.294437 3.912067 10.968100 2.193712 35 H 2.716931 5.306390 7.078377 9.185667 2.804510 36 H 4.009532 5.447977 6.769331 10.941961 2.747255 37 H 3.226814 6.382291 7.832658 10.061104 3.485010 38 H 3.768410 2.024624 4.126309 9.647549 1.926691 39 H 5.185101 3.571819 4.909205 11.367043 2.702149 40 H 7.561203 5.763776 5.176221 14.983004 4.705574 41 H 7.497360 5.199546 5.614897 13.827617 4.698394 42 H 6.355827 3.221359 2.146397 12.959748 3.911459 43 H 3.346880 7.271244 8.608508 7.731108 5.745605 44 H 7.216742 2.096394 2.142592 12.218590 4.891956 45 H 4.091830 8.317127 9.969841 5.620910 7.052489 46 H 2.428332 5.933431 8.088034 5.642346 4.775018 47 H 5.825006 9.759119 11.597070 3.479686 8.836925 48 H 4.821951 7.846598 10.046425 3.484270 7.171952 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479009 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704769 4.808444 2.431123 4.633138 6.120546 21 C 4.792446 2.524494 3.429979 5.995706 5.366317 22 C 3.902430 4.459460 6.131047 4.767931 2.429741 23 C 5.047971 5.070698 2.785001 5.169984 6.492467 24 C 4.914443 5.501137 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621378 8.269686 6.568713 4.715926 27 C 5.179959 5.774609 6.983533 5.293232 4.100222 28 C 7.328224 7.754260 9.364836 7.626032 5.958056 29 C 6.537152 7.042547 8.246553 6.554565 5.481920 30 C 7.501973 7.943355 9.359975 7.624937 6.283418 31 C 8.873260 9.269075 10.655299 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745827 3.730915 39 H 3.703448 3.899320 2.122760 3.538922 4.878438 40 H 5.158418 5.039433 3.415549 5.669551 6.460480 41 H 5.578554 5.723180 3.413903 5.318316 6.969986 42 H 4.941077 2.860607 3.749427 6.231316 5.502955 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779733 8.538662 6.892031 4.845437 46 H 4.519082 5.192183 6.137585 4.513470 3.686331 47 H 8.268458 8.647556 10.346987 8.606373 6.854278 48 H 6.995147 7.489922 8.494183 6.867062 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739341 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400176 4.190238 6.804905 4.131267 4.812839 22 C 6.620175 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705523 1.466535 9.215923 9.074609 25 C 4.521427 4.155540 7.319569 5.120154 4.788862 26 C 9.080986 9.059640 2.503940 10.442277 10.426597 27 C 8.057462 7.472850 2.471646 9.349185 8.840936 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370701 8.632017 3.747967 10.643843 9.987399 30 C 10.402828 9.856777 4.259227 11.716540 11.226897 31 C 11.743526 11.068671 5.686718 13.041328 12.426947 32 H 2.760638 3.813397 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594589 5.440141 5.706280 34 H 2.947667 4.204132 4.614097 4.235902 5.206714 35 H 4.580975 3.791792 4.031489 5.600568 4.956734 36 H 3.415812 2.923455 5.315202 4.191096 3.782418 37 H 4.580929 4.559249 4.307636 5.533359 5.510791 38 H 3.956536 2.865158 4.874897 5.005961 4.173292 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334760 4.694771 7.032590 4.001138 5.209392 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390813 4.671948 8.060206 5.861205 5.188251 45 H 9.207630 9.455106 2.734137 10.574118 10.798562 46 H 7.291315 6.512894 2.653293 8.536368 7.867825 47 H 11.198412 11.070649 4.643283 12.560332 12.448112 48 H 9.705412 8.710571 4.612886 10.921145 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847648 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216025 8.073951 0.000000 26 C 8.889404 3.026678 11.028799 1.398222 9.189524 27 C 8.047316 3.762480 9.668261 1.398191 7.930163 28 C 9.956581 4.405712 12.120124 2.416766 10.050988 29 C 9.210123 4.942932 10.891589 2.416757 8.909761 30 C 10.106854 5.207367 12.063348 2.792942 9.928069 31 C 11.354432 6.611674 13.326129 4.220453 11.030684 32 H 4.771388 4.225301 4.816038 5.677280 5.910960 33 H 3.243600 3.768910 6.091358 4.607979 3.877968 34 H 2.645235 4.380469 5.192241 5.889966 4.125361 35 H 6.308974 4.833281 5.727503 4.808717 6.486181 36 H 5.978649 5.788415 4.315967 6.336009 6.422927 37 H 6.866791 4.696292 5.918206 5.337370 7.509299 38 H 3.743989 5.581992 5.059071 5.562385 3.225333 39 H 4.678734 7.179796 3.365265 7.308240 4.239178 40 H 4.578301 8.487903 2.155553 9.943324 5.812657 41 H 5.648273 9.350621 2.135559 9.735988 5.304313 42 H 1.077201 6.800821 4.889289 8.190620 3.140515 43 H 7.491639 1.076197 9.758714 2.940266 8.427007 44 H 3.124390 8.493814 5.744410 8.685442 1.076893 45 H 9.011160 2.731423 11.279798 2.155349 9.531895 46 H 7.442390 4.017647 8.758574 2.137561 7.220015 47 H 10.805583 5.067549 13.111050 3.397110 10.958410 48 H 9.558842 5.880370 11.036014 3.397147 9.038854 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678137 4.916022 6.773046 6.146151 6.979703 34 H 6.899051 6.377857 8.126444 7.687776 8.479592 35 H 6.150589 4.565756 7.074610 5.743892 6.905395 36 H 7.639323 6.260894 8.677018 7.486567 8.615080 37 H 6.509508 5.482726 7.585336 6.720891 7.682276 38 H 6.873408 5.226622 7.725617 6.299127 7.480108 39 H 8.690666 6.897226 9.565423 7.963967 9.247129 40 H 11.112740 10.182992 12.338475 11.505083 12.523708 41 H 11.112527 9.370713 12.031885 10.437433 11.729577 42 H 9.166590 8.548584 10.314482 9.767885 10.593156 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803734 8.399787 10.562394 9.268829 10.321088 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294446 3.328527 0.000000 34 H 9.846643 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215746 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980786 2.482550 4.885741 4.825137 1.768737 38 H 8.647586 4.021465 2.527252 3.475706 3.438398 39 H 10.390677 4.256083 4.486578 4.652261 3.442169 40 H 13.875083 4.513950 6.118342 4.702632 6.487323 41 H 12.865171 5.744477 6.555639 6.209520 5.500872 42 H 11.887815 4.687312 3.638431 2.544113 6.700402 43 H 6.623419 5.160312 4.587258 5.141616 5.891202 44 H 11.334376 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840008 5.867571 6.891168 6.631547 46 H 4.589354 5.530702 4.446605 5.899208 3.688221 47 H 2.664816 8.941154 7.651591 8.952876 8.098482 48 H 2.666825 8.004644 6.646388 8.236633 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023012 4.583693 2.405781 0.000000 40 H 5.021533 6.209498 5.975442 4.938088 0.000000 41 H 4.422092 6.188664 4.731793 2.497905 4.283761 42 H 6.214799 6.991695 4.554504 5.339770 4.212594 43 H 6.831468 5.670337 6.556952 8.231806 9.323956 44 H 7.098662 8.263757 3.744278 4.600375 6.581958 45 H 7.972310 6.748448 7.384619 9.197657 11.157179 46 H 5.406840 4.840991 4.341394 5.882833 9.420587 47 H 9.670491 8.509719 8.744783 10.619195 13.242982 48 H 7.709260 7.107714 6.403266 7.938104 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505681 4.152652 9.280198 0.000000 45 H 11.556810 9.167431 2.264009 10.224155 0.000000 46 H 8.351951 8.005044 4.767167 7.662307 4.279379 47 H 13.080875 11.118326 4.706558 11.477671 2.452030 48 H 10.373805 10.204426 6.322577 9.286155 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336316953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937957409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1604 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000003368 -0.000001998 2 9 0.000000109 -0.000003715 -0.000001488 3 9 0.000000446 -0.000000404 -0.000001885 4 8 0.000000002 0.000001415 0.000000460 5 7 -0.000000949 -0.000001875 0.000002816 6 7 0.000000292 0.000000192 -0.000001238 7 7 -0.000000907 -0.000000223 0.000003762 8 7 -0.000001355 -0.000002534 0.000004693 9 7 -0.000000189 0.000005493 0.000002213 10 6 0.000000035 -0.000000373 -0.000000193 11 6 0.000000491 -0.000000705 -0.000002177 12 6 -0.000000436 -0.000001977 0.000001176 13 6 0.000000163 -0.000000389 -0.000000704 14 6 0.000000954 0.000001073 -0.000003416 15 6 0.000000381 -0.000001070 -0.000001713 16 6 0.000000159 -0.000002051 -0.000001325 17 6 0.000000230 0.000001300 -0.000000521 18 6 0.000000162 -0.000000552 -0.000000922 19 6 0.000000264 -0.000002113 -0.000001729 20 6 0.000000300 0.000001310 -0.000000920 21 6 -0.000001044 -0.000003176 0.000003236 22 6 0.000000117 -0.000002532 -0.000001189 23 6 0.000000398 -0.000000399 -0.000001445 24 6 0.000000172 0.000000733 -0.000000239 25 6 -0.000001322 -0.000000632 0.000004872 26 6 0.000000024 0.000000087 -0.000000101 27 6 0.000000099 0.000002612 0.000000285 28 6 -0.000000049 0.000001307 0.000000554 29 6 0.000000056 0.000003871 0.000000861 30 6 -0.000000032 0.000003217 0.000001021 31 6 -0.000000032 0.000004541 0.000001645 32 1 0.000000567 -0.000001995 -0.000002795 33 1 -0.000000548 -0.000001669 0.000001665 34 1 -0.000000366 -0.000003361 0.000000477 35 1 0.000000860 0.000002299 -0.000002743 36 1 0.000001033 0.000001336 -0.000003699 37 1 0.000001270 0.000000735 -0.000004746 38 1 -0.000000351 0.000001521 0.000001769 39 1 0.000000221 0.000002621 -0.000000107 40 1 0.000000317 -0.000003437 -0.000002166 41 1 0.000000389 0.000002630 -0.000000796 42 1 -0.000000966 -0.000004563 0.000002504 43 1 0.000000045 -0.000003444 -0.000001201 44 1 -0.000001494 0.000000377 0.000005934 45 1 0.000000037 -0.000001380 -0.000000544 46 1 0.000000173 0.000003113 0.000000159 47 1 -0.000000083 0.000000815 0.000000601 48 1 0.000000064 0.000005341 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -3.18D-12 DEPred=-3.40D-11 R= 9.36D-02 Trust test= 9.36D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00219 0.00375 0.00457 0.00601 Eigenvalues --- 0.00792 0.00924 0.01140 0.01540 0.01586 Eigenvalues --- 0.01842 0.01887 0.01958 0.02118 0.02122 Eigenvalues --- 0.02180 0.02186 0.02207 0.02227 0.02237 Eigenvalues --- 0.02247 0.02250 0.02255 0.02281 0.02296 Eigenvalues --- 0.02314 0.02317 0.02322 0.02334 0.02462 Eigenvalues --- 0.02552 0.02672 0.03201 0.03418 0.04102 Eigenvalues --- 0.04869 0.05171 0.05204 0.05523 0.05669 Eigenvalues --- 0.05781 0.05940 0.06166 0.06550 0.07307 Eigenvalues --- 0.07571 0.07930 0.08443 0.09358 0.12772 Eigenvalues --- 0.14871 0.15547 0.15756 0.15965 0.15999 Eigenvalues --- 0.16000 0.16004 0.16010 0.16019 0.16028 Eigenvalues --- 0.16039 0.16129 0.16175 0.17004 0.17695 Eigenvalues --- 0.18265 0.19035 0.21469 0.22004 0.22328 Eigenvalues --- 0.22494 0.23196 0.23310 0.23907 0.24048 Eigenvalues --- 0.24732 0.24756 0.24895 0.25009 0.25168 Eigenvalues --- 0.25321 0.25751 0.26649 0.26788 0.27803 Eigenvalues --- 0.28691 0.29708 0.30098 0.31360 0.32192 Eigenvalues --- 0.33044 0.33430 0.33657 0.34910 0.34945 Eigenvalues --- 0.35014 0.35060 0.35341 0.35473 0.35917 Eigenvalues --- 0.35934 0.35979 0.36041 0.36075 0.36128 Eigenvalues --- 0.36234 0.36339 0.36522 0.36587 0.36833 Eigenvalues --- 0.38070 0.40123 0.41732 0.42836 0.42954 Eigenvalues --- 0.43917 0.44494 0.45308 0.46196 0.46978 Eigenvalues --- 0.47292 0.47433 0.47820 0.48122 0.48343 Eigenvalues --- 0.48967 0.49611 0.50163 0.52789 0.53805 Eigenvalues --- 0.54164 0.55080 0.56450 0.58753 0.61000 Eigenvalues --- 0.65933 0.68909 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.73281821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65647 0.34353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.624615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597312 2.605475 2 9 0 -3.552195 -0.914102 1.745979 3 9 0 -6.931269 -0.946170 -1.482599 4 8 0 -0.781813 0.289184 -1.229419 5 7 0 -2.155338 1.985558 0.792044 6 7 0 1.555549 -1.055260 0.244777 7 7 0 -1.943820 2.720324 -0.320323 8 7 0 -3.759627 3.467969 0.783483 9 7 0 8.629810 0.828540 -1.738327 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269905 12 6 0 -1.356872 0.807935 1.038798 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773303 -2.487940 -0.938986 15 6 0 0.484341 -1.383566 0.891250 16 6 0 -3.928509 -0.752158 0.455803 17 6 0 -3.410410 -0.241536 -1.794936 18 6 0 2.646542 -0.947028 1.074615 19 6 0 -5.262376 -0.941267 0.156305 20 6 0 -4.740097 -0.422352 -2.148881 21 6 0 -3.247952 2.435159 1.424835 22 6 0 2.385733 -1.203353 2.393207 23 6 0 -5.644071 -0.769091 -1.162313 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930789 3.596653 -0.276134 26 6 0 5.115885 -0.571060 1.249857 27 6 0 4.003003 -0.208026 -0.854873 28 6 0 6.321954 -0.210240 0.681429 29 6 0 5.204981 0.153621 -1.433416 30 6 0 6.373615 0.155421 -0.667382 31 6 0 7.618531 0.527012 -1.258900 32 1 0 -1.530334 -1.997879 1.019775 33 1 0 -0.309796 1.097457 1.110603 34 1 0 -1.677511 0.381425 1.984442 35 1 0 -0.088051 -2.064626 -1.668717 36 1 0 -1.750473 -2.615714 -1.401894 37 1 0 -0.402006 -3.464946 -0.634809 38 1 0 -1.000098 1.231877 -1.316826 39 1 0 -2.680049 0.024192 -2.544445 40 1 0 -5.973701 -1.208778 0.922017 41 1 0 -5.077580 -0.298327 -3.166828 42 1 0 -3.619638 1.987730 2.331487 43 1 0 3.059520 -1.180695 3.232074 44 1 0 -3.048003 4.353607 -1.033089 45 1 0 5.093733 -0.861387 2.290933 46 1 0 3.092497 -0.211907 -1.435502 47 1 0 7.227137 -0.212453 1.271168 48 1 0 5.247056 0.436285 -2.475383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828743 7 N 5.862476 4.479457 6.298310 2.843793 1.349808 8 N 7.011568 4.491323 5.888893 4.798315 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138262 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550778 2.878361 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172318 6.371272 2.792282 4.991859 15 C 1.745330 4.152660 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913314 4.311660 5.633646 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788280 3.378351 5.783891 4.210952 1.340288 22 C 1.712068 5.980097 10.094282 5.038297 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055695 5.099753 6.617454 25 C 6.978943 4.982169 6.172248 4.057857 2.082776 26 C 4.700953 8.689041 12.358840 6.455204 7.721177 27 C 4.959419 8.021471 10.977122 4.825139 6.741611 28 C 6.071266 9.956280 13.448885 7.373212 8.757753 29 C 6.274980 9.377458 12.186078 5.991802 7.904616 30 C 6.752638 10.270827 13.375276 7.178713 8.844341 31 C 8.176439 11.657239 14.625901 8.403761 10.092683 32 H 2.792564 2.406214 6.044672 3.293906 4.038597 33 H 3.253341 3.868233 7.398987 2.520279 2.072735 34 H 3.180021 2.291221 6.433106 3.337617 2.055085 35 H 4.377388 4.998415 6.936513 2.492932 5.170397 36 H 4.823350 4.006344 5.443761 3.066999 5.113607 37 H 3.908472 4.700919 7.049414 3.819857 5.900684 38 H 5.137414 4.527605 6.320613 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980017 41 H 8.292878 5.180893 2.586984 4.748930 5.424785 42 H 5.645764 2.961081 5.841397 4.859872 2.124632 43 H 2.445002 6.781912 11.049842 6.068056 6.570666 44 H 7.934101 5.977139 6.585548 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945410 7.931002 46 H 4.880082 7.400462 10.050734 3.912013 6.109877 47 H 6.772712 10.812574 14.442369 8.405227 9.648401 48 H 7.094059 9.852424 12.296682 6.158029 8.238432 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584627 10.834723 12.916047 0.000000 10 C 3.194214 2.957286 4.400516 10.307660 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547416 2.418461 3.593634 10.365648 1.543370 13 C 4.628599 3.288609 4.147155 11.729991 1.526363 14 C 2.979500 5.373906 6.881706 10.002826 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074248 4.236197 12.846174 2.558862 17 C 5.429855 3.619114 4.531073 12.087811 2.539147 18 C 1.374995 6.038771 7.785626 6.845786 4.380058 19 C 6.819452 4.964599 4.700316 14.132044 3.846636 20 C 6.765008 4.586852 4.969375 13.434571 3.828263 21 C 6.053857 2.197193 1.319030 12.396292 3.519274 22 C 2.308005 6.442323 7.885298 7.758007 4.737196 23 C 7.341411 5.155271 5.028909 14.374557 4.311337 24 C 2.445362 6.791893 8.700635 5.379526 5.486832 25 C 6.483740 1.320611 1.351415 11.976974 4.057462 26 C 3.731035 7.945949 9.762478 4.820352 6.766368 27 C 2.813729 6.650240 8.743889 4.823101 5.550246 28 C 4.860384 8.826932 10.732097 3.501497 7.862268 29 C 4.194768 7.676737 9.811409 3.503989 6.839530 30 C 5.050895 8.710849 10.759209 2.586587 7.899108 31 C 6.443941 9.855461 11.928246 1.159075 9.216254 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977139 2.711325 4.198532 9.386441 2.147920 34 H 3.942483 3.294437 3.912067 10.968126 2.193712 35 H 2.716928 5.306392 7.078373 9.185660 2.804510 36 H 4.009530 5.447980 6.769326 10.941954 2.747256 37 H 3.226806 6.382292 7.832655 10.061087 3.485010 38 H 3.768413 2.024624 4.126307 9.647563 1.926692 39 H 5.185101 3.571818 4.909195 11.367045 2.702149 40 H 7.561206 5.763783 5.176222 14.983011 4.705574 41 H 7.497359 5.199548 5.614886 13.827617 4.698394 42 H 6.355840 3.221359 2.146397 12.959787 3.911455 43 H 3.346880 7.271237 8.608510 7.731108 5.745603 44 H 7.216750 2.096394 2.142592 12.218624 4.891957 45 H 4.091831 8.317118 9.969840 5.620910 7.052487 46 H 2.428331 5.933473 8.088078 5.642345 4.775035 47 H 5.825007 9.759122 11.597083 3.479686 8.836928 48 H 4.821950 7.846644 10.046475 3.484270 7.171967 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861825 4.479011 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371327 5.852674 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792444 2.524494 3.429974 5.995702 5.366320 22 C 3.902430 4.459461 6.131048 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501152 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568713 4.715926 27 C 5.179958 5.774636 6.983541 5.293221 4.100222 28 C 7.328225 7.754273 9.364839 7.626030 5.958056 29 C 6.537152 7.042576 8.246561 6.554554 5.481920 30 C 7.501973 7.943377 9.359982 7.624930 6.283419 31 C 8.873260 9.269099 10.655306 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419912 2.688822 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318316 6.969986 42 H 4.941074 2.860607 3.749418 6.231310 5.502960 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334591 6.779732 8.538661 6.892036 4.845438 46 H 4.519082 5.192218 6.137596 4.513454 3.686331 47 H 8.268458 8.647565 10.346989 8.606373 6.854278 48 H 6.995146 7.489957 8.494194 6.867047 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190229 6.804918 4.131263 4.812829 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705524 1.466535 9.215927 9.074610 25 C 4.521431 4.155538 7.319576 5.120159 4.788861 26 C 9.080990 9.059639 2.503940 10.442280 10.426597 27 C 8.057471 7.472854 2.471646 9.349191 8.840939 28 C 10.267257 10.042523 3.769099 11.619245 11.420360 29 C 9.370710 8.632022 3.747967 10.643850 9.987402 30 C 10.402835 9.856779 4.259227 11.716546 11.226899 31 C 11.743535 11.068674 5.686718 13.041335 12.426948 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947666 4.204131 4.614110 4.235901 5.206712 35 H 4.580969 3.791788 4.031488 5.600561 4.956728 36 H 3.415804 2.923456 5.315200 4.191088 3.782417 37 H 4.580925 4.559250 4.307631 5.533354 5.510791 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694759 7.032606 4.001128 5.209378 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390819 4.671947 8.060211 5.861211 5.188252 45 H 9.207631 9.455104 2.734137 10.574119 10.798560 46 H 7.291326 6.512901 2.653294 8.536376 7.867829 47 H 11.198416 11.070648 4.643283 12.560335 12.448111 48 H 9.705423 8.710578 4.612886 10.921153 10.029311 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847668 2.534264 9.728023 0.000000 25 C 2.083977 7.644008 5.216027 8.073966 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189529 27 C 8.047350 3.762481 9.668265 1.398191 7.930195 28 C 9.956600 4.405712 12.120125 2.416767 10.051000 29 C 9.210162 4.942933 10.891594 2.416757 8.909799 30 C 10.106885 5.207367 12.063351 2.792942 9.928095 31 C 11.354467 6.611674 13.326133 4.220453 11.030715 32 H 4.771385 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607998 3.877967 34 H 2.645235 4.380475 5.192239 5.889984 4.125361 35 H 6.308970 4.833283 5.727496 4.808714 6.486180 36 H 5.978642 5.788416 4.315961 6.336006 6.422927 37 H 6.866788 4.696294 5.918203 5.337361 7.509299 38 H 3.743987 5.581984 5.059074 5.562389 3.225333 39 H 4.678725 7.179793 3.365266 7.308239 4.239173 40 H 4.578298 8.487907 2.155553 9.943329 5.812663 41 H 5.648262 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800831 4.889276 8.190642 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493810 5.744415 8.685455 1.076893 45 H 9.011162 2.731422 11.279798 2.155349 9.531888 46 H 7.442432 4.017648 8.758579 2.137561 7.220059 47 H 10.805598 5.067549 13.111051 3.397110 10.958416 48 H 9.558889 5.880371 11.036020 3.397147 9.038903 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916057 6.773062 6.146187 6.979730 34 H 6.899063 6.377884 8.126460 7.687805 8.479615 35 H 6.150590 4.565745 7.074609 5.743881 6.905389 36 H 7.639324 6.260886 8.677017 7.486558 8.615074 37 H 6.509506 5.482706 7.585330 6.720871 7.682262 38 H 6.873405 5.226638 7.725618 6.299145 7.480119 39 H 8.690664 6.897229 9.565421 7.963971 9.247130 40 H 11.112744 10.182999 12.338480 11.505091 12.523715 41 H 11.112525 9.370714 12.031883 10.437434 11.729577 42 H 9.166607 8.548619 10.314505 9.767924 10.593190 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803737 8.399818 10.562403 9.268866 10.321114 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294475 3.328524 0.000000 34 H 9.846668 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674946 0.000000 36 H 9.883087 2.508916 4.709122 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825138 1.768737 38 H 8.647598 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256088 4.486578 4.652259 3.442167 40 H 13.875091 4.513950 6.118342 4.702631 6.487315 41 H 12.865170 5.744482 6.555639 6.209518 5.500868 42 H 11.887852 4.687308 3.638433 2.544113 6.700397 43 H 6.623420 5.160312 4.587255 5.141621 5.891204 44 H 11.334406 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840009 5.867569 6.891173 6.631553 46 H 4.589354 5.530701 4.446649 5.899241 3.688203 47 H 2.664816 8.941154 7.651601 8.952888 8.098484 48 H 2.666825 8.004643 6.646431 8.236667 5.947153 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783619 0.000000 39 H 3.023018 4.583696 2.405783 0.000000 40 H 5.021522 6.209492 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497906 4.283761 42 H 6.214789 6.991690 4.554502 5.339759 4.212586 43 H 6.831469 5.670339 6.556942 8.231803 9.323961 44 H 7.098664 8.263758 3.744278 4.600372 6.581966 45 H 7.972314 6.748454 7.384609 9.197653 11.157182 46 H 5.406828 4.840963 4.341421 5.882839 9.420595 47 H 9.670492 8.509717 8.744781 10.619192 13.242987 48 H 7.709247 7.107687 6.403293 7.938110 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130507 0.000000 43 H 10.389269 7.447223 0.000000 44 H 5.505680 4.152652 9.280192 0.000000 45 H 11.556807 9.167439 2.264006 10.224145 0.000000 46 H 8.351953 8.005084 4.767169 7.662350 4.279379 47 H 13.080873 11.118345 4.706556 11.477674 2.452030 48 H 10.373806 10.204472 6.322579 9.286206 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331767154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933407602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003405 -0.000002029 2 9 0.000000103 -0.000003720 -0.000001453 3 9 0.000000467 -0.000000400 -0.000001862 4 8 -0.000000009 0.000001446 0.000000497 5 7 -0.000000753 -0.000001848 0.000002596 6 7 0.000000409 0.000000233 -0.000001161 7 7 -0.000001072 -0.000000249 0.000003783 8 7 -0.000001382 -0.000002364 0.000004588 9 7 -0.000000170 0.000005549 0.000002205 10 6 0.000000054 -0.000000374 -0.000000296 11 6 0.000000500 -0.000000675 -0.000002160 12 6 -0.000000412 -0.000001947 0.000001166 13 6 0.000000211 -0.000000353 -0.000000781 14 6 0.000000960 0.000001057 -0.000003415 15 6 0.000000312 -0.000001110 -0.000001676 16 6 0.000000152 -0.000002061 -0.000001256 17 6 0.000000219 0.000001284 -0.000000540 18 6 0.000000179 -0.000000563 -0.000000913 19 6 0.000000269 -0.000002107 -0.000001686 20 6 0.000000328 0.000001313 -0.000000898 21 6 -0.000001077 -0.000003141 0.000003315 22 6 0.000000198 -0.000002485 -0.000001362 23 6 0.000000346 -0.000000380 -0.000001587 24 6 0.000000086 0.000000708 -0.000000235 25 6 -0.000001243 -0.000000730 0.000004914 26 6 -0.000000067 0.000000049 -0.000000139 27 6 0.000000093 0.000002611 0.000000373 28 6 -0.000000011 0.000001271 0.000000624 29 6 -0.000000092 0.000003888 0.000000820 30 6 -0.000000109 0.000003204 0.000001078 31 6 0.000000130 0.000004535 0.000001577 32 1 0.000000559 -0.000001993 -0.000002798 33 1 -0.000000550 -0.000001671 0.000001670 34 1 -0.000000386 -0.000003409 0.000000536 35 1 0.000000869 0.000002306 -0.000002747 36 1 0.000001033 0.000001337 -0.000003696 37 1 0.000001273 0.000000739 -0.000004744 38 1 -0.000000376 0.000001469 0.000001778 39 1 0.000000208 0.000002598 -0.000000080 40 1 0.000000278 -0.000003433 -0.000002150 41 1 0.000000408 0.000002616 -0.000000767 42 1 -0.000001003 -0.000004603 0.000002623 43 1 0.000000034 -0.000003442 -0.000001192 44 1 -0.000001496 0.000000337 0.000005968 45 1 0.000000047 -0.000001404 -0.000000547 46 1 0.000000197 0.000003136 0.000000176 47 1 -0.000000058 0.000000801 0.000000593 48 1 0.000000080 0.000005381 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005968 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000036 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -4.00D-11 DEPred=-8.62D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 1 Eigenvalues --- 0.00153 0.00268 0.00366 0.00426 0.00602 Eigenvalues --- 0.00788 0.00909 0.01117 0.01550 0.01589 Eigenvalues --- 0.01850 0.01884 0.01960 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02208 0.02226 0.02237 Eigenvalues --- 0.02247 0.02249 0.02255 0.02282 0.02297 Eigenvalues --- 0.02313 0.02319 0.02321 0.02332 0.02474 Eigenvalues --- 0.02557 0.02657 0.03218 0.03360 0.04116 Eigenvalues --- 0.04857 0.05045 0.05177 0.05521 0.05664 Eigenvalues --- 0.05781 0.05874 0.06132 0.06665 0.07253 Eigenvalues --- 0.07549 0.07907 0.08445 0.09317 0.12762 Eigenvalues --- 0.14703 0.15500 0.15752 0.15966 0.15996 Eigenvalues --- 0.16000 0.16004 0.16011 0.16021 0.16028 Eigenvalues --- 0.16047 0.16142 0.16172 0.16965 0.17705 Eigenvalues --- 0.18258 0.19079 0.21414 0.22057 0.22321 Eigenvalues --- 0.22466 0.23005 0.23232 0.23909 0.24032 Eigenvalues --- 0.24664 0.24748 0.24880 0.25010 0.25166 Eigenvalues --- 0.25357 0.25746 0.26474 0.26673 0.27966 Eigenvalues --- 0.28699 0.29815 0.30119 0.31286 0.32134 Eigenvalues --- 0.33146 0.33430 0.33810 0.34874 0.34957 Eigenvalues --- 0.35007 0.35047 0.35337 0.35434 0.35912 Eigenvalues --- 0.35934 0.35976 0.36024 0.36067 0.36121 Eigenvalues --- 0.36230 0.36316 0.36527 0.36578 0.36848 Eigenvalues --- 0.37998 0.40090 0.41636 0.42834 0.42949 Eigenvalues --- 0.43911 0.44475 0.45281 0.46210 0.47020 Eigenvalues --- 0.47282 0.47673 0.47782 0.48157 0.48352 Eigenvalues --- 0.49044 0.49581 0.50218 0.52776 0.53987 Eigenvalues --- 0.54239 0.54932 0.56530 0.58387 0.61087 Eigenvalues --- 0.66247 0.68582 1.29070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.33069394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52782328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17876 0.00000 0.00000 0.00001 0.00001 -0.17875 D16 -0.02247 -0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00001 -0.00001 -3.01412 D19 0.13151 0.00000 0.00000 -0.00001 -0.00001 0.13150 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00001 0.00001 -3.13590 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90423 D31 1.24492 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96559 0.00000 0.00000 0.00001 0.00001 -2.96558 D34 -0.81644 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23424 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 0.00000 0.00000 0.00001 0.00001 1.19047 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28856 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00001 0.00001 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 -0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 -0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85592 0.00000 0.00000 0.00002 0.00002 1.85594 D64 -1.27467 0.00000 0.00000 0.00003 0.00003 -1.27464 D65 -2.26969 0.00000 0.00000 0.00003 0.00003 -2.26966 D66 0.88292 0.00000 0.00000 0.00003 0.00003 0.88294 D67 -0.17566 0.00000 0.00000 0.00003 0.00003 -0.17564 D68 2.97694 0.00000 0.00000 0.00003 0.00003 2.97696 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03079 0.00000 0.00000 0.00005 0.00005 -3.03074 D90 0.11119 0.00000 0.00000 0.00005 0.00005 0.11124 D91 0.11729 0.00000 0.00000 0.00006 0.00006 0.11735 D92 -3.02391 0.00000 0.00000 0.00006 0.00006 -3.02385 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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 0.000052 0.000004 NO Predicted change in Energy=-1.833780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597353 2.605474 2 9 0 -3.552190 -0.914053 1.745993 3 9 0 -6.931279 -0.946155 -1.482570 4 8 0 -0.781811 0.289148 -1.229442 5 7 0 -2.155307 1.985558 0.792012 6 7 0 1.555540 -1.055271 0.244782 7 7 0 -1.943799 2.720307 -0.320368 8 7 0 -3.759578 3.467990 0.783459 9 7 0 8.629781 0.828627 -1.738301 10 6 0 -1.498917 -0.196733 -0.124179 11 6 0 -0.868850 -1.561543 0.269908 12 6 0 -1.356847 0.807932 1.038772 13 6 0 -2.968062 -0.400401 -0.484619 14 6 0 -0.773317 -2.487971 -0.938973 15 6 0 0.484335 -1.383587 0.891252 16 6 0 -3.928508 -0.752132 0.455815 17 6 0 -3.410414 -0.241568 -1.794938 18 6 0 2.646535 -0.947047 1.074619 19 6 0 -5.262379 -0.941233 0.156327 20 6 0 -4.740104 -0.422378 -2.148873 21 6 0 -3.247904 2.435182 1.424817 22 6 0 2.385729 -1.203389 2.393209 23 6 0 -5.644077 -0.769083 -1.162293 24 6 0 3.940024 -0.573323 0.493294 25 6 0 -2.930756 3.596649 -0.276175 26 6 0 5.115885 -0.571127 1.249846 27 6 0 4.002976 -0.207943 -0.854844 28 6 0 6.321950 -0.210285 0.681423 29 6 0 5.204948 0.153727 -1.433382 30 6 0 6.373594 0.155464 -0.667365 31 6 0 7.618506 0.527078 -1.258879 32 1 0 -1.530346 -1.997882 1.019782 33 1 0 -0.309768 1.097447 1.110562 34 1 0 -1.677479 0.381436 1.984425 35 1 0 -0.088059 -2.064671 -1.668707 36 1 0 -1.750487 -2.615741 -1.401882 37 1 0 -0.402030 -3.464977 -0.634785 38 1 0 -1.000096 1.231840 -1.316864 39 1 0 -2.680053 0.024135 -2.544456 40 1 0 -5.973704 -1.208717 0.922048 41 1 0 -5.077590 -0.298373 -3.166822 42 1 0 -3.619581 1.987768 2.331480 43 1 0 3.059517 -1.180734 3.232074 44 1 0 -3.047974 4.353593 -1.033138 45 1 0 5.093745 -0.861526 2.290902 46 1 0 3.092461 -0.211777 -1.435459 47 1 0 7.227142 -0.212548 1.271147 48 1 0 5.247012 0.436458 -2.475331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710919 4.673638 0.000000 4 O 4.534388 4.239800 6.277419 0.000000 5 N 4.946642 3.356949 6.048022 2.974992 0.000000 6 N 2.557928 5.325644 8.661510 3.073111 4.828716 7 N 5.862505 4.479436 6.298302 2.843795 1.349808 8 N 7.011584 4.491300 5.888909 4.798323 2.184344 9 N 9.333277 12.789748 15.664030 9.440765 11.138182 10 C 3.794075 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130238 6.340578 2.383419 3.809133 12 C 3.550799 2.878354 6.364611 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952953 4.172337 6.371278 2.792281 4.991860 15 C 1.745330 4.152659 7.798571 2.983038 4.281203 16 C 5.202574 1.353659 3.579331 3.718341 3.279057 17 C 6.194446 3.607011 3.604234 2.740620 3.636990 18 C 2.535219 6.235064 9.913310 4.311662 5.633624 19 C 6.509651 2.335064 2.339067 4.848678 4.315564 20 C 7.344470 4.101569 2.349372 4.125494 4.596535 21 C 5.788292 3.378331 5.783908 4.210958 1.340287 22 C 1.712068 5.980091 10.094278 5.038311 5.775312 23 C 7.453290 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603856 11.055689 5.099746 6.617414 25 C 6.978968 4.982145 6.172247 4.057863 2.082776 26 C 4.700954 8.689033 12.358839 6.455212 7.721172 27 C 4.959417 8.021438 10.977109 4.825102 6.741516 28 C 6.071266 9.956266 13.448882 7.373212 8.757731 29 C 6.274978 9.377423 12.186064 5.991763 7.904515 30 C 6.752637 10.270801 13.375267 7.178693 8.844274 31 C 8.176438 11.657211 14.625891 8.403738 10.092608 32 H 2.792562 2.406225 6.044664 3.293906 4.038595 33 H 3.253375 3.868230 7.398989 2.520276 2.072735 34 H 3.180030 2.291218 6.433114 3.337616 2.055085 35 H 4.377379 4.998431 6.936525 2.492932 5.170398 36 H 4.823342 4.006370 5.443770 3.066993 5.113610 37 H 3.908453 4.700939 7.049418 3.819856 5.900683 38 H 5.137443 4.527597 6.320605 0.971575 2.519913 39 H 6.387580 4.477586 4.487982 2.324396 3.905709 40 H 6.925841 2.574770 2.601553 5.816207 4.980006 41 H 8.292877 5.180893 2.586984 4.748929 5.424799 42 H 5.645768 2.961064 5.841423 4.859878 2.124632 43 H 2.445003 6.781905 11.049837 6.068071 6.570670 44 H 7.934129 5.977115 6.585543 4.657655 3.120195 45 H 4.433387 8.663249 12.603470 6.945433 7.931035 46 H 4.880078 7.400420 10.050715 3.911950 6.109744 47 H 6.772713 10.812566 14.442369 8.405235 9.648399 48 H 7.094057 9.852381 12.296664 6.157974 8.238299 6 7 8 9 10 6 N 0.000000 7 N 5.178780 0.000000 8 N 7.000039 2.252669 0.000000 9 N 7.584627 10.834647 12.915948 0.000000 10 C 3.194202 2.957284 4.400521 10.307631 0.000000 11 C 2.476815 4.454008 5.823766 9.998490 1.554026 12 C 3.547386 2.418461 3.593634 10.365583 1.543370 13 C 4.628591 3.288603 4.147163 11.729969 1.526363 14 C 2.979510 5.373905 6.881714 10.002849 2.537746 15 C 1.293521 4.919940 6.446721 8.840630 2.524482 16 C 5.496473 4.074232 4.236191 12.846150 2.558862 17 C 5.429850 3.619119 4.531100 12.087796 2.539147 18 C 1.374995 6.038761 7.785602 6.845785 4.380052 19 C 6.819447 4.964583 4.700313 14.132025 3.846636 20 C 6.765004 4.586854 4.969403 13.434560 3.828263 21 C 6.053827 2.197193 1.319030 12.396198 3.519278 22 C 2.308005 6.442336 7.885294 7.758005 4.737200 23 C 7.341407 5.155264 5.028924 14.374543 4.311337 24 C 2.445362 6.791864 8.700590 5.379526 5.486818 25 C 6.483719 1.320611 1.351415 11.976885 4.057464 26 C 3.731033 7.945958 9.762470 4.820352 6.766367 27 C 2.813731 6.650146 8.743784 4.823101 5.550209 28 C 4.860382 8.826922 10.732069 3.501497 7.862260 29 C 4.194769 7.676635 9.811292 3.503990 6.839491 30 C 5.050894 8.710790 10.759131 2.586587 7.899083 31 C 6.443941 9.855391 11.928156 1.159075 9.216227 32 H 3.318409 4.922220 5.907713 10.900659 2.133957 33 H 2.977103 2.711327 4.198531 9.386363 2.147920 34 H 3.942449 3.294437 3.912066 10.968057 2.193712 35 H 2.716937 5.306393 7.078383 9.185681 2.804511 36 H 4.009537 5.447977 6.769338 10.941975 2.747256 37 H 3.226826 6.382292 7.832660 10.061133 3.485011 38 H 3.768407 2.024627 4.126314 9.647524 1.926691 39 H 5.185096 3.571832 4.909229 11.367033 2.702149 40 H 7.561201 5.763763 5.176210 14.982990 4.705574 41 H 7.497356 5.199555 5.614923 13.827610 4.698394 42 H 6.355806 3.221359 2.146398 12.959691 3.911460 43 H 3.346880 7.271254 8.608508 7.731106 5.745608 44 H 7.216733 2.096394 2.142592 12.218535 4.891958 45 H 4.091826 8.317168 9.969875 5.620911 7.052500 46 H 2.428336 5.933334 8.087936 5.642346 4.774979 47 H 5.825004 9.759135 11.597078 3.479686 8.836927 48 H 4.821953 7.846502 10.046320 3.484270 7.171917 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499615 2.866090 3.844310 2.480136 0.000000 16 C 3.170365 3.063834 1.389456 3.861839 4.479009 17 C 3.530647 3.653560 1.392063 3.568372 4.867124 18 C 3.658291 4.371304 5.852669 4.257274 2.213436 19 C 4.438557 4.369378 2.442786 4.872757 5.810380 20 C 4.704765 4.808448 2.431124 4.633134 6.120543 21 C 4.792445 2.524494 3.429984 5.995708 5.366311 22 C 3.902430 4.459460 6.131048 4.767929 2.429741 23 C 5.047969 5.070701 2.785001 5.169986 6.492465 24 C 4.914443 5.501114 6.979102 5.285153 3.571651 25 C 5.581811 3.461678 4.002655 6.489718 6.150487 26 C 6.144775 6.621376 8.269686 6.568707 4.715924 27 C 5.179960 5.774555 6.983514 5.293257 4.100222 28 C 7.328222 7.754250 9.364834 7.626031 5.958055 29 C 6.537153 7.042492 8.246533 6.554591 5.481920 30 C 7.501972 7.943321 9.359963 7.624949 6.283418 31 C 8.873260 9.269037 10.655286 8.922755 7.692211 32 H 1.091000 2.811237 2.623393 2.156386 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614235 34 H 2.714520 1.085801 2.893622 4.194909 2.997295 35 H 2.149651 4.146338 3.530762 1.086864 2.710148 36 H 2.164139 4.222947 2.689162 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728849 38 H 3.215285 2.419915 2.688816 3.745827 3.730921 39 H 3.703442 3.899325 2.122760 3.538912 4.878435 40 H 5.158421 5.039431 3.415549 5.669560 6.460479 41 H 5.578548 5.723186 3.413903 5.318309 6.969983 42 H 4.941074 2.860606 3.749432 6.231317 5.502946 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437030 4.441220 4.786201 7.210404 7.006834 45 H 6.334586 6.779754 8.538670 6.892012 4.845434 46 H 4.519085 5.192106 6.137557 4.513512 3.686332 47 H 8.268455 8.647558 10.346989 8.606365 6.854276 48 H 6.995149 7.489851 8.494157 6.867098 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739338 0.000000 19 C 1.380096 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400170 4.190253 6.804889 4.131265 4.812855 22 C 6.620174 7.215327 1.368360 7.972823 8.486341 23 C 2.358334 2.380707 8.588928 1.383505 1.382286 24 C 7.870653 7.705518 1.466535 9.215917 9.074605 25 C 4.521417 4.155554 7.319562 5.120146 4.788874 26 C 9.080985 9.059641 2.503940 10.442276 10.426598 27 C 8.057444 7.472834 2.471646 9.349170 8.840924 28 C 10.267248 10.042522 3.769098 11.619238 11.420359 29 C 9.370681 8.632001 3.747967 10.643827 9.987387 30 C 10.402816 9.856768 4.259227 11.716530 11.226890 31 C 11.743513 11.068661 5.686718 13.041317 12.426939 32 H 2.760639 3.813389 4.307389 3.973679 4.777566 33 H 4.116420 4.455210 3.594575 5.440141 5.706283 34 H 2.947669 4.204138 4.614077 4.235906 5.206721 35 H 4.580983 3.791791 4.031491 5.600576 4.956734 36 H 3.415824 2.923447 5.315204 4.191107 3.782413 37 H 4.580937 4.559242 4.307642 5.533365 5.510786 38 H 3.956531 2.865156 4.874900 5.005956 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694785 7.032570 4.001140 5.209409 43 H 7.531521 8.246993 2.209022 8.875333 9.505987 44 H 5.390803 4.671960 8.060202 5.861194 5.188263 45 H 9.207636 9.455113 2.734136 10.574123 10.798567 46 H 7.291289 6.512871 2.653293 8.536348 7.867807 47 H 11.198413 11.070651 4.643283 12.560332 12.448114 48 H 9.705386 8.710549 4.612886 10.921124 10.029290 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764672 8.792497 0.000000 24 C 7.847621 2.534264 9.728016 0.000000 25 C 2.083977 7.644016 5.216027 8.073931 0.000000 26 C 8.889403 3.026680 11.028799 1.398222 9.189534 27 C 8.047249 3.762478 9.668249 1.398191 7.930096 28 C 9.956567 4.405713 12.120122 2.416766 10.050985 29 C 9.210052 4.942930 10.891576 2.416757 8.909687 30 C 10.106808 5.207366 12.063340 2.792941 9.928027 31 C 11.354380 6.611673 13.326120 4.220453 11.030635 32 H 4.771385 4.225301 4.816033 5.677280 5.910958 33 H 3.243599 3.768916 6.091359 4.607952 3.877967 34 H 2.645235 4.380461 5.192247 5.889939 4.125361 35 H 6.308977 4.833279 5.727508 4.808723 6.486187 36 H 5.978654 5.788414 4.315970 6.336015 6.422931 37 H 6.866792 4.696288 5.918206 5.337383 7.509302 38 H 3.743994 5.582005 5.059066 5.562380 3.225338 39 H 4.678754 7.179798 3.365265 7.308236 4.239199 40 H 4.578293 8.487901 2.155553 9.943317 5.812643 41 H 5.648293 9.350621 2.135559 9.735985 5.304331 42 H 1.077201 6.800811 4.889301 8.190588 3.140516 43 H 7.491635 1.076197 9.758713 2.940265 8.427014 44 H 3.124391 8.493823 5.744410 8.685426 1.076893 45 H 9.011187 2.731426 11.279802 2.155349 9.531937 46 H 7.442297 4.017643 8.758556 2.137561 7.219916 47 H 10.805586 5.067551 13.111051 3.397110 10.958425 48 H 9.558747 5.880367 11.035997 3.397147 9.038749 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484092 8.363949 33 H 5.678138 4.915956 6.773035 6.146084 6.979662 34 H 6.899043 6.377804 8.126427 7.687722 8.479554 35 H 6.150582 4.565783 7.074607 5.743918 6.905407 36 H 7.639318 6.260916 8.677017 7.486590 8.615091 37 H 6.509500 5.482771 7.585337 6.720936 7.682300 38 H 6.873421 5.226582 7.725621 6.299085 7.480089 39 H 8.690669 6.897212 9.565422 7.963952 9.247121 40 H 11.112739 10.182978 12.338471 11.505067 12.523697 41 H 11.112528 9.370704 12.031884 10.437423 11.729572 42 H 9.166583 8.548519 10.314463 9.767815 10.593109 43 H 2.920531 4.305732 4.253359 5.305671 5.289060 44 H 9.803749 8.399720 10.562394 9.268754 10.321048 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294401 3.328530 0.000000 34 H 9.846602 2.571642 1.773962 0.000000 35 H 8.141023 3.051660 4.215742 4.674941 0.000000 36 H 9.883106 2.508918 4.709120 4.522773 1.771593 37 H 8.980813 2.482550 4.885740 4.825135 1.768737 38 H 8.647563 4.021465 2.527253 3.475708 3.438399 39 H 10.390668 4.256075 4.486581 4.652267 3.442162 40 H 13.875071 4.513952 6.118341 4.702635 6.487333 41 H 12.865165 5.744468 6.555642 6.209528 5.500870 42 H 11.887762 4.687308 3.638430 2.544112 6.700403 43 H 6.623417 5.160312 4.587265 5.141609 5.891200 44 H 11.334327 6.845357 4.764002 5.173198 7.096419 45 H 4.572044 6.840003 5.867600 6.891180 6.631527 46 H 4.589354 5.530707 4.446509 5.899138 3.688269 47 H 2.664816 8.941153 7.651594 8.952869 8.098473 48 H 2.666825 8.004649 6.646302 8.236566 5.947206 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.022997 4.583682 2.405783 0.000000 40 H 5.021547 6.209508 5.975435 4.938088 0.000000 41 H 4.422083 6.188655 4.731792 2.497905 4.283761 42 H 6.214804 6.991694 4.554508 5.339787 4.212590 43 H 6.831467 5.670333 6.556966 8.231809 9.323952 44 H 7.098666 8.263761 3.744283 4.600398 6.581941 45 H 7.972292 6.748418 7.384650 9.197664 11.157183 46 H 5.406876 4.841060 4.341326 5.882809 9.420566 47 H 9.670483 8.509709 8.744799 10.619198 13.242982 48 H 7.709293 7.107776 6.403204 7.938082 11.838634 41 42 43 44 45 41 H 0.000000 42 H 6.130542 0.000000 43 H 10.389270 7.447202 0.000000 44 H 5.505700 4.152652 9.280208 0.000000 45 H 11.556814 9.167452 2.264019 10.224202 0.000000 46 H 8.351936 8.004956 4.767161 7.662206 4.279378 47 H 13.080878 11.118322 4.706561 11.477691 2.452031 48 H 10.373790 10.204335 6.322572 9.286046 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890139 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7343649667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945290105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000003446 -0.000002004 2 9 0.000000108 -0.000003728 -0.000001578 3 9 0.000000463 -0.000000406 -0.000001877 4 8 -0.000000042 0.000001332 0.000000526 5 7 -0.000000838 -0.000001748 0.000002894 6 7 0.000000296 0.000000204 -0.000001219 7 7 -0.000000803 -0.000000367 0.000003722 8 7 -0.000001479 -0.000002601 0.000004755 9 7 -0.000000181 0.000005491 0.000002209 10 6 0.000000002 -0.000000396 -0.000000258 11 6 0.000000487 -0.000000665 -0.000002100 12 6 -0.000000495 -0.000001936 0.000001052 13 6 0.000000140 -0.000000396 -0.000000703 14 6 0.000000977 0.000001075 -0.000003426 15 6 0.000000383 -0.000001033 -0.000001740 16 6 0.000000126 -0.000002085 -0.000001297 17 6 0.000000296 0.000001336 -0.000000436 18 6 0.000000140 -0.000000603 -0.000000966 19 6 0.000000385 -0.000002102 -0.000001687 20 6 0.000000268 0.000001317 -0.000000934 21 6 -0.000001076 -0.000003132 0.000003006 22 6 0.000000099 -0.000002469 -0.000001196 23 6 0.000000323 -0.000000408 -0.000001443 24 6 0.000000143 0.000000727 -0.000000264 25 6 -0.000001356 -0.000000659 0.000005060 26 6 0.000000066 0.000000120 -0.000000115 27 6 0.000000127 0.000002591 0.000000271 28 6 -0.000000030 0.000001330 0.000000460 29 6 0.000000124 0.000003860 0.000000928 30 6 -0.000000034 0.000003202 0.000001030 31 6 -0.000000102 0.000004528 0.000001686 32 1 0.000000606 -0.000001988 -0.000002842 33 1 -0.000000539 -0.000001674 0.000001649 34 1 -0.000000392 -0.000003369 0.000000508 35 1 0.000000870 0.000002302 -0.000002753 36 1 0.000001030 0.000001346 -0.000003690 37 1 0.000001271 0.000000739 -0.000004745 38 1 -0.000000320 0.000001541 0.000001815 39 1 0.000000231 0.000002610 -0.000000119 40 1 0.000000307 -0.000003438 -0.000002190 41 1 0.000000385 0.000002631 -0.000000809 42 1 -0.000000955 -0.000004443 0.000002523 43 1 0.000000039 -0.000003449 -0.000001184 44 1 -0.000001482 0.000000369 0.000005938 45 1 0.000000031 -0.000001358 -0.000000528 46 1 0.000000153 0.000003101 0.000000172 47 1 -0.000000105 0.000000819 0.000000583 48 1 0.000000064 0.000005327 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000001941 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 0.000000045 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -1.36D-11 DEPred=-1.83D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 1 Eigenvalues --- 0.00131 0.00215 0.00376 0.00458 0.00606 Eigenvalues --- 0.00799 0.00921 0.01124 0.01550 0.01587 Eigenvalues --- 0.01854 0.01901 0.01961 0.02118 0.02122 Eigenvalues --- 0.02180 0.02186 0.02208 0.02227 0.02237 Eigenvalues --- 0.02247 0.02251 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02324 0.02335 0.02472 Eigenvalues --- 0.02554 0.02670 0.03227 0.03401 0.04149 Eigenvalues --- 0.04868 0.05157 0.05191 0.05521 0.05667 Eigenvalues --- 0.05780 0.05906 0.06162 0.06750 0.07291 Eigenvalues --- 0.07556 0.07933 0.08475 0.09353 0.12778 Eigenvalues --- 0.14844 0.15517 0.15770 0.15984 0.15999 Eigenvalues --- 0.16001 0.16004 0.16011 0.16021 0.16031 Eigenvalues --- 0.16052 0.16171 0.16242 0.16968 0.17700 Eigenvalues --- 0.18273 0.19060 0.21807 0.22068 0.22288 Eigenvalues --- 0.22500 0.23080 0.23241 0.23911 0.24115 Eigenvalues --- 0.24638 0.24753 0.24935 0.25009 0.25178 Eigenvalues --- 0.25339 0.25750 0.26583 0.26830 0.27908 Eigenvalues --- 0.28765 0.29784 0.30166 0.31503 0.32181 Eigenvalues --- 0.33185 0.33495 0.33832 0.34839 0.34968 Eigenvalues --- 0.35007 0.35052 0.35347 0.35412 0.35917 Eigenvalues --- 0.35934 0.35978 0.36021 0.36067 0.36123 Eigenvalues --- 0.36216 0.36316 0.36547 0.36581 0.36846 Eigenvalues --- 0.37933 0.40209 0.41645 0.42855 0.42949 Eigenvalues --- 0.43879 0.44512 0.45299 0.46237 0.46937 Eigenvalues --- 0.47279 0.47676 0.48028 0.48162 0.48437 Eigenvalues --- 0.49303 0.49593 0.50308 0.52857 0.54015 Eigenvalues --- 0.54420 0.54872 0.57052 0.58238 0.61150 Eigenvalues --- 0.66376 0.68426 1.29006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.77744571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40774 0.59226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 -0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A54 1.92765 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0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 0.00000 2.09148 A76 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00001 -0.00000 0.00000 -2.86811 D6 -0.79136 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-0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.699970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597334 2.605473 2 9 0 -3.552191 -0.914082 1.745986 3 9 0 -6.931274 -0.946160 -1.482583 4 8 0 -0.781813 0.289167 -1.229430 5 7 0 -2.155323 1.985558 0.792030 6 7 0 1.555545 -1.055266 0.244779 7 7 0 -1.943811 2.720315 -0.320344 8 7 0 -3.759604 3.467978 0.783473 9 7 0 8.629797 0.828580 -1.738314 10 6 0 -1.498919 -0.196724 -0.124173 11 6 0 -0.868846 -1.561535 0.269905 12 6 0 -1.356860 0.807933 1.038786 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773309 -2.487953 -0.938982 15 6 0 0.484338 -1.383577 0.891250 16 6 0 -3.928508 -0.752147 0.455809 17 6 0 -3.410413 -0.241549 -1.794936 18 6 0 2.646538 -0.947037 1.074617 19 6 0 -5.262377 -0.941251 0.156316 20 6 0 -4.740102 -0.422361 -2.148876 21 6 0 -3.247928 2.435170 1.424828 22 6 0 2.385730 -1.203372 2.393207 23 6 0 -5.644075 -0.769086 -1.162302 24 6 0 3.940030 -0.573322 0.493290 25 6 0 -2.930774 3.596650 -0.276153 26 6 0 5.115884 -0.571085 1.249854 27 6 0 4.002992 -0.207994 -0.854860 28 6 0 6.321951 -0.210255 0.681428 29 6 0 5.204967 0.153664 -1.433401 30 6 0 6.373605 0.155441 -0.667373 31 6 0 7.618520 0.527043 -1.258889 32 1 0 -1.530340 -1.997882 1.019776 33 1 0 -0.309782 1.097451 1.110584 34 1 0 -1.677496 0.381429 1.984434 35 1 0 -0.088053 -2.064645 -1.668714 36 1 0 -1.750479 -2.615725 -1.401892 37 1 0 -0.402017 -3.464960 -0.634802 38 1 0 -1.000098 1.231860 -1.316843 39 1 0 -2.680053 0.024168 -2.544450 40 1 0 -5.973702 -1.208751 0.922033 41 1 0 -5.077587 -0.298344 -3.166823 42 1 0 -3.619608 1.987749 2.331486 43 1 0 3.059518 -1.180716 3.232074 44 1 0 -3.047991 4.353598 -1.033113 45 1 0 5.093736 -0.861440 2.290922 46 1 0 3.092483 -0.211857 -1.435485 47 1 0 7.227137 -0.212486 1.271162 48 1 0 5.247038 0.436355 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946630 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325648 8.661512 3.073115 4.828730 7 N 5.862490 4.479448 6.298304 2.843793 1.349808 8 N 7.011576 4.491314 5.888898 4.798318 2.184344 9 N 9.333277 12.789764 15.664037 9.440780 11.138225 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550787 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172327 6.371277 2.792280 4.991860 15 C 1.745330 4.152658 7.798572 2.983035 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235068 9.913313 4.311661 5.633635 19 C 6.509650 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788286 3.378345 5.783898 4.210955 1.340288 22 C 1.712068 5.980092 10.094280 5.038304 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055693 5.099750 6.617435 25 C 6.978955 4.982159 6.172244 4.057858 2.082776 26 C 4.700953 8.689035 12.358839 6.455208 7.721171 27 C 4.959418 8.021456 10.977117 4.825125 6.741569 28 C 6.071266 9.956271 13.448884 7.373212 8.757739 29 C 6.274979 9.377442 12.186074 5.991786 7.904571 30 C 6.752637 10.270814 13.375273 7.178705 8.844309 31 C 8.176439 11.657226 14.625898 8.403752 10.092648 32 H 2.792563 2.406218 6.044668 3.293906 4.038597 33 H 3.253357 3.868232 7.398988 2.520278 2.072735 34 H 3.180025 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936521 2.492931 5.170397 36 H 4.823346 4.006356 5.443767 3.066995 5.113609 37 H 3.908463 4.700928 7.049417 3.819856 5.900684 38 H 5.137428 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925840 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645766 2.961078 5.841411 4.859876 2.124632 43 H 2.445002 6.781906 11.049839 6.068064 6.570667 44 H 7.934114 5.977129 6.585541 4.657650 3.120195 45 H 4.433386 8.663244 12.603468 6.945420 7.931011 46 H 4.880080 7.400444 10.050728 3.911988 6.109821 47 H 6.772713 10.812568 14.442369 8.405230 9.648395 48 H 7.094058 9.852405 12.296676 6.158007 8.238375 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000052 2.252669 0.000000 9 N 7.584627 10.834689 12.916001 0.000000 10 C 3.194209 2.957284 4.400518 10.307647 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547402 2.418461 3.593634 10.365617 1.543370 13 C 4.628595 3.288605 4.147158 11.729982 1.526363 14 C 2.979504 5.373904 6.881709 10.002836 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496476 4.074240 4.236195 12.846163 2.558862 17 C 5.429854 3.619113 4.531083 12.087806 2.539147 18 C 1.374995 6.038766 7.785614 6.845786 4.380055 19 C 6.819449 4.964591 4.700315 14.132036 3.846636 20 C 6.765007 4.586850 4.969385 13.434568 3.828263 21 C 6.053843 2.197193 1.319030 12.396248 3.519276 22 C 2.308005 6.442329 7.885296 7.758006 4.737198 23 C 7.341410 5.155266 5.028914 14.374552 4.311337 24 C 2.445362 6.791880 8.700614 5.379526 5.486826 25 C 6.483729 1.320611 1.351415 11.976933 4.057462 26 C 3.731034 7.945950 9.762470 4.820352 6.766366 27 C 2.813729 6.650200 8.743843 4.823101 5.550230 28 C 4.860384 8.826925 10.732081 3.501497 7.862263 29 C 4.194768 7.676693 9.811358 3.503990 6.839513 30 C 5.050895 8.710822 10.759172 2.586587 7.899097 31 C 6.443941 9.855429 11.928204 1.159075 9.216242 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977121 2.711327 4.198532 9.386404 2.147920 34 H 3.942467 3.294437 3.912066 10.968094 2.193712 35 H 2.716932 5.306390 7.078377 9.185669 2.804510 36 H 4.009533 5.447976 6.769331 10.941963 2.747255 37 H 3.226815 6.382291 7.832657 10.061108 3.485010 38 H 3.768410 2.024624 4.126309 9.647546 1.926691 39 H 5.185100 3.571821 4.909208 11.367042 2.702149 40 H 7.561203 5.763774 5.176217 14.983002 4.705574 41 H 7.497359 5.199548 5.614900 13.827616 4.698394 42 H 6.355824 3.221359 2.146397 12.959741 3.911459 43 H 3.346880 7.271246 8.608509 7.731108 5.745605 44 H 7.216742 2.096394 2.142592 12.218584 4.891956 45 H 4.091829 8.317135 9.969849 5.620911 7.052491 46 H 2.428333 5.933416 8.088019 5.642346 4.775012 47 H 5.825006 9.759124 11.597074 3.479687 8.836926 48 H 4.821951 7.846584 10.046409 3.484270 7.171946 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371316 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366316 22 C 3.902430 4.459460 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501134 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621378 8.269686 6.568712 4.715925 27 C 5.179959 5.774601 6.983530 5.293235 4.100222 28 C 7.328224 7.754260 9.364836 7.626031 5.958056 29 C 6.537152 7.042538 8.246550 6.554569 5.481920 30 C 7.501973 7.943350 9.359974 7.624939 6.283418 31 C 8.873260 9.269070 10.655297 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749427 6.231316 5.502954 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334590 6.779737 8.538664 6.892028 4.845437 46 H 4.519082 5.192170 6.137581 4.513477 3.686331 47 H 8.268457 8.647558 10.346988 8.606371 6.854278 48 H 6.995147 7.489911 8.494179 6.867067 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190239 6.804903 4.131265 4.812840 22 C 6.620175 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705522 1.466535 9.215922 9.074609 25 C 4.521424 4.155541 7.319569 5.120151 4.788863 26 C 9.080986 9.059640 2.503940 10.442277 10.426598 27 C 8.057459 7.472847 2.471646 9.349182 8.840934 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370698 8.632015 3.747967 10.643840 9.987397 30 C 10.402826 9.856775 4.259227 11.716539 11.226896 31 C 11.743525 11.068670 5.686718 13.041327 12.426946 32 H 2.760638 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204134 4.614094 4.235903 5.206715 35 H 4.580976 3.791792 4.031489 5.600569 4.956733 36 H 3.415814 2.923453 5.315202 4.191098 3.782417 37 H 4.580930 4.559247 4.307636 5.533360 5.510790 38 H 3.956535 2.865157 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334758 4.694772 7.032588 4.001137 5.209394 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390810 4.671948 8.060206 5.861201 5.188252 45 H 9.207631 9.455107 2.734137 10.574119 10.798563 46 H 7.291311 6.512891 2.653293 8.536365 7.867822 47 H 11.198413 11.070650 4.643284 12.560332 12.448113 48 H 9.705408 8.710568 4.612886 10.921142 10.029305 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847645 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216024 8.073950 0.000000 26 C 8.889406 3.026678 11.028799 1.398222 9.189528 27 C 8.047306 3.762480 9.668259 1.398191 7.930153 28 C 9.956581 4.405712 12.120124 2.416766 10.050990 29 C 9.210113 4.942932 10.891587 2.416757 8.909751 30 C 10.106848 5.207367 12.063347 2.792942 9.928064 31 C 11.354426 6.611674 13.326129 4.220453 11.030679 32 H 4.771387 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768912 6.091358 4.607975 3.877968 34 H 2.645235 4.380468 5.192242 5.889963 4.125361 35 H 6.308974 4.833281 5.727504 4.808718 6.486181 36 H 5.978649 5.788415 4.315967 6.336010 6.422927 37 H 6.866791 4.696291 5.918206 5.337371 7.509299 38 H 3.743990 5.581994 5.059070 5.562385 3.225334 39 H 4.678737 7.179796 3.365266 7.308239 4.239181 40 H 4.578298 8.487903 2.155553 9.943323 5.812653 41 H 5.648275 9.350621 2.135559 9.735988 5.304315 42 H 1.077201 6.800820 4.889290 8.190616 3.140515 43 H 7.491638 1.076197 9.758714 2.940266 8.427009 44 H 3.124390 8.493816 5.744409 8.685441 1.076893 45 H 9.011166 2.731424 11.279799 2.155349 9.531904 46 H 7.442375 4.017646 8.758571 2.137561 7.220000 47 H 10.805586 5.067550 13.111051 3.397111 10.958415 48 H 9.558828 5.880369 11.036012 3.397147 9.038838 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363948 33 H 5.678139 4.916012 6.773046 6.146141 6.979698 34 H 6.899051 6.377849 8.126442 7.687768 8.479586 35 H 6.150587 4.565760 7.074609 5.743895 6.905397 36 H 7.639322 6.260898 8.677017 7.486571 8.615081 37 H 6.509506 5.482733 7.585335 6.720898 7.682280 38 H 6.873411 5.226616 7.725618 6.299121 7.480106 39 H 8.690667 6.897224 9.565423 7.963965 9.247128 40 H 11.112740 10.182990 12.338475 11.505081 12.523707 41 H 11.112527 9.370712 12.031885 10.437431 11.729577 42 H 9.166591 8.548575 10.314481 9.767875 10.593150 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803739 8.399777 10.562396 9.268818 10.321084 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294440 3.328527 0.000000 34 H 9.846637 2.571642 1.773962 0.000000 35 H 8.141012 3.051660 4.215746 4.674944 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980790 2.482550 4.885741 4.825137 1.768737 38 H 8.647583 4.021465 2.527252 3.475706 3.438398 39 H 10.390676 4.256082 4.486579 4.652262 3.442167 40 H 13.875082 4.513951 6.118342 4.702633 6.487325 41 H 12.865170 5.744476 6.555640 6.209521 5.500872 42 H 11.887809 4.687311 3.638432 2.544113 6.700402 43 H 6.623420 5.160312 4.587259 5.141615 5.891202 44 H 11.334371 6.845358 4.764003 5.173198 7.096412 45 H 4.572043 6.840007 5.867577 6.891171 6.631544 46 H 4.589354 5.530703 4.446589 5.899197 3.688228 47 H 2.664816 8.941154 7.651593 8.952876 8.098480 48 H 2.666825 8.004645 6.646375 8.236623 5.947174 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783617 0.000000 39 H 3.023009 4.583691 2.405782 0.000000 40 H 5.021535 6.209500 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283761 42 H 6.214799 6.991694 4.554505 5.339772 4.212592 43 H 6.831468 5.670337 6.556954 8.231807 9.323955 44 H 7.098662 8.263757 3.744278 4.600378 6.581953 45 H 7.972307 6.748443 7.384625 9.197658 11.157180 46 H 5.406846 4.841002 4.341383 5.882829 9.420583 47 H 9.670489 8.509716 8.744787 10.619196 13.242983 48 H 7.709265 7.107724 6.403257 7.938101 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447212 0.000000 44 H 5.505683 4.152652 9.280200 0.000000 45 H 11.556810 9.167437 2.264011 10.224165 0.000000 46 H 8.351949 8.005030 4.767166 7.662291 4.279379 47 H 13.080876 11.118328 4.706558 11.477677 2.452030 48 H 10.373802 10.204412 6.322577 9.286139 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337626584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939267019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3017 1911. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003399 -0.000002029 2 9 0.000000104 -0.000003733 -0.000001478 3 9 0.000000427 -0.000000411 -0.000001886 4 8 -0.000000019 0.000001482 0.000000485 5 7 -0.000000722 -0.000001902 0.000002634 6 7 0.000000319 0.000000220 -0.000001131 7 7 -0.000001046 -0.000000218 0.000003786 8 7 -0.000001358 -0.000002358 0.000004553 9 7 -0.000000127 0.000005556 0.000002198 10 6 0.000000039 -0.000000359 -0.000000300 11 6 0.000000509 -0.000000698 -0.000002075 12 6 -0.000000427 -0.000001937 0.000001139 13 6 0.000000144 -0.000000373 -0.000000759 14 6 0.000000931 0.000001024 -0.000003417 15 6 0.000000322 -0.000001090 -0.000001746 16 6 0.000000241 -0.000002044 -0.000001273 17 6 0.000000210 0.000001292 -0.000000545 18 6 0.000000251 -0.000000566 -0.000000868 19 6 0.000000235 -0.000002111 -0.000001691 20 6 0.000000369 0.000001319 -0.000000912 21 6 -0.000001091 -0.000003188 0.000003272 22 6 0.000000164 -0.000002485 -0.000001355 23 6 0.000000381 -0.000000374 -0.000001567 24 6 0.000000072 0.000000708 -0.000000250 25 6 -0.000001288 -0.000000697 0.000004930 26 6 0.000000033 0.000000076 -0.000000151 27 6 0.000000137 0.000002634 0.000000302 28 6 -0.000000033 0.000001294 0.000000526 29 6 0.000000030 0.000003883 0.000000901 30 6 -0.000000032 0.000003216 0.000001050 31 6 -0.000000136 0.000004466 0.000001668 32 1 0.000000582 -0.000001982 -0.000002819 33 1 -0.000000551 -0.000001668 0.000001669 34 1 -0.000000390 -0.000003401 0.000000547 35 1 0.000000877 0.000002312 -0.000002761 36 1 0.000001049 0.000001343 -0.000003690 37 1 0.000001264 0.000000753 -0.000004751 38 1 -0.000000336 0.000001458 0.000001790 39 1 0.000000195 0.000002600 -0.000000060 40 1 0.000000286 -0.000003442 -0.000002129 41 1 0.000000389 0.000002619 -0.000000764 42 1 -0.000001018 -0.000004601 0.000002631 43 1 0.000000052 -0.000003442 -0.000001187 44 1 -0.000001489 0.000000335 0.000005978 45 1 0.000000039 -0.000001397 -0.000000531 46 1 0.000000193 0.000003129 0.000000171 47 1 -0.000000098 0.000000799 0.000000588 48 1 0.000000060 0.000005359 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 4.18D-11 DEPred=-2.70D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 1 Eigenvalues --- 0.00159 0.00241 0.00370 0.00424 0.00601 Eigenvalues --- 0.00791 0.00917 0.01115 0.01553 0.01587 Eigenvalues --- 0.01856 0.01892 0.01960 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02207 0.02227 0.02237 Eigenvalues --- 0.02247 0.02248 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02319 0.02332 0.02479 Eigenvalues --- 0.02557 0.02666 0.03226 0.03363 0.04131 Eigenvalues --- 0.04863 0.05057 0.05141 0.05523 0.05665 Eigenvalues --- 0.05785 0.05902 0.06171 0.06710 0.07273 Eigenvalues --- 0.07545 0.07930 0.08456 0.09315 0.12736 Eigenvalues --- 0.14743 0.15511 0.15790 0.15982 0.15998 Eigenvalues --- 0.16000 0.16004 0.16012 0.16022 0.16032 Eigenvalues --- 0.16062 0.16168 0.16247 0.17000 0.17703 Eigenvalues --- 0.18263 0.19099 0.21626 0.22000 0.22276 Eigenvalues --- 0.22476 0.23025 0.23269 0.23917 0.24101 Eigenvalues --- 0.24630 0.24750 0.24895 0.25008 0.25169 Eigenvalues --- 0.25335 0.25758 0.26612 0.26812 0.27775 Eigenvalues --- 0.28728 0.29839 0.30182 0.31410 0.32198 Eigenvalues --- 0.33250 0.33481 0.33977 0.34822 0.34962 Eigenvalues --- 0.35006 0.35042 0.35346 0.35401 0.35915 Eigenvalues --- 0.35934 0.35972 0.36035 0.36068 0.36124 Eigenvalues --- 0.36226 0.36314 0.36550 0.36593 0.36849 Eigenvalues --- 0.37773 0.40150 0.41633 0.42821 0.42952 Eigenvalues --- 0.43941 0.44449 0.45232 0.46227 0.47041 Eigenvalues --- 0.47264 0.47723 0.47936 0.48160 0.48426 Eigenvalues --- 0.49200 0.49549 0.50303 0.52774 0.54071 Eigenvalues --- 0.54393 0.54810 0.56591 0.58265 0.61024 Eigenvalues --- 0.66568 0.67914 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.84114701D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58787832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 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2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 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0.00000 0.00000 0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03078 0.00000 0.00000 0.00002 0.00002 -3.03075 D90 0.11121 0.00000 0.00000 0.00002 0.00002 0.11123 D91 0.11731 0.00000 0.00000 0.00003 0.00003 0.11734 D92 -3.02389 0.00000 0.00000 0.00003 0.00003 -3.02387 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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=-2.369160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605476 2 9 0 -3.552193 -0.914070 1.745989 3 9 0 -6.931274 -0.946161 -1.482581 4 8 0 -0.781811 0.289159 -1.229433 5 7 0 -2.155317 1.985559 0.792022 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943804 2.720312 -0.320355 8 7 0 -3.759595 3.467983 0.783461 9 7 0 8.629789 0.828600 -1.738311 10 6 0 -1.498918 -0.196728 -0.124173 11 6 0 -0.868847 -1.561538 0.269909 12 6 0 -1.356856 0.807934 1.038782 13 6 0 -2.968061 -0.400399 -0.484618 14 6 0 -0.773312 -2.487961 -0.938974 15 6 0 0.484337 -1.383580 0.891254 16 6 0 -3.928508 -0.752141 0.455812 17 6 0 -3.410412 -0.241558 -1.794936 18 6 0 2.646537 -0.947041 1.074619 19 6 0 -5.262378 -0.941245 0.156319 20 6 0 -4.740101 -0.422370 -2.148876 21 6 0 -3.247921 2.435176 1.424819 22 6 0 2.385731 -1.203377 2.393209 23 6 0 -5.644075 -0.769086 -1.162300 24 6 0 3.940028 -0.573323 0.493292 25 6 0 -2.930766 3.596649 -0.276166 26 6 0 5.115887 -0.571113 1.249847 27 6 0 4.002983 -0.207963 -0.854851 28 6 0 6.321953 -0.210278 0.681422 29 6 0 5.204956 0.153700 -1.433391 30 6 0 6.373600 0.155450 -0.667371 31 6 0 7.618513 0.527057 -1.258887 32 1 0 -1.530342 -1.997881 1.019782 33 1 0 -0.309778 1.097450 1.110578 34 1 0 -1.677492 0.381434 1.984432 35 1 0 -0.088056 -2.064656 -1.668708 36 1 0 -1.750482 -2.615733 -1.401884 37 1 0 -0.402022 -3.464967 -0.634790 38 1 0 -1.000096 1.231851 -1.316850 39 1 0 -2.680051 0.024153 -2.544452 40 1 0 -5.973704 -1.208738 0.922037 41 1 0 -5.077585 -0.298358 -3.166824 42 1 0 -3.619602 1.987758 2.331479 43 1 0 3.059519 -1.180720 3.232075 44 1 0 -3.047982 4.353595 -1.033128 45 1 0 5.093745 -0.861495 2.290908 46 1 0 3.092469 -0.211807 -1.435468 47 1 0 7.227143 -0.212531 1.271149 48 1 0 5.247022 0.436416 -2.475345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534381 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661510 3.073112 4.828725 7 N 5.862496 4.479445 6.298305 2.843793 1.349808 8 N 7.011582 4.491310 5.888901 4.798319 2.184344 9 N 9.333277 12.789758 15.664031 9.440771 11.138207 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340579 2.383418 3.809134 12 C 3.550793 2.878357 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172330 6.371276 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983035 4.281205 16 C 5.202575 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235068 9.913312 4.311660 5.633632 19 C 6.509653 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788291 3.378340 5.783900 4.210955 1.340288 22 C 1.712068 5.980094 10.094281 5.038305 5.775313 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603863 11.055691 5.099747 6.617428 25 C 6.978961 4.982155 6.172246 4.057859 2.082776 26 C 4.700954 8.689038 12.358840 6.455210 7.721178 27 C 4.959417 8.021448 10.977111 4.825111 6.741542 28 C 6.071266 9.956273 13.448883 7.373212 8.757742 29 C 6.274978 9.377433 12.186066 5.991772 7.904543 30 C 6.752637 10.270810 13.375268 7.178698 8.844295 31 C 8.176438 11.657221 14.625892 8.403744 10.092632 32 H 2.792563 2.406222 6.044667 3.293906 4.038597 33 H 3.253364 3.868231 7.398989 2.520278 2.072735 34 H 3.180031 2.291220 6.433110 3.337617 2.055085 35 H 4.377382 4.998425 6.936521 2.492931 5.170397 36 H 4.823344 4.006360 5.443766 3.066995 5.113609 37 H 3.908459 4.700932 7.049417 3.819856 5.900684 38 H 5.137433 4.527600 6.320608 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905702 40 H 6.925843 2.574770 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586984 4.748930 5.424793 42 H 5.645771 2.961072 5.841413 4.859875 2.124632 43 H 2.445003 6.781909 11.049840 6.068065 6.570670 44 H 7.934121 5.977125 6.585543 4.657651 3.120195 45 H 4.433387 8.663252 12.603470 6.945427 7.931032 46 H 4.880079 7.400431 10.050718 3.911964 6.109778 47 H 6.772713 10.812572 14.442369 8.405233 9.648406 48 H 7.094057 9.852393 12.296666 6.157987 8.238335 6 7 8 9 10 6 N 0.000000 7 N 5.178785 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584627 10.834669 12.915979 0.000000 10 C 3.194206 2.957285 4.400518 10.307640 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547397 2.418461 3.593634 10.365604 1.543370 13 C 4.628593 3.288605 4.147159 11.729975 1.526363 14 C 2.979506 5.373904 6.881710 10.002841 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524482 16 C 5.496475 4.074238 4.236193 12.846157 2.558862 17 C 5.429851 3.619116 4.531088 12.087799 2.539147 18 C 1.374995 6.038764 7.785611 6.845785 4.380054 19 C 6.819448 4.964589 4.700314 14.132030 3.846636 20 C 6.765005 4.586852 4.969390 13.434561 3.828263 21 C 6.053838 2.197193 1.319030 12.396228 3.519276 22 C 2.308005 6.442332 7.885298 7.758006 4.737199 23 C 7.341408 5.155267 5.028917 14.374546 4.311337 24 C 2.445362 6.791873 8.700606 5.379526 5.486822 25 C 6.483725 1.320611 1.351415 11.976911 4.057462 26 C 3.731033 7.945959 9.762479 4.820352 6.766368 27 C 2.813730 6.650170 8.743813 4.823101 5.550219 28 C 4.860383 8.826928 10.732084 3.501497 7.862263 29 C 4.194769 7.676661 9.811325 3.503990 6.839502 30 C 5.050894 8.710807 10.759156 2.586587 7.899091 31 C 6.443941 9.855411 11.928184 1.159075 9.216235 32 H 3.318408 4.922222 5.907714 10.900658 2.133958 33 H 2.977116 2.711327 4.198532 9.386389 2.147920 34 H 3.942463 3.294437 3.912067 10.968082 2.193712 35 H 2.716933 5.306391 7.078377 9.185673 2.804510 36 H 4.009534 5.447977 6.769332 10.941967 2.747256 37 H 3.226819 6.382291 7.832658 10.061117 3.485010 38 H 3.768407 2.024625 4.126309 9.647534 1.926691 39 H 5.185097 3.571826 4.909214 11.367034 2.702149 40 H 7.561203 5.763772 5.176215 14.982997 4.705574 41 H 7.497356 5.199552 5.614906 13.827609 4.698394 42 H 6.355819 3.221359 2.146398 12.959723 3.911458 43 H 3.346879 7.271249 8.608512 7.731107 5.745607 44 H 7.216737 2.096394 2.142592 12.218560 4.891956 45 H 4.091827 8.317159 9.969874 5.620911 7.052498 46 H 2.428335 5.933368 8.087972 5.642346 4.774993 47 H 5.825005 9.759136 11.597088 3.479686 8.836929 48 H 4.821952 7.846537 10.046361 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861834 4.479010 17 C 3.530649 3.653557 1.392063 3.568374 4.867124 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872752 5.810381 20 C 4.704767 4.808446 2.431123 4.633135 6.120544 21 C 4.792445 2.524494 3.429979 5.995705 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169984 6.492466 24 C 4.914443 5.501128 6.979105 5.285149 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144775 6.621384 8.269688 6.568707 4.715925 27 C 5.179959 5.774579 6.983521 5.293246 4.100222 28 C 7.328223 7.754261 9.364836 7.626028 5.958055 29 C 6.537153 7.042517 8.246540 6.554579 5.481920 30 C 7.501972 7.943340 9.359968 7.624942 6.283418 31 C 8.873259 9.269057 10.655291 8.922747 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703445 3.899323 2.122760 3.538916 4.878435 40 H 5.158420 5.039432 3.415549 5.669554 6.460481 41 H 5.578551 5.723183 3.413903 5.318311 6.969984 42 H 4.941075 2.860607 3.749427 6.231315 5.502952 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334587 6.779754 8.538669 6.892016 4.845435 46 H 4.519083 5.192136 6.137566 4.513496 3.686332 47 H 8.268456 8.647565 10.346990 8.606364 6.854277 48 H 6.995148 7.489881 8.494166 6.867083 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190243 6.804900 4.131264 4.812844 22 C 6.620177 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870657 7.705519 1.466535 9.215920 9.074606 25 C 4.521422 4.155546 7.319566 5.120150 4.788867 26 C 9.080988 9.059640 2.503940 10.442279 10.426597 27 C 8.057451 7.472838 2.471646 9.349175 8.840926 28 C 10.267252 10.042522 3.769098 11.619241 11.420358 29 C 9.370689 8.632005 3.747967 10.643832 9.987389 30 C 10.402822 9.856770 4.259227 11.716535 11.226891 31 C 11.743519 11.068663 5.686718 13.041322 12.426939 32 H 2.760640 3.813394 4.307388 3.973681 4.777570 33 H 4.116420 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614091 4.235904 5.206717 35 H 4.580977 3.791790 4.031489 5.600570 4.956731 36 H 3.415816 2.923450 5.315202 4.191100 3.782414 37 H 4.580932 4.559245 4.307637 5.533361 5.510788 38 H 3.956534 2.865157 4.874897 5.005959 4.173290 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694775 7.032585 4.001136 5.209397 43 H 7.531524 8.246992 2.209022 8.875336 9.505988 44 H 5.390809 4.671953 8.060204 5.861200 5.188256 45 H 9.207637 9.455111 2.734136 10.574124 10.798566 46 H 7.291298 6.512877 2.653293 8.536354 7.867810 47 H 11.198416 11.070650 4.643283 12.560335 12.448113 48 H 9.705396 8.710555 4.612886 10.921130 10.029293 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764665 8.792499 0.000000 24 C 7.847638 2.534264 9.728018 0.000000 25 C 2.083977 7.644014 5.216026 8.073942 0.000000 26 C 8.889414 3.026679 11.028799 1.398222 9.189537 27 C 8.047278 3.762479 9.668252 1.398191 7.930121 28 C 9.956583 4.405713 12.120123 2.416766 10.050993 29 C 9.210083 4.942931 10.891579 2.416757 8.909717 30 C 10.106833 5.207366 12.063342 2.792941 9.928047 31 C 11.354408 6.611673 13.326123 4.220453 11.030658 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768915 6.091359 4.607968 3.877968 34 H 2.645235 4.380469 5.192243 5.889957 4.125361 35 H 6.308974 4.833280 5.727503 4.808719 6.486182 36 H 5.978649 5.788414 4.315966 6.336011 6.422928 37 H 6.866791 4.696289 5.918206 5.337375 7.509299 38 H 3.743990 5.581998 5.059069 5.562381 3.225334 39 H 4.678741 7.179796 3.365265 7.308235 4.239187 40 H 4.578296 8.487905 2.155553 9.943322 5.812651 41 H 5.648280 9.350621 2.135559 9.735984 5.304321 42 H 1.077201 6.800822 4.889291 8.190609 3.140515 43 H 7.491641 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493819 5.744410 8.685434 1.076893 45 H 9.011189 2.731426 11.279802 2.155349 9.531930 46 H 7.442332 4.017644 8.758560 2.137561 7.219950 47 H 10.805598 5.067551 13.111052 3.397110 10.958429 48 H 9.558786 5.880368 11.036000 3.397147 9.038788 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678146 4.915986 6.773048 6.146115 6.979685 34 H 6.899055 6.377830 8.126443 7.687748 8.479576 35 H 6.150581 4.565771 7.074605 5.743906 6.905399 36 H 7.639317 6.260907 8.677014 7.486580 8.615084 37 H 6.509498 5.482751 7.585331 6.720916 7.682287 38 H 6.873417 5.226595 7.725621 6.299100 7.480097 39 H 8.690667 6.897214 9.565421 7.963954 9.247122 40 H 11.112743 10.182983 12.338476 11.505074 12.523703 41 H 11.112526 9.370704 12.031883 10.437423 11.729571 42 H 9.166598 8.548549 10.314483 9.767848 10.593137 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803748 8.399744 10.562400 9.268782 10.321066 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294426 3.328528 0.000000 34 H 9.846626 2.571642 1.773962 0.000000 35 H 8.141016 3.051660 4.215745 4.674943 0.000000 36 H 9.883099 2.508917 4.709120 4.522772 1.771593 37 H 8.980798 2.482550 4.885741 4.825137 1.768737 38 H 8.647572 4.021465 2.527253 3.475706 3.438398 39 H 10.390669 4.256080 4.486580 4.652264 3.442163 40 H 13.875077 4.513952 6.118342 4.702634 6.487327 41 H 12.865163 5.744473 6.555641 6.209523 5.500869 42 H 11.887792 4.687310 3.638432 2.544113 6.700401 43 H 6.623418 5.160312 4.587262 5.141616 5.891201 44 H 11.334349 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840004 5.867597 6.891186 6.631532 46 H 4.589354 5.530705 4.446548 5.899168 3.688250 47 H 2.664816 8.941153 7.651602 8.952882 8.098473 48 H 2.666825 8.004647 6.646340 8.236597 5.947191 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023005 4.583686 2.405782 0.000000 40 H 5.021538 6.209502 5.975439 4.938088 0.000000 41 H 4.422086 6.188658 4.731793 2.497905 4.283761 42 H 6.214799 6.991694 4.554505 5.339775 4.212589 43 H 6.831467 5.670334 6.556958 8.231807 9.323957 44 H 7.098663 8.263758 3.744279 4.600385 6.581950 45 H 7.972296 6.748424 7.384640 9.197661 11.157186 46 H 5.406863 4.841033 4.341348 5.882814 9.420573 47 H 9.670483 8.509706 8.744795 10.619196 13.242986 48 H 7.709279 7.107751 6.403226 7.938086 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130528 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505690 4.152652 9.280204 0.000000 45 H 11.556812 9.167459 2.264017 10.224191 0.000000 46 H 8.351938 8.004991 4.767163 7.662239 4.279378 47 H 13.080875 11.118339 4.706561 11.477691 2.452031 48 H 10.373791 10.204374 6.322574 9.286085 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340251576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941892003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003410 -0.000001954 2 9 0.000000115 -0.000003724 -0.000001529 3 9 0.000000481 -0.000000397 -0.000001883 4 8 -0.000000036 0.000001392 0.000000486 5 7 -0.000000971 -0.000001876 0.000002857 6 7 0.000000257 0.000000191 -0.000001196 7 7 -0.000000866 -0.000000274 0.000003746 8 7 -0.000001371 -0.000002612 0.000004761 9 7 -0.000000190 0.000005504 0.000002215 10 6 0.000000051 -0.000000354 -0.000000266 11 6 0.000000469 -0.000000684 -0.000002128 12 6 -0.000000460 -0.000001969 0.000001123 13 6 0.000000140 -0.000000406 -0.000000605 14 6 0.000000964 0.000001037 -0.000003429 15 6 0.000000452 -0.000001041 -0.000001792 16 6 0.000000129 -0.000002061 -0.000001339 17 6 0.000000238 0.000001311 -0.000000540 18 6 0.000000121 -0.000000571 -0.000000945 19 6 0.000000338 -0.000002098 -0.000001728 20 6 0.000000297 0.000001317 -0.000000939 21 6 -0.000001047 -0.000003132 0.000003188 22 6 0.000000105 -0.000002520 -0.000001200 23 6 0.000000322 -0.000000421 -0.000001406 24 6 0.000000164 0.000000731 -0.000000237 25 6 -0.000001327 -0.000000605 0.000004884 26 6 0.000000077 0.000000089 -0.000000090 27 6 0.000000123 0.000002633 0.000000208 28 6 -0.000000042 0.000001331 0.000000477 29 6 0.000000116 0.000003864 0.000000919 30 6 -0.000000010 0.000003227 0.000000992 31 6 -0.000000132 0.000004501 0.000001696 32 1 0.000000573 -0.000001979 -0.000002805 33 1 -0.000000539 -0.000001669 0.000001660 34 1 -0.000000369 -0.000003377 0.000000495 35 1 0.000000866 0.000002304 -0.000002743 36 1 0.000001037 0.000001338 -0.000003695 37 1 0.000001266 0.000000744 -0.000004748 38 1 -0.000000334 0.000001534 0.000001784 39 1 0.000000235 0.000002622 -0.000000111 40 1 0.000000324 -0.000003432 -0.000002178 41 1 0.000000386 0.000002631 -0.000000809 42 1 -0.000000949 -0.000004508 0.000002497 43 1 0.000000056 -0.000003446 -0.000001179 44 1 -0.000001497 0.000000388 0.000005919 45 1 0.000000029 -0.000001372 -0.000000529 46 1 0.000000174 0.000003106 0.000000174 47 1 -0.000000100 0.000000811 0.000000605 48 1 0.000000050 0.000005333 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -3.59D-11 DEPred=-2.37D-12 R= 1.52D+01 Trust test= 1.52D+01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 1 Eigenvalues --- 0.00135 0.00226 0.00373 0.00445 0.00612 Eigenvalues --- 0.00839 0.00969 0.01109 0.01546 0.01583 Eigenvalues --- 0.01859 0.01910 0.01963 0.02118 0.02123 Eigenvalues --- 0.02180 0.02185 0.02206 0.02227 0.02236 Eigenvalues --- 0.02247 0.02250 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02323 0.02333 0.02471 Eigenvalues --- 0.02556 0.02669 0.03220 0.03441 0.04144 Eigenvalues --- 0.04871 0.05157 0.05261 0.05528 0.05669 Eigenvalues --- 0.05787 0.06000 0.06201 0.06718 0.07292 Eigenvalues --- 0.07634 0.07945 0.08447 0.09346 0.12769 Eigenvalues --- 0.14753 0.15520 0.15787 0.15980 0.15999 Eigenvalues --- 0.16000 0.16004 0.16010 0.16021 0.16030 Eigenvalues --- 0.16050 0.16177 0.16190 0.17008 0.17706 Eigenvalues --- 0.18252 0.19213 0.21491 0.21979 0.22277 Eigenvalues --- 0.22506 0.23060 0.23262 0.23912 0.24073 Eigenvalues --- 0.24638 0.24739 0.24908 0.25008 0.25170 Eigenvalues --- 0.25347 0.25781 0.26614 0.26899 0.27865 Eigenvalues --- 0.28793 0.29817 0.30183 0.31461 0.32170 Eigenvalues --- 0.33254 0.33470 0.34229 0.34818 0.34966 Eigenvalues --- 0.35012 0.35037 0.35337 0.35400 0.35916 Eigenvalues --- 0.35934 0.35969 0.36032 0.36069 0.36123 Eigenvalues --- 0.36215 0.36319 0.36566 0.36604 0.36899 Eigenvalues --- 0.37726 0.40154 0.41687 0.42846 0.42953 Eigenvalues --- 0.43809 0.44520 0.45237 0.46228 0.47001 Eigenvalues --- 0.47261 0.47688 0.47859 0.48158 0.48389 Eigenvalues --- 0.49152 0.49596 0.50303 0.52660 0.54125 Eigenvalues --- 0.54214 0.54801 0.56505 0.58263 0.60979 Eigenvalues --- 0.66564 0.67558 1.29012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.82339930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34817362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00002 0.00002 -0.79134 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33326 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 0.00000 0.00000 0.00000 0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98760 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94356 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89290 D39 1.28855 0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00003 -0.00003 1.85590 D64 -1.27465 -0.00000 0.00000 -0.00003 -0.00003 -1.27468 D65 -2.26967 -0.00000 0.00000 -0.00003 -0.00003 -2.26970 D66 0.88293 -0.00000 0.00000 -0.00003 -0.00003 0.88290 D67 -0.17565 -0.00000 0.00000 -0.00003 -0.00003 -0.17568 D68 2.97695 -0.00000 0.00000 -0.00003 -0.00003 2.97693 D69 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13676 D78 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03075 -0.00000 0.00000 -0.00007 -0.00007 -3.03082 D90 0.11123 -0.00000 0.00000 -0.00007 -0.00007 0.11116 D91 0.11734 -0.00000 0.00000 -0.00007 -0.00007 0.11726 D92 -3.02387 -0.00000 0.00000 -0.00007 -0.00007 -3.02394 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.003878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597292 2.605475 2 9 0 -3.552198 -0.914122 1.745974 3 9 0 -6.931264 -0.946177 -1.482615 4 8 0 -0.781813 0.289201 -1.229408 5 7 0 -2.155353 1.985556 0.792058 6 7 0 1.555553 -1.055257 0.244775 7 7 0 -1.943827 2.720335 -0.320300 8 7 0 -3.759648 3.467961 0.783496 9 7 0 8.629823 0.828501 -1.738339 10 6 0 -1.498923 -0.196710 -0.124161 11 6 0 -0.868839 -1.561520 0.269904 12 6 0 -1.356883 0.807935 1.038809 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487927 -0.938991 15 6 0 0.484345 -1.383557 0.891248 16 6 0 -3.928509 -0.752168 0.455798 17 6 0 -3.410408 -0.241523 -1.794935 18 6 0 2.646545 -0.947020 1.074613 19 6 0 -5.262375 -0.941281 0.156294 20 6 0 -4.740093 -0.422343 -2.148886 21 6 0 -3.247974 2.435147 1.424843 22 6 0 2.385734 -1.203337 2.393207 23 6 0 -5.644067 -0.769095 -1.162322 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930800 3.596659 -0.276113 26 6 0 5.115884 -0.571029 1.249861 27 6 0 4.003016 -0.208065 -0.854887 28 6 0 6.321955 -0.210218 0.681432 29 6 0 5.204995 0.153573 -1.433432 30 6 0 6.373624 0.155402 -0.667389 31 6 0 7.618542 0.526983 -1.258911 32 1 0 -1.530328 -1.997878 1.019773 33 1 0 -0.309808 1.097462 1.110621 34 1 0 -1.677525 0.381419 1.984450 35 1 0 -0.088051 -2.064606 -1.668723 36 1 0 -1.750470 -2.615703 -1.401898 37 1 0 -0.401997 -3.464932 -0.634821 38 1 0 -1.000097 1.231895 -1.316806 39 1 0 -2.680046 0.024215 -2.544441 40 1 0 -5.973700 -1.208803 0.922003 41 1 0 -5.077575 -0.298309 -3.166832 42 1 0 -3.619667 1.987707 2.331486 43 1 0 3.059521 -1.180676 3.232073 44 1 0 -3.048011 4.353619 -1.033062 45 1 0 5.093726 -0.861321 2.290947 46 1 0 3.092515 -0.211968 -1.435523 47 1 0 7.227133 -0.212407 1.271178 48 1 0 5.247076 0.436206 -2.475407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946608 3.356973 6.048018 2.974988 0.000000 6 N 2.557928 5.325659 8.661514 3.073119 4.828756 7 N 5.862461 4.479467 6.298318 2.843794 1.349808 8 N 7.011558 4.491330 5.888889 4.798312 2.184344 9 N 9.333279 12.789794 15.664045 9.440803 11.138299 10 C 3.794054 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550766 2.878363 6.364606 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172311 6.371267 2.792284 4.991858 15 C 1.745331 4.152662 7.798575 2.983028 4.281211 16 C 5.202570 1.353659 3.579332 3.718341 3.279069 17 C 6.194440 3.607011 3.604234 2.740621 3.636974 18 C 2.535220 6.235081 9.913316 4.311658 5.633655 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596521 21 C 5.788271 3.378355 5.783882 4.210948 1.340287 22 C 1.712068 5.980100 10.094284 5.038289 5.775309 23 C 7.453292 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603882 11.055697 5.099755 6.617472 25 C 6.978930 4.982179 6.172253 4.057856 2.082777 26 C 4.700953 8.689045 12.358840 6.455200 7.721179 27 C 4.959420 8.021487 10.977127 4.825156 6.741654 28 C 6.071266 9.956286 13.448886 7.373211 8.757763 29 C 6.274981 9.377475 12.186084 5.991819 7.904663 30 C 6.752639 10.270840 13.375279 7.178722 8.844371 31 C 8.176440 11.657254 14.625905 8.403772 10.092717 32 H 2.792564 2.406211 6.044677 3.293907 4.038596 33 H 3.253324 3.868234 7.398986 2.520280 2.072735 34 H 3.180014 2.291222 6.433103 3.337617 2.055085 35 H 4.377394 4.998408 6.936503 2.492932 5.170395 36 H 4.823354 4.006332 5.443754 3.067004 5.113605 37 H 3.908483 4.700913 7.049412 3.819857 5.900683 38 H 5.137398 4.527608 6.320620 0.971575 2.519906 39 H 6.387571 4.477586 4.487982 2.324396 3.905686 40 H 6.925844 2.574769 2.601554 5.816208 4.980019 41 H 8.292877 5.180893 2.586983 4.748931 5.424779 42 H 5.645760 2.961078 5.841379 4.859867 2.124632 43 H 2.445002 6.781916 11.049844 6.068048 6.570663 44 H 7.934087 5.977151 6.585559 4.657650 3.120196 45 H 4.433385 8.663244 12.603466 6.945399 7.930985 46 H 4.880084 7.400483 10.050742 3.912042 6.109938 47 H 6.772712 10.812577 14.442368 8.405222 9.648401 48 H 7.094061 9.852445 12.296690 6.158054 8.238493 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584628 10.834756 12.916091 0.000000 10 C 3.194220 2.957290 4.400515 10.307674 0.000000 11 C 2.476815 4.454012 5.823764 9.998491 1.554026 12 C 3.547430 2.418461 3.593634 10.365678 1.543369 13 C 4.628602 3.288616 4.147153 11.730002 1.526363 14 C 2.979496 5.373909 6.881703 10.002818 2.537745 15 C 1.293521 4.919938 6.446729 8.840631 2.524482 16 C 5.496484 4.074257 4.236200 12.846185 2.558862 17 C 5.429857 3.619118 4.531065 12.087817 2.539147 18 C 1.374995 6.038774 7.785636 6.845786 4.380061 19 C 6.819455 4.964609 4.700317 14.132054 3.846636 20 C 6.765009 4.586856 4.969365 13.434576 3.828263 21 C 6.053871 2.197193 1.319030 12.396334 3.519271 22 C 2.308005 6.442315 7.885297 7.758008 4.737193 23 C 7.341413 5.155279 5.028905 14.374563 4.311337 24 C 2.445362 6.791905 8.700654 5.379527 5.486838 25 C 6.483750 1.320611 1.351415 11.977012 4.057464 26 C 3.731037 7.945943 9.762480 4.820352 6.766368 27 C 2.813728 6.650282 8.743936 4.823101 5.550263 28 C 4.860385 8.826934 10.732108 3.501497 7.862270 29 C 4.194768 7.676782 9.811461 3.503990 6.839548 30 C 5.050895 8.710875 10.759243 2.586587 7.899119 31 C 6.443942 9.855490 11.928286 1.159075 9.216266 32 H 3.318407 4.922226 5.907714 10.900655 2.133958 33 H 2.977156 2.711322 4.198532 9.386476 2.147921 34 H 3.942499 3.294437 3.912067 10.968157 2.193712 35 H 2.716927 5.306393 7.078368 9.185654 2.804508 36 H 4.009528 5.447985 6.769321 10.941948 2.747256 37 H 3.226798 6.382295 7.832653 10.061068 3.485010 38 H 3.768414 2.024624 4.126304 9.647579 1.926692 39 H 5.185102 3.571818 4.909184 11.367050 2.702150 40 H 7.561208 5.763794 5.176227 14.983021 4.705573 41 H 7.497360 5.199551 5.614874 13.827619 4.698395 42 H 6.355855 3.221359 2.146397 12.959832 3.911449 43 H 3.346879 7.271227 8.608509 7.731110 5.745600 44 H 7.216759 2.096394 2.142592 12.218662 4.891960 45 H 4.091833 8.317093 9.969821 5.620910 7.052481 46 H 2.428330 5.933537 8.088143 5.642345 4.775061 47 H 5.825008 9.759113 11.597082 3.479687 8.836927 48 H 4.821949 7.846708 10.046545 3.484271 7.171991 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170360 3.063835 1.389456 3.861819 4.479012 17 C 3.530655 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371337 5.852677 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872737 5.810383 20 C 4.704772 4.808440 2.431123 4.633135 6.120547 21 C 4.792443 2.524493 3.429968 5.995697 5.366324 22 C 3.902430 4.459461 6.131047 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169975 6.492469 24 C 4.914444 5.501169 6.979117 5.285139 3.571651 25 C 5.581812 3.461678 4.002659 6.489715 6.150487 26 C 6.144779 6.621389 8.269687 6.568718 4.715927 27 C 5.179958 5.774674 6.983553 5.293206 4.100221 28 C 7.328226 7.754283 9.364841 7.626031 5.958057 29 C 6.537152 7.042614 8.246574 6.554540 5.481920 30 C 7.501974 7.943403 9.359990 7.624924 6.283419 31 C 8.873261 9.269127 10.655315 8.922726 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714526 1.085801 2.893616 4.194911 2.997318 35 H 2.149651 4.146342 3.530747 1.086864 2.710150 36 H 2.164139 4.222945 2.689151 1.088794 3.430903 37 H 2.158576 4.687242 3.999832 1.088543 2.728848 38 H 3.215283 2.419910 2.688826 3.745831 3.730906 39 H 3.703453 3.899315 2.122760 3.538928 4.878437 40 H 5.158415 5.039432 3.415548 5.669535 6.460482 41 H 5.578558 5.723176 3.413903 5.318316 6.969987 42 H 4.941071 2.860606 3.749407 6.231302 5.502965 43 H 4.934724 5.316917 7.124212 5.813535 3.485995 44 H 6.437032 4.441221 4.786210 7.210403 7.006832 45 H 6.334594 6.779721 8.538656 6.892049 4.845440 46 H 4.519081 5.192269 6.137615 4.513429 3.686330 47 H 8.268460 8.647568 10.346988 8.606379 6.854279 48 H 6.995146 7.490005 8.494212 6.867026 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190218 6.804930 4.131259 4.812816 22 C 6.620179 7.215323 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870671 7.705525 1.466535 9.215932 9.074611 25 C 4.521439 4.155537 7.319581 5.120168 4.788861 26 C 9.080991 9.059637 2.503940 10.442282 10.426595 27 C 8.057483 7.472862 2.471647 9.349201 8.840945 28 C 10.267260 10.042523 3.769099 11.619248 11.420359 29 C 9.370723 8.632031 3.747968 10.643861 9.987409 30 C 10.402845 9.856784 4.259228 11.716554 11.226902 31 C 11.743545 11.068680 5.686719 13.041344 12.426952 32 H 2.760640 3.813406 4.307387 3.973684 4.777583 33 H 4.116421 4.455206 3.594611 5.440141 5.706278 34 H 2.947665 4.204129 4.614124 4.235899 5.206709 35 H 4.580960 3.791783 4.031489 5.600551 4.956721 36 H 3.415794 2.923458 5.315200 4.191077 3.782416 37 H 4.580920 4.559251 4.307627 5.533350 5.510792 38 H 3.956543 2.865165 4.874890 5.005970 4.173300 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401568 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334742 4.694743 7.032622 4.001115 5.209359 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390830 4.671950 8.060214 5.861224 5.188257 45 H 9.207628 9.455099 2.734137 10.574118 10.798556 46 H 7.291343 6.512914 2.653295 8.536390 7.867839 47 H 11.198417 11.070645 4.643283 12.560336 12.448109 48 H 9.705440 8.710591 4.612886 10.921167 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764646 8.792500 0.000000 24 C 7.847689 2.534265 9.728025 0.000000 25 C 2.083977 7.644002 5.216032 8.073980 0.000000 26 C 8.889423 3.026677 11.028800 1.398222 9.189524 27 C 8.047397 3.762483 9.668272 1.398191 7.930240 28 C 9.956614 4.405711 12.120126 2.416767 10.051004 29 C 9.210212 4.942934 10.891601 2.416757 8.909848 30 C 10.106919 5.207368 12.063356 2.792942 9.928124 31 C 11.354506 6.611675 13.326138 4.220454 11.030749 32 H 4.771384 4.225300 4.816046 5.677278 5.910963 33 H 3.243602 3.768906 6.091356 4.608018 3.877966 34 H 2.645235 4.380480 5.192236 5.890004 4.125362 35 H 6.308965 4.833287 5.727487 4.808713 6.486178 36 H 5.978635 5.788418 4.315954 6.336004 6.422929 37 H 6.866785 4.696297 5.918201 5.337351 7.509300 38 H 3.743983 5.581971 5.059080 5.562389 3.225332 39 H 4.678712 7.179789 3.365266 7.308239 4.239168 40 H 4.578297 8.487910 2.155554 9.943334 5.812674 41 H 5.648247 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800839 4.889258 8.190667 3.140515 43 H 7.491646 1.076197 9.758717 2.940267 8.426996 44 H 3.124390 8.493802 5.744425 8.685466 1.076893 45 H 9.011149 2.731420 11.279796 2.155350 9.531863 46 H 7.442493 4.017651 8.758590 2.137561 7.220124 47 H 10.805602 5.067547 13.111050 3.397111 10.958408 48 H 9.558954 5.880372 11.036030 3.397147 9.038973 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110293 8.060307 7.484086 8.363946 33 H 5.678150 4.916103 6.773073 6.146234 6.979761 34 H 6.899071 6.377920 8.126473 7.687842 8.479642 35 H 6.150597 4.565731 7.074613 5.743867 6.905385 36 H 7.639329 6.260874 8.677019 7.486546 8.615070 37 H 6.509510 5.482677 7.585328 6.720842 7.682247 38 H 6.873393 5.226661 7.725612 6.299170 7.480129 39 H 8.690660 6.897236 9.565419 7.963978 9.247133 40 H 11.112746 10.183009 12.338484 11.505102 12.523723 41 H 11.112523 9.370718 12.031881 10.437438 11.729578 42 H 9.166619 8.548666 10.314524 9.767974 10.593227 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803728 8.399863 10.562403 9.268916 10.321141 45 H 1.081027 3.393032 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294509 3.328521 0.000000 34 H 9.846697 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215756 4.674948 0.000000 36 H 9.883082 2.508916 4.709124 4.522766 1.771593 37 H 8.980753 2.482551 4.885745 4.825140 1.768737 38 H 8.647612 4.021465 2.527246 3.475703 3.438399 39 H 10.390683 4.256094 4.486576 4.652257 3.442164 40 H 13.875100 4.513951 6.118341 4.702629 6.487305 41 H 12.865172 5.744489 6.555637 6.209515 5.500862 42 H 11.887894 4.687304 3.638436 2.544113 6.700389 43 H 6.623421 5.160311 4.587249 5.141626 5.891209 44 H 11.334440 6.845364 4.764000 5.173198 7.096410 45 H 4.572043 6.840011 5.867554 6.891167 6.631568 46 H 4.589354 5.530699 4.446713 5.899288 3.688176 47 H 2.664816 8.941155 7.651603 8.952895 8.098492 48 H 2.666825 8.004640 6.646490 8.236712 5.947132 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921009 4.783619 0.000000 39 H 3.023026 4.583700 2.405786 0.000000 40 H 5.021509 6.209485 5.975450 4.938089 0.000000 41 H 4.422096 6.188668 4.731802 2.497906 4.283761 42 H 6.214776 6.991685 4.554496 5.339742 4.212574 43 H 6.831472 5.670344 6.556928 8.231799 9.323964 44 H 7.098670 8.263760 3.744279 4.600370 6.581980 45 H 7.972326 6.748472 7.384586 9.197646 11.157181 46 H 5.406808 4.840920 4.341463 5.882851 9.420608 47 H 9.670498 8.509722 8.744769 10.619187 13.242988 48 H 7.709230 7.107648 6.403331 7.938121 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130486 0.000000 43 H 10.389268 7.447232 0.000000 44 H 5.505682 4.152651 9.280181 0.000000 45 H 11.556803 9.167433 2.264000 10.224115 0.000000 46 H 8.351960 8.005143 4.767173 7.662416 4.279379 47 H 13.080869 11.118356 4.706554 11.477661 2.452029 48 H 10.373813 10.204534 6.322582 9.286278 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326180390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927820845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3426 2628. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000003477 -0.000002196 2 9 0.000000077 -0.000003705 -0.000001608 3 9 0.000000595 -0.000000393 -0.000001767 4 8 0.000000047 0.000001357 0.000000563 5 7 -0.000000604 -0.000001601 0.000002494 6 7 0.000000591 0.000000273 -0.000001387 7 7 -0.000000984 -0.000000553 0.000003849 8 7 -0.000001439 -0.000002392 0.000004580 9 7 -0.000000017 0.000005684 0.000002129 10 6 -0.000000026 -0.000000353 -0.000000468 11 6 0.000000447 -0.000000676 -0.000002095 12 6 -0.000000355 -0.000001756 0.000001138 13 6 0.000000287 -0.000000326 -0.000000784 14 6 0.000000965 0.000001003 -0.000003411 15 6 -0.000000010 -0.000001165 -0.000001339 16 6 -0.000000074 -0.000002149 -0.000001145 17 6 0.000000294 0.000001260 -0.000000460 18 6 0.000000135 -0.000000647 -0.000000864 19 6 0.000000670 -0.000002074 -0.000001469 20 6 0.000000272 0.000001327 -0.000000861 21 6 -0.000001214 -0.000003141 0.000003347 22 6 0.000000282 -0.000002346 -0.000001361 23 6 0.000000081 -0.000000402 -0.000001817 24 6 0.000000142 0.000000714 -0.000000174 25 6 -0.000001324 -0.000000673 0.000005084 26 6 -0.000000117 0.000000003 -0.000000071 27 6 0.000000149 0.000002646 0.000000334 28 6 0.000000197 0.000001340 0.000000507 29 6 -0.000000095 0.000003926 0.000000783 30 6 -0.000000053 0.000003259 0.000001075 31 6 -0.000000204 0.000004273 0.000001769 32 1 0.000000580 -0.000001948 -0.000002898 33 1 -0.000000589 -0.000001673 0.000001697 34 1 -0.000000410 -0.000003449 0.000000503 35 1 0.000000898 0.000002307 -0.000002780 36 1 0.000001057 0.000001338 -0.000003684 37 1 0.000001282 0.000000747 -0.000004736 38 1 -0.000000467 0.000001490 0.000001722 39 1 0.000000206 0.000002613 -0.000000091 40 1 0.000000181 -0.000003427 -0.000002219 41 1 0.000000435 0.000002608 -0.000000802 42 1 -0.000000991 -0.000004554 0.000002653 43 1 0.000000004 -0.000003446 -0.000001199 44 1 -0.000001416 0.000000278 0.000005955 45 1 0.000000024 -0.000001414 -0.000000583 46 1 0.000000177 0.000003128 0.000000193 47 1 -0.000000112 0.000000803 0.000000561 48 1 0.000000083 0.000005367 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005955 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000070 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= 1.50D-11 DEPred=-2.00D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 1 Eigenvalues --- 0.00152 0.00259 0.00366 0.00421 0.00609 Eigenvalues --- 0.00836 0.00966 0.01101 0.01553 0.01581 Eigenvalues --- 0.01861 0.01905 0.01962 0.02117 0.02123 Eigenvalues --- 0.02180 0.02185 0.02206 0.02228 0.02236 Eigenvalues --- 0.02247 0.02248 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02321 0.02332 0.02473 Eigenvalues --- 0.02558 0.02666 0.03215 0.03399 0.04133 Eigenvalues --- 0.04857 0.05058 0.05264 0.05531 0.05669 Eigenvalues --- 0.05787 0.06029 0.06258 0.06720 0.07268 Eigenvalues --- 0.07683 0.07938 0.08430 0.09322 0.12742 Eigenvalues --- 0.14700 0.15529 0.15776 0.15971 0.15998 Eigenvalues --- 0.16000 0.16005 0.16011 0.16022 0.16031 Eigenvalues --- 0.16050 0.16159 0.16188 0.17008 0.17714 Eigenvalues --- 0.18228 0.19198 0.21423 0.21937 0.22258 Eigenvalues --- 0.22488 0.23031 0.23265 0.23916 0.24057 Eigenvalues --- 0.24615 0.24736 0.24896 0.25007 0.25170 Eigenvalues --- 0.25346 0.25799 0.26594 0.26892 0.27806 Eigenvalues --- 0.28791 0.29857 0.30189 0.31390 0.32080 Eigenvalues --- 0.33299 0.33452 0.34405 0.34822 0.34977 Eigenvalues --- 0.35012 0.35048 0.35341 0.35413 0.35915 Eigenvalues --- 0.35934 0.35969 0.36037 0.36069 0.36124 Eigenvalues --- 0.36214 0.36331 0.36584 0.36597 0.36925 Eigenvalues --- 0.37733 0.40150 0.41655 0.42836 0.42952 Eigenvalues --- 0.43772 0.44501 0.45216 0.46222 0.47020 Eigenvalues --- 0.47263 0.47663 0.47846 0.48166 0.48386 Eigenvalues --- 0.49116 0.49597 0.50375 0.52625 0.54132 Eigenvalues --- 0.54272 0.54742 0.56573 0.58209 0.60994 Eigenvalues --- 0.66764 0.67349 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.52488172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40983 0.59017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 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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 0.000039 0.000004 NO Predicted change in Energy=-3.025325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597327 2.605473 2 9 0 -3.552192 -0.914089 1.745984 3 9 0 -6.931273 -0.946163 -1.482587 4 8 0 -0.781813 0.289172 -1.229427 5 7 0 -2.155328 1.985558 0.792034 6 7 0 1.555546 -1.055264 0.244778 7 7 0 -1.943814 2.720318 -0.320338 8 7 0 -3.759610 3.467976 0.783477 9 7 0 8.629801 0.828568 -1.738317 10 6 0 -1.498920 -0.196722 -0.124171 11 6 0 -0.868845 -1.561532 0.269904 12 6 0 -1.356863 0.807933 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487949 -0.938984 15 6 0 0.484339 -1.383574 0.891249 16 6 0 -3.928508 -0.752151 0.455808 17 6 0 -3.410413 -0.241545 -1.794936 18 6 0 2.646539 -0.947035 1.074616 19 6 0 -5.262377 -0.941257 0.156313 20 6 0 -4.740101 -0.422358 -2.148877 21 6 0 -3.247934 2.435168 1.424831 22 6 0 2.385731 -1.203366 2.393207 23 6 0 -5.644074 -0.769087 -1.162304 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930779 3.596651 -0.276147 26 6 0 5.115884 -0.571076 1.249855 27 6 0 4.002996 -0.208005 -0.854865 28 6 0 6.321951 -0.210249 0.681429 29 6 0 5.204972 0.153649 -1.433406 30 6 0 6.373608 0.155434 -0.667375 31 6 0 7.618524 0.527033 -1.258892 32 1 0 -1.530338 -1.997882 1.019775 33 1 0 -0.309786 1.097453 1.110589 34 1 0 -1.677500 0.381428 1.984436 35 1 0 -0.088053 -2.064639 -1.668716 36 1 0 -1.750477 -2.615721 -1.401893 37 1 0 -0.402014 -3.464955 -0.634805 38 1 0 -1.000098 1.231865 -1.316838 39 1 0 -2.680052 0.024176 -2.544448 40 1 0 -5.973702 -1.208760 0.922028 41 1 0 -5.077585 -0.298338 -3.166824 42 1 0 -3.619616 1.987744 2.331487 43 1 0 3.059518 -1.180710 3.232073 44 1 0 -3.047995 4.353601 -1.033106 45 1 0 5.093734 -0.861420 2.290927 46 1 0 3.092488 -0.211875 -1.435491 47 1 0 7.227136 -0.212473 1.271165 48 1 0 5.247044 0.436331 -2.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946627 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073116 4.828734 7 N 5.862486 4.479451 6.298306 2.843793 1.349808 8 N 7.011573 4.491318 5.888898 4.798318 2.184344 9 N 9.333278 12.789768 15.664039 9.440784 11.138236 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550785 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792281 4.991860 15 C 1.745330 4.152658 7.798573 2.983034 4.281207 16 C 5.202571 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235069 9.913313 4.311661 5.633638 19 C 6.509650 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788284 3.378348 5.783897 4.210954 1.340288 22 C 1.712068 5.980093 10.094280 5.038302 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055694 5.099752 6.617440 25 C 6.978951 4.982163 6.172246 4.057858 2.082776 26 C 4.700953 8.689036 12.358840 6.455207 7.721172 27 C 4.959419 8.021461 10.977119 4.825130 6.741583 28 C 6.071266 9.956273 13.448885 7.373213 8.757743 29 C 6.274979 9.377447 12.186076 5.991792 7.904586 30 C 6.752638 10.270818 13.375274 7.178708 8.844319 31 C 8.176439 11.657230 14.625899 8.403755 10.092659 32 H 2.792563 2.406217 6.044669 3.293906 4.038597 33 H 3.253352 3.868233 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998420 6.936519 2.492931 5.170397 36 H 4.823347 4.006352 5.443765 3.066996 5.113608 37 H 3.908466 4.700925 7.049417 3.819856 5.900684 38 H 5.137424 4.527603 6.320610 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905697 40 H 6.925841 2.574770 2.601552 5.816207 4.980014 41 H 8.292877 5.180893 2.586984 4.748930 5.424788 42 H 5.645765 2.961081 5.841408 4.859875 2.124632 43 H 2.445002 6.781907 11.049839 6.068062 6.570667 44 H 7.934111 5.977133 6.585544 4.657650 3.120195 45 H 4.433386 8.663243 12.603467 6.945417 7.931006 46 H 4.880081 7.400450 10.050730 3.911997 6.109840 47 H 6.772713 10.812569 14.442369 8.405229 9.648396 48 H 7.094059 9.852412 12.296679 6.158015 8.238394 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834700 12.916015 0.000000 10 C 3.194211 2.957285 4.400518 10.307652 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547406 2.418461 3.593634 10.365627 1.543370 13 C 4.628596 3.288606 4.147158 11.729985 1.526363 14 C 2.979503 5.373905 6.881709 10.002833 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074242 4.236197 12.846166 2.558862 17 C 5.429855 3.619113 4.531081 12.087808 2.539147 18 C 1.374995 6.038768 7.785617 6.845786 4.380056 19 C 6.819450 4.964593 4.700316 14.132039 3.846636 20 C 6.765008 4.586850 4.969382 13.434570 3.828263 21 C 6.053847 2.197193 1.319030 12.396260 3.519276 22 C 2.308005 6.442327 7.885296 7.758006 4.737197 23 C 7.341411 5.155267 5.028913 14.374554 4.311337 24 C 2.445362 6.791884 8.700620 5.379526 5.486828 25 C 6.483733 1.320611 1.351415 11.976946 4.057462 26 C 3.731035 7.945949 9.762471 4.820352 6.766367 27 C 2.813729 6.650214 8.743858 4.823101 5.550236 28 C 4.860384 8.826926 10.732085 3.501497 7.862265 29 C 4.194768 7.676708 9.811374 3.503990 6.839519 30 C 5.050895 8.710831 10.759183 2.586587 7.899100 31 C 6.443942 9.855439 11.928217 1.159075 9.216246 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977127 2.711326 4.198532 9.386415 2.147920 34 H 3.942472 3.294437 3.912067 10.968103 2.193712 35 H 2.716931 5.306391 7.078376 9.185666 2.804510 36 H 4.009532 5.447977 6.769330 10.941960 2.747255 37 H 3.226813 6.382291 7.832657 10.061102 3.485010 38 H 3.768411 2.024624 4.126309 9.647552 1.926691 39 H 5.185101 3.571819 4.909204 11.367044 2.702149 40 H 7.561204 5.763777 5.176220 14.983005 4.705574 41 H 7.497360 5.199547 5.614896 13.827617 4.698394 42 H 6.355829 3.221359 2.146397 12.959754 3.911458 43 H 3.346880 7.271243 8.608509 7.731108 5.745605 44 H 7.216744 2.096394 2.142592 12.218597 4.891956 45 H 4.091830 8.317129 9.969844 5.620910 7.052490 46 H 2.428332 5.933436 8.088039 5.642346 4.775020 47 H 5.825007 9.759122 11.597075 3.479686 8.836927 48 H 4.821951 7.846604 10.046431 3.484270 7.171954 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479009 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371319 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810380 20 C 4.704769 4.808444 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501139 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621380 8.269686 6.568713 4.715926 27 C 5.179959 5.774612 6.983534 5.293231 4.100222 28 C 7.328224 7.754263 9.364837 7.626031 5.958056 29 C 6.537152 7.042550 8.246554 6.554564 5.481920 30 C 7.501973 7.943359 9.359977 7.624936 6.283418 31 C 8.873260 9.269078 10.655300 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730915 39 H 3.703448 3.899320 2.122760 3.538922 4.878438 40 H 5.158418 5.039433 3.415549 5.669550 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941076 2.860607 3.749425 6.231315 5.502955 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779734 8.538662 6.892031 4.845437 46 H 4.519082 5.192186 6.137587 4.513469 3.686331 47 H 8.268458 8.647559 10.346988 8.606372 6.854278 48 H 6.995147 7.489926 8.494185 6.867061 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190237 6.804907 4.131265 4.812837 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705523 1.466535 9.215924 9.074610 25 C 4.521427 4.155540 7.319571 5.120154 4.788862 26 C 9.080987 9.059640 2.503940 10.442277 10.426598 27 C 8.057463 7.472850 2.471646 9.349185 8.840937 28 C 10.267253 10.042524 3.769098 11.619242 11.420360 29 C 9.370702 8.632018 3.747967 10.643844 9.987400 30 C 10.402829 9.856777 4.259227 11.716542 11.226898 31 C 11.743528 11.068672 5.686718 13.041330 12.426948 32 H 2.760638 3.813397 4.307388 3.973680 4.777574 33 H 4.116421 4.455208 3.594591 5.440141 5.706280 34 H 2.947667 4.204132 4.614099 4.235902 5.206714 35 H 4.580974 3.791791 4.031489 5.600567 4.956732 36 H 3.415811 2.923454 5.315202 4.191095 3.782417 37 H 4.580928 4.559248 4.307635 5.533358 5.510791 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334758 4.694769 7.032592 4.001136 5.209390 43 H 7.531522 8.246991 2.209022 8.875335 9.505987 44 H 5.390813 4.671948 8.060208 5.861205 5.188251 45 H 9.207630 9.455106 2.734137 10.574119 10.798562 46 H 7.291316 6.512895 2.653293 8.536369 7.867825 47 H 11.198413 11.070649 4.643284 12.560333 12.448113 48 H 9.705413 8.710573 4.612886 10.921146 10.029308 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847652 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216025 8.073955 0.000000 26 C 8.889408 3.026678 11.028799 1.398222 9.189527 27 C 8.047320 3.762481 9.668262 1.398191 7.930167 28 C 9.956585 4.405712 12.120124 2.416766 10.050993 29 C 9.210129 4.942932 10.891590 2.416757 8.909767 30 C 10.106859 5.207367 12.063349 2.792942 9.928074 31 C 11.354438 6.611674 13.326130 4.220453 11.030690 32 H 4.771387 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607982 3.877968 34 H 2.645235 4.380470 5.192241 5.889969 4.125361 35 H 6.308973 4.833282 5.727502 4.808717 6.486181 36 H 5.978648 5.788415 4.315965 6.336008 6.422927 37 H 6.866791 4.696292 5.918205 5.337368 7.509299 38 H 3.743989 5.581991 5.059071 5.562387 3.225334 39 H 4.678733 7.179796 3.365266 7.308240 4.239178 40 H 4.578299 8.487904 2.155553 9.943325 5.812657 41 H 5.648271 9.350621 2.135559 9.735988 5.304313 42 H 1.077201 6.800823 4.889287 8.190623 3.140515 43 H 7.491639 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493814 5.744410 8.685446 1.076893 45 H 9.011163 2.731423 11.279799 2.155349 9.531898 46 H 7.442394 4.017647 8.758575 2.137561 7.220020 47 H 10.805588 5.067549 13.111051 3.397111 10.958414 48 H 9.558848 5.880370 11.036015 3.397147 9.038860 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678140 4.916027 6.773050 6.146156 6.979708 34 H 6.899054 6.377860 8.126447 7.687779 8.479595 35 H 6.150589 4.565755 7.074609 5.743891 6.905394 36 H 7.639323 6.260894 8.677018 7.486566 8.615079 37 H 6.509506 5.482724 7.585334 6.720889 7.682274 38 H 6.873409 5.226624 7.725618 6.299129 7.480111 39 H 8.690667 6.897227 9.565423 7.963968 9.247130 40 H 11.112741 10.182993 12.338476 11.505084 12.523709 41 H 11.112527 9.370714 12.031885 10.437433 11.729578 42 H 9.166594 8.548589 10.314486 9.767890 10.593162 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803738 8.399791 10.562398 9.268835 10.321094 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294451 3.328526 0.000000 34 H 9.846646 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980784 2.482550 4.885742 4.825137 1.768737 38 H 8.647589 4.021465 2.527252 3.475706 3.438398 39 H 10.390678 4.256084 4.486578 4.652261 3.442168 40 H 13.875085 4.513950 6.118342 4.702632 6.487322 41 H 12.865171 5.744477 6.555639 6.209520 5.500871 42 H 11.887821 4.687311 3.638432 2.544113 6.700401 43 H 6.623420 5.160312 4.587258 5.141617 5.891203 44 H 11.334382 6.845358 4.764002 5.173198 7.096412 45 H 4.572043 6.840008 5.867573 6.891170 6.631547 46 H 4.589354 5.530702 4.446609 5.899212 3.688220 47 H 2.664816 8.941154 7.651594 8.952878 8.098482 48 H 2.666825 8.004644 6.646393 8.236637 5.947167 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023012 4.583693 2.405782 0.000000 40 H 5.021531 6.209497 5.975442 4.938088 0.000000 41 H 4.422092 6.188664 4.731794 2.497905 4.283761 42 H 6.214797 6.991694 4.554504 5.339769 4.212592 43 H 6.831469 5.670337 6.556951 8.231806 9.323956 44 H 7.098663 8.263757 3.744278 4.600376 6.581957 45 H 7.972310 6.748448 7.384620 9.197657 11.157180 46 H 5.406840 4.840989 4.341397 5.882834 9.420588 47 H 9.670491 8.509718 8.744785 10.619195 13.242983 48 H 7.709259 7.107712 6.403269 7.938105 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505682 4.152652 9.280198 0.000000 45 H 11.556810 9.167435 2.264009 10.224157 0.000000 46 H 8.351951 8.005048 4.767167 7.662312 4.279379 47 H 13.080875 11.118331 4.706558 11.477675 2.452030 48 H 10.373805 10.204431 6.322577 9.286162 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335454422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937094875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003386 -0.000002015 2 9 0.000000113 -0.000003723 -0.000001471 3 9 0.000000453 -0.000000405 -0.000001882 4 8 0.000000002 0.000001435 0.000000471 5 7 -0.000000903 -0.000001857 0.000002754 6 7 0.000000291 0.000000195 -0.000001208 7 7 -0.000000935 -0.000000233 0.000003763 8 7 -0.000001388 -0.000002490 0.000004698 9 7 -0.000000169 0.000005509 0.000002208 10 6 0.000000039 -0.000000374 -0.000000207 11 6 0.000000479 -0.000000686 -0.000002163 12 6 -0.000000416 -0.000001964 0.000001177 13 6 0.000000169 -0.000000380 -0.000000729 14 6 0.000000961 0.000001063 -0.000003417 15 6 0.000000373 -0.000001069 -0.000001725 16 6 0.000000157 -0.000002049 -0.000001321 17 6 0.000000227 0.000001299 -0.000000529 18 6 0.000000168 -0.000000562 -0.000000932 19 6 0.000000266 -0.000002114 -0.000001726 20 6 0.000000317 0.000001313 -0.000000913 21 6 -0.000001045 -0.000003185 0.000003239 22 6 0.000000121 -0.000002516 -0.000001210 23 6 0.000000376 -0.000000396 -0.000001477 24 6 0.000000170 0.000000732 -0.000000247 25 6 -0.000001275 -0.000000670 0.000004868 26 6 0.000000041 0.000000086 -0.000000101 27 6 0.000000107 0.000002621 0.000000265 28 6 -0.000000042 0.000001320 0.000000501 29 6 0.000000087 0.000003868 0.000000898 30 6 -0.000000008 0.000003228 0.000001014 31 6 -0.000000117 0.000004501 0.000001677 32 1 0.000000569 -0.000001990 -0.000002796 33 1 -0.000000560 -0.000001672 0.000001664 34 1 -0.000000369 -0.000003374 0.000000486 35 1 0.000000861 0.000002300 -0.000002743 36 1 0.000001038 0.000001337 -0.000003696 37 1 0.000001269 0.000000738 -0.000004747 38 1 -0.000000353 0.000001506 0.000001775 39 1 0.000000210 0.000002616 -0.000000089 40 1 0.000000305 -0.000003440 -0.000002159 41 1 0.000000393 0.000002629 -0.000000785 42 1 -0.000000988 -0.000004574 0.000002538 43 1 0.000000055 -0.000003438 -0.000001193 44 1 -0.000001495 0.000000372 0.000005942 45 1 0.000000029 -0.000001379 -0.000000538 46 1 0.000000176 0.000003110 0.000000172 47 1 -0.000000095 0.000000814 0.000000601 48 1 0.000000056 0.000005338 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -3.09D-11 DEPred=-3.03D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 -1 Eigenvalues --- 0.00104 0.00219 0.00376 0.00453 0.00614 Eigenvalues --- 0.00850 0.00977 0.01126 0.01546 0.01582 Eigenvalues --- 0.01859 0.01916 0.01962 0.02118 0.02123 Eigenvalues --- 0.02180 0.02187 0.02208 0.02227 0.02237 Eigenvalues --- 0.02247 0.02251 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02325 0.02334 0.02467 Eigenvalues --- 0.02555 0.02670 0.03223 0.03448 0.04143 Eigenvalues --- 0.04877 0.05220 0.05267 0.05531 0.05674 Eigenvalues --- 0.05787 0.06047 0.06365 0.06777 0.07326 Eigenvalues --- 0.07714 0.07971 0.08425 0.09348 0.12793 Eigenvalues --- 0.14852 0.15540 0.15815 0.15975 0.15999 Eigenvalues --- 0.16000 0.16005 0.16012 0.16021 0.16030 Eigenvalues --- 0.16052 0.16153 0.16187 0.17047 0.17726 Eigenvalues --- 0.18248 0.19337 0.21441 0.21993 0.22304 Eigenvalues --- 0.22538 0.23079 0.23339 0.23922 0.24103 Eigenvalues --- 0.24727 0.24742 0.24917 0.25012 0.25161 Eigenvalues --- 0.25342 0.25812 0.26663 0.26897 0.27842 Eigenvalues --- 0.28903 0.29866 0.30218 0.31438 0.32107 Eigenvalues --- 0.33272 0.33485 0.34367 0.34845 0.34983 Eigenvalues --- 0.35020 0.35060 0.35341 0.35413 0.35919 Eigenvalues --- 0.35934 0.35972 0.36041 0.36071 0.36125 Eigenvalues --- 0.36212 0.36328 0.36582 0.36604 0.36912 Eigenvalues --- 0.37779 0.40146 0.41708 0.42854 0.42952 Eigenvalues --- 0.43835 0.44526 0.45208 0.46224 0.47038 Eigenvalues --- 0.47255 0.47646 0.47955 0.48161 0.48375 Eigenvalues --- 0.49142 0.49602 0.50356 0.52657 0.54122 Eigenvalues --- 0.54236 0.54890 0.56521 0.58213 0.60965 Eigenvalues --- 0.66886 0.67320 1.29045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.42867994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65557 0.34443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 0.00000 -0.00000 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0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.192235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605475 2 9 0 -3.552195 -0.914101 1.745980 3 9 0 -6.931269 -0.946170 -1.482599 4 8 0 -0.781813 0.289184 -1.229419 5 7 0 -2.155338 1.985558 0.792044 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943820 2.720324 -0.320324 8 7 0 -3.759626 3.467970 0.783484 9 7 0 8.629810 0.828542 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269905 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487940 -0.938986 15 6 0 0.484341 -1.383566 0.891249 16 6 0 -3.928509 -0.752157 0.455803 17 6 0 -3.410411 -0.241537 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941266 0.156305 20 6 0 -4.740097 -0.422353 -2.148881 21 6 0 -3.247950 2.435160 1.424836 22 6 0 2.385733 -1.203354 2.393207 23 6 0 -5.644071 -0.769091 -1.162312 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930788 3.596653 -0.276134 26 6 0 5.115885 -0.571060 1.249857 27 6 0 4.003003 -0.208026 -0.854873 28 6 0 6.321953 -0.210239 0.681429 29 6 0 5.204980 0.153621 -1.433416 30 6 0 6.373614 0.155421 -0.667381 31 6 0 7.618531 0.527013 -1.258900 32 1 0 -1.530335 -1.997880 1.019775 33 1 0 -0.309795 1.097457 1.110602 34 1 0 -1.677510 0.381425 1.984442 35 1 0 -0.088051 -2.064626 -1.668717 36 1 0 -1.750474 -2.615714 -1.401894 37 1 0 -0.402007 -3.464946 -0.634810 38 1 0 -1.000099 1.231877 -1.316826 39 1 0 -2.680049 0.024191 -2.544445 40 1 0 -5.973702 -1.208776 0.922017 41 1 0 -5.077580 -0.298328 -3.166828 42 1 0 -3.619636 1.987731 2.331488 43 1 0 3.059520 -1.180696 3.232074 44 1 0 -3.048003 4.353607 -1.033090 45 1 0 5.093732 -0.861386 2.290933 46 1 0 3.092497 -0.211908 -1.435502 47 1 0 7.227136 -0.212452 1.271168 48 1 0 5.247056 0.436285 -2.475383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828743 7 N 5.862477 4.479456 6.298310 2.843793 1.349808 8 N 7.011568 4.491322 5.888894 4.798316 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138261 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550778 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172319 6.371272 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913314 4.311660 5.633645 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788279 3.378350 5.783892 4.210952 1.340288 22 C 1.712068 5.980097 10.094282 5.038297 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055695 5.099753 6.617453 25 C 6.978943 4.982168 6.172248 4.057857 2.082776 26 C 4.700953 8.689040 12.358840 6.455204 7.721176 27 C 4.959419 8.021471 10.977122 4.825139 6.741610 28 C 6.071266 9.956279 13.448885 7.373212 8.757752 29 C 6.274980 9.377458 12.186078 5.991801 7.904615 30 C 6.752638 10.270827 13.375276 7.178713 8.844340 31 C 8.176439 11.657240 14.625901 8.403761 10.092682 32 H 2.792564 2.406215 6.044672 3.293906 4.038597 33 H 3.253342 3.868233 7.398987 2.520279 2.072735 34 H 3.180021 2.291221 6.433106 3.337617 2.055085 35 H 4.377388 4.998416 6.936513 2.492932 5.170397 36 H 4.823350 4.006345 5.443761 3.066999 5.113607 37 H 3.908472 4.700920 7.049415 3.819857 5.900684 38 H 5.137415 4.527604 6.320613 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292878 5.180893 2.586984 4.748930 5.424785 42 H 5.645764 2.961081 5.841399 4.859873 2.124632 43 H 2.445002 6.781912 11.049842 6.068056 6.570666 44 H 7.934102 5.977138 6.585548 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945410 7.931001 46 H 4.880082 7.400462 10.050734 3.912013 6.109876 47 H 6.772712 10.812573 14.442369 8.405227 9.648400 48 H 7.094059 9.852424 12.296682 6.158029 8.238431 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834723 12.916045 0.000000 10 C 3.194214 2.957286 4.400517 10.307660 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547415 2.418461 3.593634 10.365647 1.543370 13 C 4.628599 3.288609 4.147156 11.729991 1.526363 14 C 2.979500 5.373906 6.881707 10.002826 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074247 4.236197 12.846174 2.558862 17 C 5.429855 3.619114 4.531075 12.087811 2.539147 18 C 1.374995 6.038771 7.785625 6.845786 4.380058 19 C 6.819452 4.964598 4.700316 14.132044 3.846636 20 C 6.765008 4.586851 4.969376 13.434571 3.828263 21 C 6.053857 2.197193 1.319030 12.396290 3.519274 22 C 2.308005 6.442323 7.885297 7.758007 4.737196 23 C 7.341411 5.155271 5.028910 14.374557 4.311337 24 C 2.445362 6.791893 8.700634 5.379526 5.486832 25 C 6.483739 1.320611 1.351415 11.976973 4.057462 26 C 3.731035 7.945949 9.762477 4.820352 6.766368 27 C 2.813729 6.650239 8.743888 4.823101 5.550246 28 C 4.860385 8.826931 10.732096 3.501497 7.862267 29 C 4.194768 7.676736 9.811408 3.503990 6.839530 30 C 5.050895 8.710849 10.759208 2.586587 7.899108 31 C 6.443942 9.855460 11.928245 1.159075 9.216254 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977138 2.711325 4.198532 9.386439 2.147920 34 H 3.942483 3.294437 3.912067 10.968125 2.193712 35 H 2.716929 5.306391 7.078374 9.185661 2.804510 36 H 4.009530 5.447980 6.769327 10.941954 2.747256 37 H 3.226807 6.382292 7.832655 10.061088 3.485010 38 H 3.768413 2.024624 4.126307 9.647563 1.926692 39 H 5.185101 3.571818 4.909197 11.367045 2.702149 40 H 7.561206 5.763782 5.176222 14.983012 4.705574 41 H 7.497359 5.199548 5.614888 13.827617 4.698394 42 H 6.355840 3.221359 2.146397 12.959785 3.911456 43 H 3.346880 7.271237 8.608510 7.731109 5.745603 44 H 7.216750 2.096394 2.142592 12.218623 4.891957 45 H 4.091831 8.317118 9.969838 5.620910 7.052487 46 H 2.428331 5.933473 8.088077 5.642346 4.775035 47 H 5.825007 9.759122 11.597081 3.479686 8.836928 48 H 4.821950 7.846643 10.046474 3.484271 7.171967 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861826 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366320 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501151 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144777 6.621385 8.269687 6.568714 4.715926 27 C 5.179958 5.774636 6.983541 5.293221 4.100222 28 C 7.328225 7.754272 9.364839 7.626030 5.958056 29 C 6.537152 7.042575 8.246561 6.554555 5.481920 30 C 7.501973 7.943376 9.359982 7.624930 6.283419 31 C 8.873260 9.269098 10.655306 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749420 6.231311 5.502959 43 H 4.934725 5.316919 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779731 8.538661 6.892036 4.845438 46 H 4.519082 5.192217 6.137596 4.513454 3.686331 47 H 8.268458 8.647564 10.346989 8.606374 6.854278 48 H 6.995146 7.489956 8.494195 6.867047 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190230 6.804917 4.131263 4.812830 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705524 1.466535 9.215927 9.074610 25 C 4.521430 4.155538 7.319575 5.120158 4.788861 26 C 9.080989 9.059639 2.503940 10.442280 10.426596 27 C 8.057471 7.472854 2.471646 9.349191 8.840939 28 C 10.267256 10.042523 3.769099 11.619245 11.420360 29 C 9.370710 8.632022 3.747967 10.643850 9.987402 30 C 10.402835 9.856779 4.259227 11.716546 11.226899 31 C 11.743535 11.068674 5.686718 13.041335 12.426949 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947666 4.204131 4.614109 4.235901 5.206712 35 H 4.580969 3.791788 4.031488 5.600561 4.956728 36 H 3.415805 2.923455 5.315200 4.191088 3.782416 37 H 4.580925 4.559249 4.307631 5.533355 5.510791 38 H 3.956538 2.865160 4.874896 5.005964 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694761 7.032604 4.001130 5.209381 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390818 4.671947 8.060211 5.861210 5.188252 45 H 9.207631 9.455104 2.734137 10.574119 10.798560 46 H 7.291326 6.512901 2.653294 8.536377 7.867829 47 H 11.198416 11.070648 4.643284 12.560335 12.448111 48 H 9.705423 8.710578 4.612886 10.921153 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764657 8.792500 0.000000 24 C 7.847667 2.534264 9.728023 0.000000 25 C 2.083977 7.644008 5.216027 8.073965 0.000000 26 C 8.889416 3.026677 11.028800 1.398222 9.189528 27 C 8.047349 3.762481 9.668265 1.398191 7.930195 28 C 9.956598 4.405712 12.120125 2.416767 10.050999 29 C 9.210161 4.942933 10.891594 2.416757 8.909798 30 C 10.106883 5.207367 12.063351 2.792942 9.928095 31 C 11.354465 6.611674 13.326133 4.220453 11.030714 32 H 4.771386 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607997 3.877967 34 H 2.645235 4.380474 5.192239 5.889983 4.125361 35 H 6.308971 4.833283 5.727497 4.808714 6.486180 36 H 5.978643 5.788416 4.315961 6.336006 6.422927 37 H 6.866789 4.696294 5.918204 5.337361 7.509299 38 H 3.743987 5.581985 5.059074 5.562389 3.225333 39 H 4.678726 7.179793 3.365266 7.308239 4.239174 40 H 4.578299 8.487907 2.155553 9.943329 5.812662 41 H 5.648264 9.350620 2.135559 9.735987 5.304310 42 H 1.077201 6.800829 4.889278 8.190641 3.140515 43 H 7.491642 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493810 5.744414 8.685454 1.076893 45 H 9.011160 2.731422 11.279798 2.155349 9.531888 46 H 7.442431 4.017648 8.758579 2.137561 7.220058 47 H 10.805596 5.067549 13.111051 3.397111 10.958415 48 H 9.558888 5.880371 11.036020 3.397147 9.038902 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678146 4.916056 6.773060 6.146186 6.979729 34 H 6.899062 6.377883 8.126459 7.687804 8.479614 35 H 6.150590 4.565745 7.074609 5.743881 6.905390 36 H 7.639324 6.260886 8.677017 7.486558 8.615075 37 H 6.509506 5.482706 7.585331 6.720871 7.682263 38 H 6.873405 5.226638 7.725618 6.299145 7.480119 39 H 8.690664 6.897229 9.565421 7.963971 9.247130 40 H 11.112744 10.182999 12.338480 11.505091 12.523715 41 H 11.112525 9.370714 12.031883 10.437434 11.729577 42 H 9.166605 8.548618 10.314503 9.767922 10.593188 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803736 8.399818 10.562402 9.268866 10.321113 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328524 0.000000 34 H 9.846667 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674946 0.000000 36 H 9.883088 2.508916 4.709122 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825138 1.768737 38 H 8.647599 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256087 4.486578 4.652260 3.442167 40 H 13.875091 4.513951 6.118342 4.702632 6.487316 41 H 12.865170 5.744481 6.555639 6.209518 5.500867 42 H 11.887850 4.687309 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587255 5.141621 5.891204 44 H 11.334406 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840009 5.867568 6.891171 6.631553 46 H 4.589354 5.530701 4.446648 5.899240 3.688203 47 H 2.664816 8.941155 7.651600 8.952887 8.098484 48 H 2.666825 8.004643 6.646430 8.236666 5.947153 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023017 4.583695 2.405782 0.000000 40 H 5.021523 6.209492 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731795 2.497906 4.283761 42 H 6.214790 6.991691 4.554502 5.339760 4.212587 43 H 6.831469 5.670339 6.556943 8.231803 9.323961 44 H 7.098664 8.263758 3.744278 4.600372 6.581964 45 H 7.972314 6.748455 7.384609 9.197653 11.157182 46 H 5.406828 4.840963 4.341421 5.882839 9.420595 47 H 9.670492 8.509718 8.744781 10.619192 13.242986 48 H 7.709248 7.107688 6.403293 7.938110 11.838664 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389269 7.447221 0.000000 44 H 5.505681 4.152652 9.280192 0.000000 45 H 11.556807 9.167437 2.264006 10.224144 0.000000 46 H 8.351953 8.005083 4.767169 7.662350 4.279379 47 H 13.080873 11.118343 4.706556 11.477673 2.452030 48 H 10.373806 10.204470 6.322579 9.286206 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331695290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933335745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3290 2938. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000003385 -0.000002056 2 9 0.000000105 -0.000003717 -0.000001468 3 9 0.000000453 -0.000000403 -0.000001866 4 8 -0.000000009 0.000001440 0.000000496 5 7 -0.000000790 -0.000001869 0.000002639 6 7 0.000000353 0.000000229 -0.000001204 7 7 -0.000001026 -0.000000231 0.000003764 8 7 -0.000001365 -0.000002406 0.000004588 9 7 -0.000000099 0.000005563 0.000002168 10 6 0.000000046 -0.000000383 -0.000000290 11 6 0.000000510 -0.000000673 -0.000002149 12 6 -0.000000409 -0.000001965 0.000001160 13 6 0.000000187 -0.000000356 -0.000000774 14 6 0.000000954 0.000001053 -0.000003414 15 6 0.000000295 -0.000001123 -0.000001654 16 6 0.000000183 -0.000002058 -0.000001270 17 6 0.000000225 0.000001285 -0.000000522 18 6 0.000000203 -0.000000561 -0.000000881 19 6 0.000000271 -0.000002108 -0.000001678 20 6 0.000000338 0.000001314 -0.000000907 21 6 -0.000001082 -0.000003108 0.000003303 22 6 0.000000164 -0.000002510 -0.000001310 23 6 0.000000352 -0.000000380 -0.000001575 24 6 0.000000107 0.000000719 -0.000000251 25 6 -0.000001283 -0.000000719 0.000004940 26 6 0.000000048 0.000000065 -0.000000131 27 6 0.000000156 0.000002647 0.000000282 28 6 0.000000011 0.000001344 0.000000368 29 6 0.000000150 0.000003895 0.000000949 30 6 0.000000029 0.000003243 0.000001008 31 6 -0.000000349 0.000004401 0.000001810 32 1 0.000000565 -0.000001985 -0.000002805 33 1 -0.000000552 -0.000001666 0.000001671 34 1 -0.000000385 -0.000003398 0.000000525 35 1 0.000000868 0.000002304 -0.000002748 36 1 0.000001039 0.000001336 -0.000003696 37 1 0.000001272 0.000000741 -0.000004747 38 1 -0.000000371 0.000001477 0.000001777 39 1 0.000000204 0.000002599 -0.000000081 40 1 0.000000280 -0.000003434 -0.000002150 41 1 0.000000404 0.000002617 -0.000000772 42 1 -0.000000994 -0.000004596 0.000002603 43 1 0.000000044 -0.000003441 -0.000001188 44 1 -0.000001491 0.000000335 0.000005966 45 1 0.000000031 -0.000001411 -0.000000535 46 1 0.000000172 0.000003132 0.000000176 47 1 -0.000000128 0.000000789 0.000000587 48 1 0.000000042 0.000005359 0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000031 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 9.09D-12 DEPred=-7.19D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 Eigenvalues --- 0.00150 0.00268 0.00365 0.00418 0.00607 Eigenvalues --- 0.00843 0.00975 0.01123 0.01554 0.01579 Eigenvalues --- 0.01859 0.01901 0.01962 0.02118 0.02123 Eigenvalues --- 0.02180 0.02184 0.02206 0.02228 0.02236 Eigenvalues --- 0.02247 0.02249 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02319 0.02323 0.02332 0.02477 Eigenvalues --- 0.02561 0.02657 0.03220 0.03390 0.04130 Eigenvalues --- 0.04861 0.05068 0.05259 0.05531 0.05671 Eigenvalues --- 0.05787 0.06044 0.06361 0.06746 0.07277 Eigenvalues --- 0.07726 0.07951 0.08410 0.09309 0.12679 Eigenvalues --- 0.14671 0.15547 0.15763 0.15957 0.15997 Eigenvalues --- 0.16000 0.16005 0.16011 0.16021 0.16033 Eigenvalues --- 0.16045 0.16144 0.16187 0.17010 0.17728 Eigenvalues --- 0.18232 0.19191 0.21374 0.21873 0.22224 Eigenvalues --- 0.22468 0.23037 0.23284 0.23908 0.24067 Eigenvalues --- 0.24636 0.24734 0.24886 0.25008 0.25158 Eigenvalues --- 0.25340 0.25821 0.26615 0.26881 0.27732 Eigenvalues --- 0.28779 0.29859 0.30195 0.31364 0.31997 Eigenvalues --- 0.33307 0.33459 0.34407 0.34840 0.34982 Eigenvalues --- 0.35014 0.35064 0.35342 0.35431 0.35916 Eigenvalues --- 0.35934 0.35972 0.36043 0.36075 0.36123 Eigenvalues --- 0.36205 0.36334 0.36589 0.36598 0.36934 Eigenvalues --- 0.37762 0.40172 0.41736 0.42881 0.42959 Eigenvalues --- 0.43696 0.44490 0.45178 0.46230 0.47005 Eigenvalues --- 0.47264 0.47655 0.47809 0.48161 0.48377 Eigenvalues --- 0.49112 0.49618 0.50373 0.52656 0.54108 Eigenvalues --- 0.54344 0.54795 0.56533 0.58127 0.60961 Eigenvalues --- 0.66682 0.67396 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.90807298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49963286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 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2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13453 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17876 0.00000 0.00000 0.00001 0.00001 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01412 D19 0.13151 0.00000 0.00000 -0.00001 -0.00001 0.13150 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13590 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90424 D31 1.24492 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96559 0.00000 0.00000 0.00001 0.00001 -2.96558 D34 -0.81643 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23424 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 0.00000 0.00000 0.00001 0.00001 1.19046 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28856 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 -0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85592 0.00000 0.00000 0.00002 0.00002 1.85594 D64 -1.27467 0.00000 0.00000 0.00002 0.00002 -1.27465 D65 -2.26968 0.00000 0.00000 0.00002 0.00002 -2.26966 D66 0.88292 0.00000 0.00000 0.00002 0.00002 0.88294 D67 -0.17566 0.00000 0.00000 0.00002 0.00002 -0.17564 D68 2.97694 0.00000 0.00000 0.00002 0.00002 2.97696 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03079 0.00000 0.00000 0.00005 0.00005 -3.03074 D90 0.11119 0.00000 0.00000 0.00006 0.00006 0.11124 D91 0.11729 0.00000 0.00000 0.00006 0.00006 0.11735 D92 -3.02391 0.00000 0.00000 0.00006 0.00006 -3.02385 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.702619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733181 -1.597349 2.605476 2 9 0 -3.552191 -0.914055 1.745993 3 9 0 -6.931277 -0.946155 -1.482574 4 8 0 -0.781810 0.289149 -1.229439 5 7 0 -2.155310 1.985558 0.792014 6 7 0 1.555541 -1.055270 0.244783 7 7 0 -1.943801 2.720307 -0.320366 8 7 0 -3.759583 3.467987 0.783459 9 7 0 8.629781 0.828620 -1.738305 10 6 0 -1.498917 -0.196732 -0.124177 11 6 0 -0.868849 -1.561542 0.269909 12 6 0 -1.356849 0.807933 1.038774 13 6 0 -2.968061 -0.400401 -0.484619 14 6 0 -0.773315 -2.487969 -0.938972 15 6 0 0.484336 -1.383585 0.891254 16 6 0 -3.928508 -0.752133 0.455814 17 6 0 -3.410412 -0.241567 -1.794938 18 6 0 2.646535 -0.947045 1.074620 19 6 0 -5.262379 -0.941234 0.156325 20 6 0 -4.740102 -0.422377 -2.148875 21 6 0 -3.247908 2.435181 1.424817 22 6 0 2.385729 -1.203385 2.393210 23 6 0 -5.644076 -0.769083 -1.162295 24 6 0 3.940025 -0.573323 0.493294 25 6 0 -2.930760 3.596648 -0.276174 26 6 0 5.115887 -0.571128 1.249845 27 6 0 4.002976 -0.207943 -0.854843 28 6 0 6.321951 -0.210287 0.681421 29 6 0 5.204949 0.153725 -1.433383 30 6 0 6.373595 0.155461 -0.667367 31 6 0 7.618507 0.527073 -1.258882 32 1 0 -1.530345 -1.997882 1.019783 33 1 0 -0.309770 1.097448 1.110565 34 1 0 -1.677482 0.381437 1.984427 35 1 0 -0.088058 -2.064667 -1.668706 36 1 0 -1.750485 -2.615740 -1.401881 37 1 0 -0.402027 -3.464975 -0.634785 38 1 0 -1.000095 1.231841 -1.316861 39 1 0 -2.680051 0.024137 -2.544456 40 1 0 -5.973704 -1.208720 0.922045 41 1 0 -5.077587 -0.298371 -3.166823 42 1 0 -3.619585 1.987767 2.331480 43 1 0 3.059518 -1.180729 3.232075 44 1 0 -3.047979 4.353591 -1.033138 45 1 0 5.093747 -0.861527 2.290901 46 1 0 3.092460 -0.211776 -1.435458 47 1 0 7.227144 -0.212552 1.271144 48 1 0 5.247011 0.436456 -2.475332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534385 4.239800 6.277419 0.000000 5 N 4.946640 3.356949 6.048021 2.974992 0.000000 6 N 2.557928 5.325646 8.661509 3.073110 4.828718 7 N 5.862503 4.479436 6.298300 2.843794 1.349808 8 N 7.011583 4.491300 5.888905 4.798323 2.184344 9 N 9.333276 12.789750 15.664028 9.440764 11.138187 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130238 6.340578 2.383418 3.809133 12 C 3.550797 2.878355 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172336 6.371278 2.792280 4.991860 15 C 1.745330 4.152660 7.798571 2.983036 4.281204 16 C 5.202575 1.353659 3.579331 3.718341 3.279057 17 C 6.194445 3.607011 3.604234 2.740620 3.636989 18 C 2.535219 6.235065 9.913310 4.311661 5.633626 19 C 6.509652 2.335064 2.339067 4.848678 4.315564 20 C 7.344470 4.101569 2.349372 4.125494 4.596534 21 C 5.788292 3.378331 5.783906 4.210958 1.340287 22 C 1.712068 5.980092 10.094279 5.038309 5.775312 23 C 7.453290 3.585406 1.338215 4.976544 4.855807 24 C 3.974140 7.603858 11.055689 5.099745 6.617417 25 C 6.978966 4.982145 6.172244 4.057862 2.082776 26 C 4.700954 8.689035 12.358839 6.455212 7.721176 27 C 4.959417 8.021440 10.977107 4.825101 6.741519 28 C 6.071266 9.956269 13.448882 7.373212 8.757735 29 C 6.274977 9.377424 12.186063 5.991762 7.904518 30 C 6.752637 10.270803 13.375266 7.178692 8.844279 31 C 8.176438 11.657213 14.625890 8.403737 10.092613 32 H 2.792562 2.406226 6.044665 3.293906 4.038596 33 H 3.253372 3.868230 7.398989 2.520276 2.072736 34 H 3.180030 2.291219 6.433114 3.337616 2.055085 35 H 4.377380 4.998429 6.936523 2.492930 5.170397 36 H 4.823342 4.006368 5.443769 3.066994 5.113610 37 H 3.908454 4.700939 7.049418 3.819856 5.900683 38 H 5.137440 4.527597 6.320605 0.971575 2.519913 39 H 6.387579 4.477586 4.487982 2.324396 3.905708 40 H 6.925842 2.574771 2.601552 5.816207 4.980006 41 H 8.292877 5.180893 2.586984 4.748930 5.424797 42 H 5.645768 2.961065 5.841422 4.859878 2.124632 43 H 2.445003 6.781906 11.049838 6.068069 6.570670 44 H 7.934127 5.977114 6.585538 4.657654 3.120195 45 H 4.433387 8.663252 12.603471 6.945432 7.931039 46 H 4.880077 7.400420 10.050713 3.911949 6.109746 47 H 6.772714 10.812569 14.442369 8.405235 9.648404 48 H 7.094056 9.852382 12.296662 6.157974 8.238302 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000041 2.252669 0.000000 9 N 7.584626 10.834652 12.915955 0.000000 10 C 3.194203 2.957284 4.400520 10.307632 0.000000 11 C 2.476814 4.454008 5.823765 9.998489 1.554026 12 C 3.547388 2.418461 3.593634 10.365587 1.543370 13 C 4.628591 3.288602 4.147162 11.729969 1.526363 14 C 2.979509 5.373904 6.881713 10.002846 2.537746 15 C 1.293521 4.919940 6.446722 8.840629 2.524482 16 C 5.496474 4.074231 4.236190 12.846150 2.558862 17 C 5.429849 3.619117 4.531097 12.087794 2.539147 18 C 1.374995 6.038762 7.785604 6.845785 4.380052 19 C 6.819447 4.964582 4.700311 14.132024 3.846636 20 C 6.765003 4.586851 4.969400 13.434558 3.828263 21 C 6.053829 2.197193 1.319030 12.396204 3.519278 22 C 2.308005 6.442336 7.885295 7.758006 4.737200 23 C 7.341407 5.155262 5.028920 14.374542 4.311337 24 C 2.445362 6.791867 8.700594 5.379525 5.486818 25 C 6.483721 1.320611 1.351415 11.976891 4.057463 26 C 3.731032 7.945962 9.762476 4.820352 6.766368 27 C 2.813730 6.650149 8.743787 4.823100 5.550209 28 C 4.860382 8.826926 10.732076 3.501497 7.862261 29 C 4.194769 7.676638 9.811297 3.503989 6.839492 30 C 5.050894 8.710794 10.759137 2.586587 7.899084 31 C 6.443940 9.855396 11.928162 1.159075 9.216228 32 H 3.318409 4.922221 5.907713 10.900658 2.133957 33 H 2.977106 2.711328 4.198531 9.386368 2.147920 34 H 3.942452 3.294437 3.912066 10.968063 2.193713 35 H 2.716936 5.306391 7.078381 9.185678 2.804510 36 H 4.009536 5.447976 6.769337 10.941971 2.747256 37 H 3.226823 6.382291 7.832660 10.061127 3.485011 38 H 3.768406 2.024627 4.126313 9.647524 1.926691 39 H 5.185095 3.571830 4.909227 11.367030 2.702149 40 H 7.561202 5.763763 5.176208 14.982991 4.705574 41 H 7.497355 5.199553 5.614919 13.827607 4.698394 42 H 6.355809 3.221359 2.146397 12.959697 3.911460 43 H 3.346880 7.271254 8.608508 7.731106 5.745607 44 H 7.216735 2.096394 2.142592 12.218542 4.891957 45 H 4.091826 8.317172 9.969881 5.620911 7.052501 46 H 2.428335 5.933336 8.087938 5.642346 4.774979 47 H 5.825004 9.759140 11.597085 3.479687 8.836929 48 H 4.821953 7.846505 10.046325 3.484269 7.171918 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866091 3.844310 2.480136 0.000000 16 C 3.170366 3.063834 1.389456 3.861838 4.479010 17 C 3.530647 3.653559 1.392063 3.568372 4.867123 18 C 3.658291 4.371306 5.852669 4.257273 2.213436 19 C 4.438557 4.369378 2.442786 4.872756 5.810380 20 C 4.704765 4.808448 2.431123 4.633134 6.120543 21 C 4.792445 2.524494 3.429983 5.995707 5.366312 22 C 3.902430 4.459461 6.131048 4.767929 2.429741 23 C 5.047969 5.070700 2.785001 5.169985 6.492465 24 C 4.914443 5.501117 6.979102 5.285152 3.571650 25 C 5.581810 3.461678 4.002654 6.489717 6.150487 26 C 6.144774 6.621380 8.269687 6.568706 4.715924 27 C 5.179959 5.774558 6.983514 5.293255 4.100222 28 C 7.328222 7.754254 9.364834 7.626028 5.958055 29 C 6.537153 7.042495 8.246532 6.554589 5.481920 30 C 7.501972 7.943325 9.359963 7.624947 6.283418 31 C 8.873259 9.269041 10.655285 8.922752 7.692210 32 H 1.091000 2.811238 2.623394 2.156386 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614235 34 H 2.714521 1.085801 2.893622 4.194910 2.997297 35 H 2.149651 4.146337 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728848 38 H 3.215285 2.419915 2.688816 3.745826 3.730920 39 H 3.703442 3.899325 2.122760 3.538911 4.878434 40 H 5.158422 5.039431 3.415549 5.669560 6.460480 41 H 5.578549 5.723185 3.413903 5.318309 6.969983 42 H 4.941074 2.860606 3.749432 6.231317 5.502947 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437029 4.441220 4.786199 7.210403 7.006834 45 H 6.334586 6.779757 8.538671 6.892011 4.845434 46 H 4.519084 5.192108 6.137556 4.513510 3.686332 47 H 8.268455 8.647562 10.346990 8.606363 6.854276 48 H 6.995148 7.489854 8.494156 6.867095 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739337 0.000000 19 C 1.380095 2.779701 7.962048 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400170 4.190252 6.804891 4.131264 4.812853 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588928 1.383505 1.382286 24 C 7.870654 7.705517 1.466535 9.215918 9.074604 25 C 4.521416 4.155551 7.319564 5.120143 4.788871 26 C 9.080987 9.059640 2.503940 10.442277 10.426597 27 C 8.057444 7.472833 2.471646 9.349170 8.840922 28 C 10.267249 10.042521 3.769098 11.619239 11.420358 29 C 9.370682 8.632000 3.747967 10.643827 9.987385 30 C 10.402816 9.856766 4.259227 11.716530 11.226888 31 C 11.743513 11.068659 5.686717 13.041317 12.426937 32 H 2.760640 3.813390 4.307388 3.973681 4.777567 33 H 4.116420 4.455209 3.594577 5.440141 5.706282 34 H 2.947669 4.204138 4.614081 4.235906 5.206721 35 H 4.580981 3.791789 4.031491 5.600574 4.956732 36 H 3.415823 2.923448 5.315204 4.191106 3.782413 37 H 4.580937 4.559243 4.307640 5.533366 5.510786 38 H 3.956530 2.865156 4.874899 5.005955 4.173288 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835874 3.389798 1.079580 42 H 3.334757 4.694785 7.032572 4.001140 5.209408 43 H 7.531522 8.246992 2.209022 8.875334 9.505987 44 H 5.390801 4.671957 8.060203 5.861191 5.188258 45 H 9.207638 9.455112 2.734136 10.574124 10.798567 46 H 7.291289 6.512869 2.653293 8.536347 7.867805 47 H 11.198414 11.070650 4.643283 12.560333 12.448114 48 H 9.705386 8.710547 4.612885 10.921123 10.029287 21 22 23 24 25 21 C 0.000000 22 C 6.776047 0.000000 23 C 4.764670 8.792497 0.000000 24 C 7.847624 2.534264 9.728016 0.000000 25 C 2.083976 7.644016 5.216023 8.073935 0.000000 26 C 8.889408 3.026680 11.028799 1.398222 9.189538 27 C 8.047252 3.762478 9.668248 1.398191 7.930099 28 C 9.956573 4.405713 12.120122 2.416766 10.050991 29 C 9.210056 4.942930 10.891575 2.416757 8.909692 30 C 10.106813 5.207366 12.063339 2.792941 9.928032 31 C 11.354386 6.611673 13.326119 4.220452 11.030641 32 H 4.771385 4.225301 4.816035 5.677280 5.910958 33 H 3.243599 3.768916 6.091359 4.607956 3.877968 34 H 2.645234 4.380463 5.192246 5.889943 4.125361 35 H 6.308975 4.833280 5.727506 4.808722 6.486184 36 H 5.978654 5.788414 4.315969 6.336013 6.422930 37 H 6.866792 4.696288 5.918207 5.337380 7.509301 38 H 3.743993 5.582003 5.059066 5.562379 3.225338 39 H 4.678752 7.179797 3.365265 7.308234 4.239197 40 H 4.578292 8.487902 2.155553 9.943319 5.812641 41 H 5.648291 9.350620 2.135559 9.735983 5.304327 42 H 1.077201 6.800813 4.889300 8.190592 3.140515 43 H 7.491635 1.076197 9.758713 2.940265 8.427014 44 H 3.124390 8.493823 5.744406 8.685429 1.076893 45 H 9.011192 2.731427 11.279803 2.155349 9.531942 46 H 7.442299 4.017643 8.758555 2.137561 7.219918 47 H 10.805592 5.067552 13.111051 3.397110 10.958431 48 H 9.558751 5.880367 11.035995 3.397147 9.038753 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484091 8.363948 33 H 5.678142 4.915959 6.773039 6.146089 6.979667 34 H 6.899048 6.377808 8.126432 7.687726 8.479559 35 H 6.150580 4.565781 7.074605 5.743915 6.905404 36 H 7.639316 6.260915 8.677015 7.486588 8.615088 37 H 6.509497 5.482767 7.585332 6.720932 7.682296 38 H 6.873421 5.226582 7.725622 6.299086 7.480090 39 H 8.690667 6.897209 9.565421 7.963950 9.247119 40 H 11.112741 10.182978 12.338473 11.505068 12.523698 41 H 11.112527 9.370701 12.031883 10.437420 11.729570 42 H 9.166588 8.548522 10.314469 9.767819 10.593114 43 H 2.920532 4.305732 4.253360 5.305671 5.289060 44 H 9.803753 8.399723 10.562400 9.268759 10.321054 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294407 3.328530 0.000000 34 H 9.846607 2.571642 1.773962 0.000000 35 H 8.141021 3.051660 4.215742 4.674942 0.000000 36 H 9.883104 2.508917 4.709120 4.522774 1.771593 37 H 8.980808 2.482551 4.885740 4.825136 1.768737 38 H 8.647564 4.021465 2.527253 3.475707 3.438397 39 H 10.390666 4.256075 4.486581 4.652267 3.442160 40 H 13.875072 4.513953 6.118341 4.702635 6.487331 41 H 12.865162 5.744469 6.555642 6.209527 5.500868 42 H 11.887768 4.687309 3.638430 2.544111 6.700402 43 H 6.623418 5.160312 4.587264 5.141611 5.891200 44 H 11.334334 6.845357 4.764003 5.173197 7.096416 45 H 4.572043 6.840003 5.867604 6.891185 6.631526 46 H 4.589354 5.530707 4.446512 5.899141 3.688267 47 H 2.664815 8.941152 7.651599 8.952875 8.098471 48 H 2.666825 8.004648 6.646307 8.236571 5.947204 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.022998 4.583681 2.405783 0.000000 40 H 5.021545 6.209508 5.975435 4.938088 0.000000 41 H 4.422083 6.188655 4.731791 2.497905 4.283760 42 H 6.214804 6.991694 4.554507 5.339786 4.212590 43 H 6.831467 5.670333 6.556964 8.231808 9.323954 44 H 7.098665 8.263760 3.744282 4.600395 6.581939 45 H 7.972291 6.748415 7.384650 9.197663 11.157186 46 H 5.406875 4.841056 4.341325 5.882807 9.420566 47 H 9.670481 8.509704 8.744799 10.619196 13.242984 48 H 7.709291 7.107771 6.403205 7.938079 11.838633 41 42 43 44 45 41 H 0.000000 42 H 6.130541 0.000000 43 H 10.389270 7.447204 0.000000 44 H 5.505695 4.152652 9.280208 0.000000 45 H 11.556813 9.167457 2.264020 10.224206 0.000000 46 H 8.351933 8.004958 4.767161 7.662208 4.279378 47 H 13.080876 11.118329 4.706562 11.477697 2.452031 48 H 10.373787 10.204339 6.322572 9.286051 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7344476739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6946117149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3556. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000003465 -0.000001900 2 9 0.000000117 -0.000003745 -0.000001553 3 9 0.000000500 -0.000000397 -0.000001876 4 8 -0.000000069 0.000001404 0.000000512 5 7 -0.000000813 -0.000001866 0.000002940 6 7 0.000000222 0.000000158 -0.000001197 7 7 -0.000000966 -0.000000274 0.000003791 8 7 -0.000001418 -0.000002575 0.000004734 9 7 -0.000000122 0.000005508 0.000002212 10 6 0.000000048 -0.000000241 -0.000000337 11 6 0.000000495 -0.000000744 -0.000002035 12 6 -0.000000507 -0.000001940 0.000001057 13 6 0.000000120 -0.000000429 -0.000000511 14 6 0.000000962 0.000001053 -0.000003446 15 6 0.000000371 -0.000000981 -0.000001869 16 6 0.000000171 -0.000002059 -0.000001353 17 6 0.000000188 0.000001311 -0.000000596 18 6 0.000000222 -0.000000600 -0.000000880 19 6 0.000000369 -0.000002097 -0.000001707 20 6 0.000000362 0.000001341 -0.000000950 21 6 -0.000001125 -0.000003226 0.000003150 22 6 0.000000092 -0.000002439 -0.000001282 23 6 0.000000240 -0.000000438 -0.000001420 24 6 0.000000096 0.000000704 -0.000000218 25 6 -0.000001226 -0.000000571 0.000004794 26 6 0.000000059 0.000000096 -0.000000042 27 6 0.000000145 0.000002614 0.000000192 28 6 0.000000012 0.000001315 0.000000538 29 6 0.000000024 0.000003866 0.000000848 30 6 -0.000000002 0.000003212 0.000001026 31 6 -0.000000159 0.000004520 0.000001654 32 1 0.000000586 -0.000001992 -0.000002836 33 1 -0.000000552 -0.000001662 0.000001669 34 1 -0.000000359 -0.000003382 0.000000500 35 1 0.000000871 0.000002288 -0.000002751 36 1 0.000001043 0.000001341 -0.000003688 37 1 0.000001264 0.000000745 -0.000004743 38 1 -0.000000315 0.000001510 0.000001791 39 1 0.000000226 0.000002626 -0.000000098 40 1 0.000000302 -0.000003438 -0.000002169 41 1 0.000000390 0.000002628 -0.000000813 42 1 -0.000000944 -0.000004498 0.000002549 43 1 0.000000050 -0.000003460 -0.000001175 44 1 -0.000001488 0.000000375 0.000005936 45 1 0.000000035 -0.000001349 -0.000000539 46 1 0.000000197 0.000003111 0.000000175 47 1 -0.000000109 0.000000813 0.000000611 48 1 0.000000051 0.000005329 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 4.14D-11 DEPred=-1.70D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 Eigenvalues --- 0.00131 0.00216 0.00374 0.00452 0.00615 Eigenvalues --- 0.00847 0.00980 0.01118 0.01548 0.01580 Eigenvalues --- 0.01857 0.01911 0.01962 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02207 0.02228 0.02236 Eigenvalues --- 0.02247 0.02251 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02327 0.02335 0.02470 Eigenvalues --- 0.02557 0.02667 0.03226 0.03446 0.04142 Eigenvalues --- 0.04877 0.05195 0.05268 0.05526 0.05673 Eigenvalues --- 0.05787 0.06045 0.06368 0.06760 0.07325 Eigenvalues --- 0.07759 0.07997 0.08414 0.09353 0.12771 Eigenvalues --- 0.14821 0.15548 0.15766 0.15963 0.15999 Eigenvalues --- 0.16000 0.16005 0.16009 0.16022 0.16033 Eigenvalues --- 0.16040 0.16149 0.16187 0.17015 0.17729 Eigenvalues --- 0.18232 0.19258 0.21441 0.21948 0.22244 Eigenvalues --- 0.22516 0.23095 0.23283 0.23913 0.24070 Eigenvalues --- 0.24638 0.24737 0.24901 0.25008 0.25156 Eigenvalues --- 0.25339 0.25830 0.26660 0.26900 0.27769 Eigenvalues --- 0.28880 0.29859 0.30193 0.31439 0.32040 Eigenvalues --- 0.33324 0.33509 0.34408 0.34848 0.34988 Eigenvalues --- 0.35013 0.35070 0.35343 0.35437 0.35917 Eigenvalues --- 0.35934 0.35974 0.36043 0.36073 0.36125 Eigenvalues --- 0.36206 0.36331 0.36584 0.36609 0.36938 Eigenvalues --- 0.37769 0.40179 0.41725 0.42868 0.42955 Eigenvalues --- 0.43829 0.44526 0.45188 0.46224 0.46943 Eigenvalues --- 0.47281 0.47623 0.47883 0.48167 0.48374 Eigenvalues --- 0.49152 0.49639 0.50336 0.52626 0.54077 Eigenvalues --- 0.54183 0.54771 0.56538 0.58120 0.60987 Eigenvalues --- 0.66608 0.67145 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.47545866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39824 0.60176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 0.00000 2.14044 A56 2.21508 -0.00000 -0.00000 0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.604356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597330 2.605474 2 9 0 -3.552192 -0.914083 1.745985 3 9 0 -6.931273 -0.946162 -1.482586 4 8 0 -0.781812 0.289169 -1.229429 5 7 0 -2.155325 1.985558 0.792031 6 7 0 1.555546 -1.055265 0.244779 7 7 0 -1.943812 2.720316 -0.320343 8 7 0 -3.759607 3.467977 0.783473 9 7 0 8.629798 0.828576 -1.738315 10 6 0 -1.498919 -0.196723 -0.124172 11 6 0 -0.868845 -1.561534 0.269906 12 6 0 -1.356861 0.807934 1.038787 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487952 -0.938982 15 6 0 0.484339 -1.383575 0.891250 16 6 0 -3.928508 -0.752148 0.455809 17 6 0 -3.410412 -0.241549 -1.794936 18 6 0 2.646539 -0.947036 1.074617 19 6 0 -5.262377 -0.941253 0.156315 20 6 0 -4.740101 -0.422361 -2.148877 21 6 0 -3.247931 2.435169 1.424828 22 6 0 2.385731 -1.203369 2.393208 23 6 0 -5.644074 -0.769087 -1.162303 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930777 3.596650 -0.276152 26 6 0 5.115885 -0.571086 1.249853 27 6 0 4.002993 -0.207994 -0.854861 28 6 0 6.321952 -0.210256 0.681427 29 6 0 5.204968 0.153663 -1.433402 30 6 0 6.373606 0.155438 -0.667374 31 6 0 7.618521 0.527039 -1.258891 32 1 0 -1.530339 -1.997881 1.019776 33 1 0 -0.309784 1.097452 1.110586 34 1 0 -1.677497 0.381429 1.984435 35 1 0 -0.088053 -2.064643 -1.668714 36 1 0 -1.750478 -2.615724 -1.401891 37 1 0 -0.402016 -3.464958 -0.634801 38 1 0 -1.000098 1.231861 -1.316842 39 1 0 -2.680052 0.024169 -2.544450 40 1 0 -5.973702 -1.208753 0.922031 41 1 0 -5.077585 -0.298344 -3.166824 42 1 0 -3.619612 1.987747 2.331486 43 1 0 3.059519 -1.180713 3.232074 44 1 0 -3.047994 4.353599 -1.033111 45 1 0 5.093737 -0.861440 2.290922 46 1 0 3.092483 -0.211857 -1.435485 47 1 0 7.227138 -0.212489 1.271161 48 1 0 5.247039 0.436353 -2.475362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946629 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661512 3.073115 4.828732 7 N 5.862489 4.479448 6.298304 2.843793 1.349808 8 N 7.011575 4.491314 5.888897 4.798318 2.184344 9 N 9.333277 12.789765 15.664036 9.440781 11.138229 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550787 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202572 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235069 9.913313 4.311661 5.633637 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788285 3.378344 5.783898 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038303 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055693 5.099750 6.617437 25 C 6.978954 4.982159 6.172244 4.057859 2.082776 26 C 4.700953 8.689036 12.358840 6.455208 7.721173 27 C 4.959418 8.021457 10.977117 4.825125 6.741572 28 C 6.071266 9.956273 13.448884 7.373212 8.757743 29 C 6.274979 9.377443 12.186073 5.991786 7.904575 30 C 6.752637 10.270816 13.375273 7.178705 8.844313 31 C 8.176438 11.657227 14.625897 8.403752 10.092652 32 H 2.792563 2.406219 6.044669 3.293906 4.038597 33 H 3.253356 3.868232 7.398988 2.520278 2.072735 34 H 3.180025 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936520 2.492931 5.170397 36 H 4.823347 4.006355 5.443766 3.066995 5.113608 37 H 3.908464 4.700928 7.049417 3.819856 5.900684 38 H 5.137426 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925841 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645766 2.961077 5.841410 4.859875 2.124632 43 H 2.445002 6.781908 11.049839 6.068063 6.570668 44 H 7.934113 5.977128 6.585541 4.657650 3.120195 45 H 4.433386 8.663245 12.603468 6.945419 7.931013 46 H 4.880080 7.400445 10.050727 3.911988 6.109824 47 H 6.772713 10.812569 14.442369 8.405230 9.648398 48 H 7.094058 9.852407 12.296676 6.158008 8.238379 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834693 12.916006 0.000000 10 C 3.194209 2.957285 4.400518 10.307648 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547403 2.418461 3.593634 10.365620 1.543370 13 C 4.628596 3.288605 4.147158 11.729982 1.526363 14 C 2.979503 5.373904 6.881709 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074240 4.236194 12.846164 2.558862 17 C 5.429854 3.619114 4.531083 12.087806 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380056 19 C 6.819450 4.964590 4.700314 14.132036 3.846636 20 C 6.765007 4.586850 4.969384 13.434567 3.828263 21 C 6.053845 2.197193 1.319030 12.396252 3.519276 22 C 2.308005 6.442329 7.885296 7.758006 4.737198 23 C 7.341410 5.155266 5.028913 14.374552 4.311337 24 C 2.445362 6.791882 8.700617 5.379526 5.486826 25 C 6.483731 1.320611 1.351415 11.976938 4.057462 26 C 3.731034 7.945953 9.762474 4.820352 6.766367 27 C 2.813729 6.650203 8.743847 4.823100 5.550231 28 C 4.860384 8.826928 10.732085 3.501497 7.862264 29 C 4.194768 7.676696 9.811362 3.503989 6.839514 30 C 5.050894 8.710826 10.759177 2.586587 7.899098 31 C 6.443941 9.855433 11.928209 1.159075 9.216243 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977124 2.711327 4.198532 9.386408 2.147920 34 H 3.942469 3.294437 3.912066 10.968097 2.193712 35 H 2.716931 5.306391 7.078377 9.185668 2.804510 36 H 4.009532 5.447977 6.769331 10.941961 2.747256 37 H 3.226814 6.382291 7.832657 10.061105 3.485010 38 H 3.768411 2.024625 4.126309 9.647548 1.926691 39 H 5.185100 3.571821 4.909208 11.367041 2.702149 40 H 7.561204 5.763773 5.176216 14.983003 4.705574 41 H 7.497359 5.199548 5.614899 13.827615 4.698394 42 H 6.355826 3.221359 2.146397 12.959745 3.911458 43 H 3.346880 7.271245 8.608509 7.731107 5.745605 44 H 7.216743 2.096394 2.142592 12.218589 4.891956 45 H 4.091829 8.317138 9.969852 5.620910 7.052492 46 H 2.428333 5.933418 8.088022 5.642346 4.775013 47 H 5.825006 9.759127 11.597079 3.479686 8.836927 48 H 4.821951 7.846587 10.046413 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366316 22 C 3.902430 4.459460 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501136 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144776 6.621381 8.269687 6.568711 4.715925 27 C 5.179959 5.774603 6.983531 5.293235 4.100222 28 C 7.328224 7.754262 9.364837 7.626030 5.958056 29 C 6.537152 7.042541 8.246550 6.554568 5.481920 30 C 7.501973 7.943353 9.359974 7.624937 6.283418 31 C 8.873260 9.269072 10.655298 8.922741 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745827 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749426 6.231315 5.502954 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779739 8.538664 6.892027 4.845437 46 H 4.519083 5.192173 6.137581 4.513476 3.686331 47 H 8.268457 8.647561 10.346989 8.606370 6.854278 48 H 6.995147 7.489914 8.494180 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190239 6.804905 4.131264 4.812840 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705522 1.466535 9.215923 9.074609 25 C 4.521424 4.155541 7.319570 5.120151 4.788863 26 C 9.080987 9.059640 2.503940 10.442278 10.426597 27 C 8.057460 7.472847 2.471646 9.349183 8.840934 28 C 10.267253 10.042523 3.769098 11.619241 11.420360 29 C 9.370699 8.632015 3.747967 10.643841 9.987397 30 C 10.402827 9.856775 4.259227 11.716540 11.226896 31 C 11.743525 11.068669 5.686718 13.041327 12.426945 32 H 2.760639 3.813396 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947668 4.204134 4.614096 4.235903 5.206716 35 H 4.580975 3.791791 4.031489 5.600568 4.956732 36 H 3.415813 2.923453 5.315202 4.191097 3.782416 37 H 4.580930 4.559247 4.307636 5.533360 5.510790 38 H 3.956535 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694772 7.032590 4.001136 5.209393 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390810 4.671948 8.060208 5.861201 5.188251 45 H 9.207632 9.455107 2.734137 10.574120 10.798563 46 H 7.291312 6.512890 2.653293 8.536365 7.867821 47 H 11.198414 11.070649 4.643283 12.560333 12.448113 48 H 9.705409 8.710568 4.612886 10.921142 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764662 8.792498 0.000000 24 C 7.847648 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216024 8.073952 0.000000 26 C 8.889409 3.026678 11.028799 1.398222 9.189531 27 C 8.047309 3.762480 9.668259 1.398191 7.930156 28 C 9.956585 4.405712 12.120124 2.416766 10.050994 29 C 9.210117 4.942932 10.891587 2.416757 8.909755 30 C 10.106852 5.207367 12.063347 2.792942 9.928068 31 C 11.354430 6.611673 13.326128 4.220453 11.030683 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607978 3.877968 34 H 2.645235 4.380469 5.192242 5.889965 4.125361 35 H 6.308973 4.833281 5.727503 4.808717 6.486181 36 H 5.978648 5.788415 4.315966 6.336009 6.422927 37 H 6.866791 4.696291 5.918206 5.337370 7.509299 38 H 3.743990 5.581994 5.059070 5.562386 3.225334 39 H 4.678737 7.179795 3.365266 7.308238 4.239181 40 H 4.578297 8.487904 2.155553 9.943324 5.812653 41 H 5.648275 9.350621 2.135559 9.735987 5.304315 42 H 1.077201 6.800821 4.889289 8.190619 3.140515 43 H 7.491639 1.076197 9.758715 2.940266 8.427009 44 H 3.124390 8.493816 5.744408 8.685444 1.076893 45 H 9.011169 2.731424 11.279800 2.155349 9.531907 46 H 7.442378 4.017646 8.758571 2.137561 7.220003 47 H 10.805590 5.067550 13.111051 3.397110 10.958419 48 H 9.558832 5.880369 11.036011 3.397147 9.038842 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363948 33 H 5.678142 4.916016 6.773049 6.146145 6.979701 34 H 6.899053 6.377851 8.126445 7.687771 8.479589 35 H 6.150587 4.565759 7.074608 5.743895 6.905396 36 H 7.639321 6.260897 8.677017 7.486570 8.615080 37 H 6.509504 5.482731 7.585333 6.720896 7.682277 38 H 6.873411 5.226617 7.725619 6.299122 7.480108 39 H 8.690667 6.897223 9.565422 7.963964 9.247128 40 H 11.112742 10.182991 12.338476 11.505082 12.523708 41 H 11.112527 9.370711 12.031884 10.437431 11.729576 42 H 9.166594 8.548578 10.314485 9.767879 10.593155 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803742 8.399780 10.562400 9.268822 10.321088 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294444 3.328527 0.000000 34 H 9.846640 2.571642 1.773962 0.000000 35 H 8.141011 3.051660 4.215746 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980787 2.482550 4.885742 4.825137 1.768737 38 H 8.647585 4.021465 2.527252 3.475706 3.438398 39 H 10.390675 4.256082 4.486579 4.652262 3.442166 40 H 13.875083 4.513951 6.118342 4.702633 6.487324 41 H 12.865169 5.744476 6.555640 6.209522 5.500870 42 H 11.887813 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587259 5.141616 5.891202 44 H 11.334375 6.845358 4.764002 5.173197 7.096412 45 H 4.572043 6.840007 5.867579 6.891174 6.631543 46 H 4.589354 5.530703 4.446593 5.899199 3.688228 47 H 2.664815 8.941154 7.651596 8.952879 8.098479 48 H 2.666825 8.004645 6.646379 8.236626 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023009 4.583690 2.405782 0.000000 40 H 5.021534 6.209499 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283761 42 H 6.214798 6.991694 4.554505 5.339772 4.212591 43 H 6.831468 5.670337 6.556953 8.231806 9.323956 44 H 7.098662 8.263757 3.744279 4.600378 6.581953 45 H 7.972306 6.748441 7.384625 9.197658 11.157182 46 H 5.406846 4.841000 4.341384 5.882828 9.420584 47 H 9.670488 8.509714 8.744788 10.619195 13.242984 48 H 7.709265 7.107722 6.403258 7.938100 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505683 4.152652 9.280200 0.000000 45 H 11.556810 9.167440 2.264011 10.224168 0.000000 46 H 8.351948 8.005033 4.767166 7.662294 4.279379 47 H 13.080875 11.118332 4.706558 11.477681 2.452030 48 H 10.373801 10.204416 6.322576 9.286144 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337292298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938932728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2237 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3103 2862. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000003408 -0.000002008 2 9 0.000000125 -0.000003738 -0.000001392 3 9 0.000000448 -0.000000406 -0.000001873 4 8 -0.000000029 0.000001462 0.000000492 5 7 -0.000000668 -0.000001916 0.000002623 6 7 0.000000339 0.000000223 -0.000001104 7 7 -0.000001084 -0.000000147 0.000003701 8 7 -0.000001319 -0.000002368 0.000004546 9 7 -0.000000166 0.000005541 0.000002207 10 6 0.000000070 -0.000000365 -0.000000307 11 6 0.000000534 -0.000000686 -0.000002107 12 6 -0.000000412 -0.000002001 0.000001144 13 6 0.000000194 -0.000000349 -0.000000806 14 6 0.000000944 0.000001046 -0.000003421 15 6 0.000000326 -0.000001082 -0.000001767 16 6 0.000000240 -0.000002033 -0.000001299 17 6 0.000000157 0.000001282 -0.000000585 18 6 0.000000286 -0.000000551 -0.000000899 19 6 0.000000162 -0.000002117 -0.000001708 20 6 0.000000399 0.000001314 -0.000000878 21 6 -0.000001209 -0.000003107 0.000003304 22 6 0.000000183 -0.000002480 -0.000001387 23 6 0.000000386 -0.000000362 -0.000001621 24 6 0.000000078 0.000000699 -0.000000218 25 6 -0.000001252 -0.000000763 0.000004961 26 6 -0.000000104 0.000000041 -0.000000163 27 6 0.000000049 0.000002601 0.000000406 28 6 -0.000000078 0.000001209 0.000000767 29 6 -0.000000193 0.000003892 0.000000783 30 6 -0.000000095 0.000003199 0.000001084 31 6 0.000000258 0.000004593 0.000001497 32 1 0.000000560 -0.000001991 -0.000002795 33 1 -0.000000541 -0.000001663 0.000001667 34 1 -0.000000396 -0.000003399 0.000000561 35 1 0.000000867 0.000002306 -0.000002749 36 1 0.000001041 0.000001339 -0.000003694 37 1 0.000001265 0.000000744 -0.000004747 38 1 -0.000000344 0.000001473 0.000001794 39 1 0.000000190 0.000002588 -0.000000046 40 1 0.000000283 -0.000003438 -0.000002115 41 1 0.000000396 0.000002610 -0.000000747 42 1 -0.000001010 -0.000004609 0.000002651 43 1 0.000000044 -0.000003445 -0.000001192 44 1 -0.000001491 0.000000326 0.000005984 45 1 0.000000059 -0.000001410 -0.000000561 46 1 0.000000210 0.000003154 0.000000172 47 1 -0.000000024 0.000000786 0.000000599 48 1 0.000000083 0.000005406 0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005984 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000057 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 5.46D-12 DEPred=-2.60D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00162 0.00331 0.00364 0.00405 0.00609 Eigenvalues --- 0.00851 0.00975 0.01151 0.01559 0.01589 Eigenvalues --- 0.01858 0.01893 0.01962 0.02118 0.02123 Eigenvalues --- 0.02180 0.02185 0.02208 0.02226 0.02237 Eigenvalues --- 0.02246 0.02249 0.02255 0.02281 0.02298 Eigenvalues --- 0.02314 0.02319 0.02328 0.02332 0.02477 Eigenvalues --- 0.02558 0.02670 0.03233 0.03364 0.04125 Eigenvalues --- 0.04849 0.04969 0.05271 0.05537 0.05673 Eigenvalues --- 0.05788 0.06059 0.06335 0.06777 0.07254 Eigenvalues --- 0.07731 0.08001 0.08408 0.09294 0.12685 Eigenvalues --- 0.14593 0.15555 0.15785 0.15932 0.15996 Eigenvalues --- 0.16000 0.16005 0.16009 0.16020 0.16024 Eigenvalues --- 0.16038 0.16144 0.16182 0.16994 0.17745 Eigenvalues --- 0.18210 0.19298 0.21315 0.21887 0.22248 Eigenvalues --- 0.22483 0.23029 0.23279 0.23908 0.24045 Eigenvalues --- 0.24616 0.24731 0.24878 0.25007 0.25154 Eigenvalues --- 0.25335 0.25832 0.26619 0.26870 0.27757 Eigenvalues --- 0.28803 0.29909 0.30226 0.31326 0.31918 Eigenvalues --- 0.33320 0.33478 0.34351 0.34821 0.34987 Eigenvalues --- 0.35008 0.35067 0.35343 0.35438 0.35919 Eigenvalues --- 0.35934 0.35975 0.36032 0.36068 0.36121 Eigenvalues --- 0.36208 0.36335 0.36577 0.36594 0.36918 Eigenvalues --- 0.37736 0.40145 0.41661 0.42773 0.42947 Eigenvalues --- 0.43727 0.44443 0.45116 0.46222 0.47071 Eigenvalues --- 0.47322 0.47697 0.48020 0.48171 0.48376 Eigenvalues --- 0.49088 0.49596 0.50448 0.52612 0.54098 Eigenvalues --- 0.54385 0.54668 0.56561 0.58052 0.60944 Eigenvalues --- 0.66591 0.67216 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.07105807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49456 0.50544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.377334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597334 2.605477 2 9 0 -3.552193 -0.914074 1.745988 3 9 0 -6.931274 -0.946162 -1.482583 4 8 0 -0.781811 0.289163 -1.229431 5 7 0 -2.155321 1.985559 0.792024 6 7 0 1.555544 -1.055266 0.244781 7 7 0 -1.943807 2.720314 -0.320351 8 7 0 -3.759602 3.467980 0.783463 9 7 0 8.629793 0.828590 -1.738314 10 6 0 -1.498918 -0.196726 -0.124172 11 6 0 -0.868846 -1.561536 0.269909 12 6 0 -1.356858 0.807935 1.038784 13 6 0 -2.968061 -0.400398 -0.484618 14 6 0 -0.773310 -2.487957 -0.938976 15 6 0 0.484338 -1.383577 0.891253 16 6 0 -3.928508 -0.752143 0.455811 17 6 0 -3.410412 -0.241555 -1.794936 18 6 0 2.646538 -0.947039 1.074618 19 6 0 -5.262377 -0.941248 0.156318 20 6 0 -4.740100 -0.422368 -2.148876 21 6 0 -3.247926 2.435173 1.424821 22 6 0 2.385731 -1.203373 2.393209 23 6 0 -5.644074 -0.769087 -1.162301 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930771 3.596649 -0.276163 26 6 0 5.115888 -0.571109 1.249847 27 6 0 4.002985 -0.207969 -0.854853 28 6 0 6.321954 -0.210276 0.681422 29 6 0 5.204959 0.153692 -1.433394 30 6 0 6.373603 0.155446 -0.667372 31 6 0 7.618516 0.527050 -1.258889 32 1 0 -1.530341 -1.997880 1.019781 33 1 0 -0.309780 1.097452 1.110581 34 1 0 -1.677494 0.381434 1.984433 35 1 0 -0.088055 -2.064651 -1.668709 36 1 0 -1.750480 -2.615730 -1.401885 37 1 0 -0.402019 -3.464963 -0.634792 38 1 0 -1.000096 1.231855 -1.316847 39 1 0 -2.680050 0.024158 -2.544451 40 1 0 -5.973703 -1.208743 0.922035 41 1 0 -5.077584 -0.298355 -3.166824 42 1 0 -3.619608 1.987754 2.331479 43 1 0 3.059519 -1.180716 3.232075 44 1 0 -3.047987 4.353596 -1.033124 45 1 0 5.093744 -0.861486 2.290910 46 1 0 3.092472 -0.211815 -1.435471 47 1 0 7.227144 -0.212526 1.271150 48 1 0 5.247026 0.436403 -2.475349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356958 6.048021 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828728 7 N 5.862494 4.479446 6.298305 2.843793 1.349808 8 N 7.011580 4.491310 5.888897 4.798318 2.184344 9 N 9.333277 12.789761 15.664033 9.440775 11.138216 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340579 2.383418 3.809134 12 C 3.550791 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172329 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235069 9.913312 4.311661 5.633635 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788290 3.378340 5.783897 4.210954 1.340288 22 C 1.712068 5.980094 10.094281 5.038304 5.775313 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055691 5.099748 6.617432 25 C 6.978959 4.982156 6.172245 4.057858 2.082776 26 C 4.700954 8.689039 12.358840 6.455210 7.721180 27 C 4.959417 8.021451 10.977112 4.825114 6.741550 28 C 6.071266 9.956274 13.448884 7.373213 8.757746 29 C 6.274978 9.377436 12.186068 5.991776 7.904552 30 C 6.752637 10.270813 13.375270 7.178700 8.844303 31 C 8.176438 11.657224 14.625894 8.403747 10.092640 32 H 2.792563 2.406221 6.044668 3.293906 4.038597 33 H 3.253361 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433110 3.337617 2.055085 35 H 4.377383 4.998424 6.936520 2.492931 5.170397 36 H 4.823345 4.006358 5.443766 3.066995 5.113609 37 H 3.908461 4.700931 7.049416 3.819856 5.900684 38 H 5.137430 4.527600 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905701 40 H 6.925843 2.574770 2.601552 5.816207 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645770 2.961072 5.841409 4.859875 2.124632 43 H 2.445003 6.781909 11.049840 6.068064 6.570670 44 H 7.934118 5.977125 6.585542 4.657650 3.120195 45 H 4.433387 8.663252 12.603470 6.945426 7.931032 46 H 4.880079 7.400434 10.050720 3.911969 6.109789 47 H 6.772713 10.812573 14.442370 8.405234 9.648408 48 H 7.094057 9.852397 12.296668 6.157992 8.238346 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834678 12.915991 0.000000 10 C 3.194207 2.957285 4.400517 10.307643 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547400 2.418461 3.593634 10.365611 1.543370 13 C 4.628594 3.288606 4.147157 11.729978 1.526363 14 C 2.979505 5.373904 6.881709 10.002838 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496476 4.074239 4.236192 12.846160 2.558862 17 C 5.429852 3.619116 4.531084 12.087801 2.539147 18 C 1.374995 6.038765 7.785614 6.845785 4.380055 19 C 6.819449 4.964590 4.700312 14.132032 3.846636 20 C 6.765005 4.586852 4.969386 13.434563 3.828263 21 C 6.053841 2.197193 1.319030 12.396239 3.519275 22 C 2.308005 6.442331 7.885299 7.758006 4.737199 23 C 7.341409 5.155267 5.028913 14.374548 4.311337 24 C 2.445362 6.791876 8.700611 5.379526 5.486824 25 C 6.483727 1.320611 1.351415 11.976922 4.057461 26 C 3.731033 7.945960 9.762482 4.820352 6.766369 27 C 2.813730 6.650178 8.743822 4.823101 5.550222 28 C 4.860383 8.826931 10.732089 3.501497 7.862265 29 C 4.194769 7.676671 9.811336 3.503990 6.839505 30 C 5.050894 8.710814 10.759165 2.586587 7.899093 31 C 6.443941 9.855419 11.928195 1.159075 9.216238 32 H 3.318408 4.922222 5.907713 10.900657 2.133958 33 H 2.977119 2.711326 4.198532 9.386397 2.147920 34 H 3.942465 3.294437 3.912067 10.968088 2.193712 35 H 2.716932 5.306391 7.078376 9.185671 2.804510 36 H 4.009533 5.447977 6.769330 10.941964 2.747256 37 H 3.226816 6.382291 7.832656 10.061112 3.485010 38 H 3.768409 2.024625 4.126309 9.647539 1.926691 39 H 5.185097 3.571825 4.909210 11.367036 2.702149 40 H 7.561203 5.763773 5.176213 14.982999 4.705574 41 H 7.497357 5.199551 5.614902 13.827611 4.698394 42 H 6.355822 3.221359 2.146397 12.959733 3.911457 43 H 3.346880 7.271248 8.608512 7.731107 5.745606 44 H 7.216739 2.096394 2.142592 12.218572 4.891956 45 H 4.091827 8.317157 9.969875 5.620911 7.052498 46 H 2.428334 5.933379 8.087983 5.642346 4.774998 47 H 5.825005 9.759138 11.597092 3.479686 8.836930 48 H 4.821952 7.846550 10.046375 3.484270 7.171935 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479010 17 C 3.530650 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872751 5.810381 20 C 4.704767 4.808445 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366316 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492466 24 C 4.914443 5.501132 6.979106 5.285148 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621386 8.269688 6.568706 4.715925 27 C 5.179959 5.774586 6.983523 5.293243 4.100222 28 C 7.328223 7.754264 9.364837 7.626027 5.958055 29 C 6.537153 7.042524 8.246543 6.554576 5.481920 30 C 7.501972 7.943345 9.359970 7.624940 6.283418 31 C 8.873260 9.269064 10.655294 8.922744 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155803 2.614237 34 H 2.714523 1.085801 2.893620 4.194910 2.997303 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730916 39 H 3.703445 3.899322 2.122760 3.538917 4.878436 40 H 5.158420 5.039432 3.415549 5.669553 6.460481 41 H 5.578551 5.723182 3.413903 5.318312 6.969984 42 H 4.941074 2.860607 3.749424 6.231314 5.502953 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334587 6.779753 8.538669 6.892017 4.845435 46 H 4.519083 5.192145 6.137569 4.513492 3.686332 47 H 8.268456 8.647568 10.346991 8.606364 6.854277 48 H 6.995148 7.489890 8.494169 6.867079 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400170 4.190240 6.804904 4.131262 4.812841 22 C 6.620177 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074607 25 C 4.521422 4.155543 7.319569 5.120150 4.788865 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057453 7.472840 2.471646 9.349177 8.840928 28 C 10.267253 10.042523 3.769098 11.619242 11.420359 29 C 9.370692 8.632007 3.747967 10.643835 9.987391 30 C 10.402824 9.856771 4.259227 11.716537 11.226892 31 C 11.743522 11.068665 5.686718 13.041324 12.426941 32 H 2.760639 3.813394 4.307388 3.973681 4.777571 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947668 4.204135 4.614094 4.235903 5.206717 35 H 4.580976 3.791790 4.031489 5.600569 4.956731 36 H 3.415815 2.923451 5.315202 4.191098 3.782414 37 H 4.580931 4.559245 4.307636 5.533361 5.510788 38 H 3.956534 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694772 7.032588 4.001133 5.209393 43 H 7.531524 8.246992 2.209022 8.875336 9.505988 44 H 5.390808 4.671950 8.060206 5.861200 5.188254 45 H 9.207637 9.455111 2.734136 10.574124 10.798566 46 H 7.291301 6.512880 2.653293 8.536356 7.867812 47 H 11.198417 11.070651 4.643283 12.560335 12.448114 48 H 9.705399 8.710558 4.612886 10.921133 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847643 2.534264 9.728019 0.000000 25 C 2.083976 7.644014 5.216024 8.073947 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189539 27 C 8.047287 3.762479 9.668254 1.398191 7.930131 28 C 9.956588 4.405713 12.120124 2.416766 10.050998 29 C 9.210094 4.942931 10.891581 2.416757 8.909727 30 C 10.106842 5.207366 12.063344 2.792941 9.928056 31 C 11.354418 6.611673 13.326125 4.220453 11.030668 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243601 3.768914 6.091359 4.607973 3.877968 34 H 2.645235 4.380470 5.192243 5.889961 4.125361 35 H 6.308973 4.833280 5.727503 4.808718 6.486181 36 H 5.978648 5.788414 4.315966 6.336010 6.422926 37 H 6.866790 4.696290 5.918205 5.337372 7.509299 38 H 3.743989 5.581996 5.059069 5.562383 3.225334 39 H 4.678738 7.179796 3.365265 7.308236 4.239184 40 H 4.578294 8.487905 2.155553 9.943323 5.812651 41 H 5.648276 9.350621 2.135559 9.735985 5.304318 42 H 1.077201 6.800823 4.889288 8.190614 3.140515 43 H 7.491642 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493819 5.744409 8.685438 1.076893 45 H 9.011190 2.731425 11.279802 2.155349 9.531929 46 H 7.442343 4.017644 8.758563 2.137561 7.219962 47 H 10.805602 5.067551 13.111052 3.397110 10.958432 48 H 9.558798 5.880368 11.036003 3.397147 9.038802 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678148 4.915994 6.773051 6.146124 6.979692 34 H 6.899057 6.377836 8.126446 7.687755 8.479582 35 H 6.150582 4.565768 7.074604 5.743903 6.905398 36 H 7.639317 6.260904 8.677014 7.486577 8.615082 37 H 6.509497 5.482746 7.585329 6.720911 7.682283 38 H 6.873417 5.226601 7.725622 6.299106 7.480101 39 H 8.690667 6.897216 9.565422 7.963957 9.247123 40 H 11.112743 10.182985 12.338477 11.505076 12.523705 41 H 11.112526 9.370705 12.031883 10.437424 11.729572 42 H 9.166602 8.548557 10.314488 9.767858 10.593145 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803751 8.399754 10.562404 9.268793 10.321075 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294434 3.328528 0.000000 34 H 9.846632 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215746 4.674944 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980794 2.482550 4.885741 4.825137 1.768737 38 H 8.647577 4.021465 2.527252 3.475706 3.438398 39 H 10.390671 4.256080 4.486580 4.652263 3.442164 40 H 13.875080 4.513952 6.118342 4.702634 6.487325 41 H 12.865165 5.744474 6.555641 6.209523 5.500869 42 H 11.887802 4.687309 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587262 5.141617 5.891201 44 H 11.334360 6.845357 4.764002 5.173198 7.096412 45 H 4.572043 6.840005 5.867597 6.891186 6.631533 46 H 4.589354 5.530705 4.446559 5.899176 3.688246 47 H 2.664816 8.941153 7.651604 8.952885 8.098473 48 H 2.666825 8.004647 6.646350 8.236605 5.947186 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023006 4.583687 2.405783 0.000000 40 H 5.021536 6.209501 5.975439 4.938088 0.000000 41 H 4.422087 6.188659 4.731793 2.497905 4.283761 42 H 6.214797 6.991693 4.554504 5.339772 4.212587 43 H 6.831468 5.670335 6.556956 8.231806 9.323958 44 H 7.098662 8.263757 3.744278 4.600382 6.581951 45 H 7.972297 6.748425 7.384638 9.197661 11.157186 46 H 5.406859 4.841026 4.341356 5.882817 9.420575 47 H 9.670483 8.509705 8.744795 10.619196 13.242986 48 H 7.709276 7.107743 6.403234 7.938089 11.838644 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389270 7.447215 0.000000 44 H 5.505687 4.152652 9.280203 0.000000 45 H 11.556812 9.167460 2.264016 10.224190 0.000000 46 H 8.351939 8.005001 4.767163 7.662251 4.279378 47 H 13.080876 11.118343 4.706560 11.477694 2.452030 48 H 10.373793 10.204385 6.322574 9.286100 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339403874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941044283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3182 2885. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3340 2780. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000003400 -0.000001984 2 9 0.000000099 -0.000003723 -0.000001560 3 9 0.000000461 -0.000000402 -0.000001892 4 8 -0.000000022 0.000001447 0.000000472 5 7 -0.000000925 -0.000001920 0.000002776 6 7 0.000000281 0.000000210 -0.000001147 7 7 -0.000000913 -0.000000305 0.000003832 8 7 -0.000001370 -0.000002518 0.000004684 9 7 -0.000000197 0.000005522 0.000002223 10 6 0.000000035 -0.000000348 -0.000000283 11 6 0.000000452 -0.000000691 -0.000002098 12 6 -0.000000470 -0.000001900 0.000001141 13 6 0.000000100 -0.000000419 -0.000000616 14 6 0.000000939 0.000001004 -0.000003424 15 6 0.000000431 -0.000001069 -0.000001779 16 6 0.000000162 -0.000002057 -0.000001312 17 6 0.000000267 0.000001304 -0.000000521 18 6 0.000000136 -0.000000575 -0.000000899 19 6 0.000000366 -0.000002095 -0.000001696 20 6 0.000000309 0.000001319 -0.000000953 21 6 -0.000000963 -0.000003196 0.000003204 22 6 0.000000133 -0.000002515 -0.000001267 23 6 0.000000310 -0.000000415 -0.000001430 24 6 0.000000120 0.000000721 -0.000000249 25 6 -0.000001353 -0.000000579 0.000004871 26 6 0.000000115 0.000000098 -0.000000116 27 6 0.000000162 0.000002656 0.000000182 28 6 -0.000000043 0.000001333 0.000000448 29 6 0.000000120 0.000003854 0.000000965 30 6 -0.000000044 0.000003219 0.000001007 31 6 -0.000000145 0.000004475 0.000001693 32 1 0.000000586 -0.000001970 -0.000002814 33 1 -0.000000545 -0.000001678 0.000001660 34 1 -0.000000373 -0.000003386 0.000000501 35 1 0.000000880 0.000002317 -0.000002756 36 1 0.000001047 0.000001339 -0.000003691 37 1 0.000001263 0.000000751 -0.000004751 38 1 -0.000000332 0.000001492 0.000001783 39 1 0.000000230 0.000002624 -0.000000100 40 1 0.000000313 -0.000003435 -0.000002169 41 1 0.000000377 0.000002632 -0.000000809 42 1 -0.000000982 -0.000004530 0.000002538 43 1 0.000000063 -0.000003441 -0.000001182 44 1 -0.000001496 0.000000375 0.000005934 45 1 0.000000026 -0.000001376 -0.000000507 46 1 0.000000181 0.000003103 0.000000177 47 1 -0.000000111 0.000000817 0.000000600 48 1 0.000000053 0.000005330 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001941 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 0.000000030 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -5.09D-11 DEPred=-1.38D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00128 0.00216 0.00377 0.00453 0.00613 Eigenvalues --- 0.00849 0.00983 0.01134 0.01549 0.01581 Eigenvalues --- 0.01856 0.01905 0.01962 0.02118 0.02123 Eigenvalues --- 0.02180 0.02187 0.02208 0.02227 0.02236 Eigenvalues --- 0.02247 0.02250 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02329 0.02339 0.02474 Eigenvalues --- 0.02558 0.02664 0.03232 0.03443 0.04140 Eigenvalues --- 0.04872 0.05173 0.05290 0.05527 0.05673 Eigenvalues --- 0.05787 0.06053 0.06374 0.06767 0.07314 Eigenvalues --- 0.07771 0.08031 0.08403 0.09374 0.12771 Eigenvalues --- 0.14932 0.15560 0.15767 0.15975 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16025 Eigenvalues --- 0.16048 0.16152 0.16185 0.17012 0.17739 Eigenvalues --- 0.18190 0.19230 0.21451 0.21995 0.22282 Eigenvalues --- 0.22570 0.23119 0.23311 0.23916 0.24068 Eigenvalues --- 0.24637 0.24748 0.24892 0.25006 0.25155 Eigenvalues --- 0.25337 0.25837 0.26663 0.26894 0.27861 Eigenvalues --- 0.28952 0.29886 0.30212 0.31421 0.32158 Eigenvalues --- 0.33327 0.33520 0.34312 0.34815 0.34989 Eigenvalues --- 0.35009 0.35069 0.35346 0.35438 0.35918 Eigenvalues --- 0.35934 0.35973 0.36037 0.36070 0.36127 Eigenvalues --- 0.36219 0.36334 0.36579 0.36594 0.36925 Eigenvalues --- 0.37726 0.40201 0.41741 0.42939 0.42985 Eigenvalues --- 0.43809 0.44564 0.45254 0.46228 0.46998 Eigenvalues --- 0.47287 0.47623 0.47949 0.48167 0.48377 Eigenvalues --- 0.49140 0.49646 0.50371 0.52503 0.54132 Eigenvalues --- 0.54210 0.54732 0.56488 0.58158 0.60921 Eigenvalues --- 0.66669 0.67130 1.28995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.71388434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62608 0.37392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 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1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 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0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 -0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00000 -0.00000 0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 -0.00000 0.00000 -0.79136 D7 1.33324 0.00000 0.00000 -0.00000 0.00000 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 -0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 -0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 -0.00000 0.00000 0.00000 0.00000 1.96172 D14 -2.24868 0.00000 0.00000 0.00000 0.00000 -2.24868 D15 -0.17876 0.00000 0.00000 0.00000 0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 -0.00000 -0.00000 -0.00000 -0.00000 -3.01411 D19 0.13150 -0.00000 -0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 -0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 -0.00000 0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 -0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 -0.00000 -0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D30 -0.90424 -0.00000 -0.00000 0.00000 0.00000 -0.90424 D31 1.24492 0.00000 -0.00000 0.00000 0.00000 1.24492 D32 -2.98759 -0.00000 -0.00000 0.00000 0.00000 -2.98759 D33 -2.96559 -0.00000 -0.00000 0.00000 0.00000 -2.96559 D34 -0.81643 0.00000 -0.00000 0.00000 0.00000 -0.81643 D35 1.23425 -0.00000 -0.00000 0.00000 0.00000 1.23425 D36 1.19046 0.00000 -0.00000 0.00000 0.00000 1.19046 D37 -2.94357 0.00000 -0.00000 0.00000 0.00000 -2.94356 D38 -0.89289 -0.00000 -0.00000 0.00000 0.00000 -0.89289 D39 1.28855 0.00000 -0.00000 0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 -0.00000 -0.00000 -0.00000 -0.79373 D41 -2.89663 0.00000 -0.00000 0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 -0.00000 0.00000 0.00000 -2.94918 D43 1.25172 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-0.00000 -0.00000 0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 0.00000 0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 -0.00000 0.00000 0.00000 -0.00664 D85 0.00411 0.00000 -0.00000 -0.00000 -0.00000 0.00411 D86 -3.13536 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03075 -0.00000 -0.00001 -0.00000 -0.00001 -3.03076 D90 0.11123 -0.00000 -0.00001 -0.00000 -0.00001 0.11122 D91 0.11733 -0.00000 -0.00001 -0.00000 -0.00001 0.11733 D92 -3.02387 -0.00000 -0.00001 -0.00000 -0.00001 -3.02388 D93 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00363 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01344 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.413966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597336 2.605475 2 9 0 -3.552192 -0.914076 1.745988 3 9 0 -6.931275 -0.946161 -1.482581 4 8 0 -0.781812 0.289163 -1.229432 5 7 0 -2.155321 1.985559 0.792026 6 7 0 1.555544 -1.055266 0.244780 7 7 0 -1.943808 2.720314 -0.320350 8 7 0 -3.759601 3.467980 0.783467 9 7 0 8.629794 0.828589 -1.738312 10 6 0 -1.498919 -0.196726 -0.124173 11 6 0 -0.868846 -1.561536 0.269907 12 6 0 -1.356858 0.807934 1.038783 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487956 -0.938979 15 6 0 0.484338 -1.383578 0.891251 16 6 0 -3.928508 -0.752144 0.455811 17 6 0 -3.410413 -0.241553 -1.794936 18 6 0 2.646538 -0.947039 1.074618 19 6 0 -5.262377 -0.941248 0.156318 20 6 0 -4.740102 -0.422366 -2.148876 21 6 0 -3.247925 2.435173 1.424824 22 6 0 2.385731 -1.203374 2.393208 23 6 0 -5.644075 -0.769086 -1.162300 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930771 3.596649 -0.276160 26 6 0 5.115886 -0.571099 1.249850 27 6 0 4.002988 -0.207978 -0.854856 28 6 0 6.321952 -0.210267 0.681425 29 6 0 5.204962 0.153682 -1.433396 30 6 0 6.373603 0.155445 -0.667372 31 6 0 7.618517 0.527049 -1.258888 32 1 0 -1.530341 -1.997882 1.019778 33 1 0 -0.309780 1.097451 1.110580 34 1 0 -1.677494 0.381432 1.984433 35 1 0 -0.088054 -2.064650 -1.668711 36 1 0 -1.750480 -2.615728 -1.401888 37 1 0 -0.402019 -3.464963 -0.634796 38 1 0 -1.000097 1.231856 -1.316847 39 1 0 -2.680052 0.024161 -2.544451 40 1 0 -5.973703 -1.208745 0.922035 41 1 0 -5.077586 -0.298351 -3.166823 42 1 0 -3.619605 1.987753 2.331483 43 1 0 3.059519 -1.180718 3.232074 44 1 0 -3.047988 4.353596 -1.033121 45 1 0 5.093740 -0.861467 2.290915 46 1 0 3.092476 -0.211831 -1.435477 47 1 0 7.227141 -0.212509 1.271155 48 1 0 5.247031 0.436385 -2.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946633 3.356959 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073114 4.828728 7 N 5.862493 4.479446 6.298305 2.843793 1.349808 8 N 7.011579 4.491312 5.888899 4.798319 2.184344 9 N 9.333277 12.789761 15.664035 9.440777 11.138217 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550790 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371276 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535220 6.235068 9.913312 4.311661 5.633634 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788288 3.378342 5.783899 4.210955 1.340288 22 C 1.712068 5.980093 10.094280 5.038305 5.775311 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055692 5.099749 6.617432 25 C 6.978958 4.982157 6.172245 4.057859 2.082776 26 C 4.700954 8.689036 12.358840 6.455209 7.721175 27 C 4.959418 8.021452 10.977115 4.825118 6.741556 28 C 6.071266 9.956272 13.448884 7.373213 8.757741 29 C 6.274978 9.377437 12.186071 5.991780 7.904558 30 C 6.752637 10.270812 13.375271 7.178702 8.844303 31 C 8.176438 11.657223 14.625896 8.403748 10.092641 32 H 2.792563 2.406220 6.044668 3.293906 4.038597 33 H 3.253361 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433110 3.337617 2.055085 35 H 4.377383 4.998423 6.936521 2.492931 5.170397 36 H 4.823345 4.006358 5.443767 3.066995 5.113609 37 H 3.908461 4.700930 7.049417 3.819856 5.900684 38 H 5.137430 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905701 40 H 6.925842 2.574770 2.601552 5.816207 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424792 42 H 5.645768 2.961075 5.841412 4.859876 2.124632 43 H 2.445002 6.781907 11.049839 6.068065 6.570669 44 H 7.934117 5.977126 6.585541 4.657650 3.120195 45 H 4.433386 8.663247 12.603469 6.945424 7.931022 46 H 4.880080 7.400437 10.050723 3.911977 6.109800 47 H 6.772713 10.812570 14.442369 8.405233 9.648401 48 H 7.094058 9.852399 12.296672 6.157998 8.238356 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834681 12.915992 0.000000 10 C 3.194208 2.957284 4.400518 10.307644 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547399 2.418461 3.593634 10.365612 1.543370 13 C 4.628594 3.288605 4.147158 11.729979 1.526363 14 C 2.979505 5.373904 6.881710 10.002838 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524482 16 C 5.496476 4.074239 4.236194 12.846160 2.558862 17 C 5.429853 3.619115 4.531085 12.087803 2.539147 18 C 1.374995 6.038765 7.785613 6.845785 4.380055 19 C 6.819449 4.964590 4.700313 14.132033 3.846636 20 C 6.765006 4.586851 4.969387 13.434566 3.828263 21 C 6.053841 2.197193 1.319030 12.396239 3.519276 22 C 2.308005 6.442331 7.885297 7.758006 4.737199 23 C 7.341409 5.155266 5.028915 14.374550 4.311337 24 C 2.445362 6.791877 8.700611 5.379526 5.486824 25 C 6.483728 1.320611 1.351415 11.976924 4.057462 26 C 3.731034 7.945955 9.762476 4.820352 6.766368 27 C 2.813730 6.650186 8.743829 4.823101 5.550225 28 C 4.860383 8.826927 10.732083 3.501497 7.862264 29 C 4.194769 7.676678 9.811342 3.503990 6.839508 30 C 5.050894 8.710816 10.759166 2.586587 7.899094 31 C 6.443941 9.855422 11.928196 1.159075 9.216239 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977119 2.711327 4.198532 9.386397 2.147920 34 H 3.942465 3.294437 3.912067 10.968088 2.193712 35 H 2.716933 5.306391 7.078377 9.185671 2.804510 36 H 4.009533 5.447976 6.769331 10.941965 2.747255 37 H 3.226817 6.382291 7.832657 10.061112 3.485010 38 H 3.768409 2.024625 4.126309 9.647541 1.926691 39 H 5.185099 3.571823 4.909211 11.367039 2.702149 40 H 7.561203 5.763772 5.176215 14.983000 4.705574 41 H 7.497358 5.199549 5.614902 13.827614 4.698394 42 H 6.355822 3.221359 2.146397 12.959733 3.911458 43 H 3.346880 7.271248 8.608510 7.731107 5.745606 44 H 7.216740 2.096394 2.142592 12.218575 4.891956 45 H 4.091828 8.317148 9.969863 5.620911 7.052495 46 H 2.428334 5.933392 8.087996 5.642346 4.775003 47 H 5.825005 9.759131 11.597083 3.479686 8.836928 48 H 4.821952 7.846562 10.046386 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479010 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872751 5.810380 20 C 4.704767 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366316 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501131 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144776 6.621381 8.269687 6.568709 4.715925 27 C 5.179959 5.774590 6.983526 5.293241 4.100222 28 C 7.328223 7.754261 9.364837 7.626029 5.958055 29 C 6.537153 7.042528 8.246545 6.554574 5.481920 30 C 7.501972 7.943346 9.359972 7.624940 6.283418 31 C 8.873260 9.269064 10.655295 8.922744 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614237 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703446 3.899322 2.122760 3.538918 4.878437 40 H 5.158419 5.039432 3.415549 5.669553 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749427 6.231315 5.502953 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334588 6.779746 8.538666 6.892022 4.845436 46 H 4.519083 5.192154 6.137574 4.513487 3.686331 47 H 8.268457 8.647562 10.346990 8.606368 6.854277 48 H 6.995148 7.489896 8.494173 6.867075 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190241 6.804902 4.131264 4.812842 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870658 7.705521 1.466535 9.215921 9.074608 25 C 4.521423 4.155543 7.319568 5.120150 4.788864 26 C 9.080987 9.059641 2.503940 10.442278 10.426598 27 C 8.057455 7.472843 2.471646 9.349179 8.840931 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370694 8.632011 3.747967 10.643837 9.987394 30 C 10.402824 9.856773 4.259227 11.716537 11.226894 31 C 11.743522 11.068667 5.686718 13.041325 12.426943 32 H 2.760639 3.813394 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594586 5.440141 5.706281 34 H 2.947668 4.204134 4.614092 4.235903 5.206716 35 H 4.580977 3.791791 4.031489 5.600570 4.956733 36 H 3.415816 2.923452 5.315202 4.191099 3.782416 37 H 4.580931 4.559246 4.307637 5.533361 5.510789 38 H 3.956534 2.865157 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694774 7.032586 4.001136 5.209395 43 H 7.531522 8.246992 2.209022 8.875335 9.505987 44 H 5.390809 4.671950 8.060206 5.861200 5.188253 45 H 9.207634 9.455109 2.734137 10.574122 10.798565 46 H 7.291305 6.512884 2.653293 8.536360 7.867817 47 H 11.198415 11.070650 4.643283 12.560334 12.448114 48 H 9.705402 8.710562 4.612886 10.921136 10.029299 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764664 8.792498 0.000000 24 C 7.847642 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216024 8.073947 0.000000 26 C 8.889410 3.026679 11.028799 1.398222 9.189533 27 C 8.047293 3.762479 9.668256 1.398191 7.930138 28 C 9.956583 4.405712 12.120124 2.416766 10.050993 29 C 9.210099 4.942931 10.891584 2.416757 8.909735 30 C 10.106842 5.207367 12.063345 2.792942 9.928057 31 C 11.354418 6.611674 13.326126 4.220453 11.030670 32 H 4.771386 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768913 6.091358 4.607972 3.877968 34 H 2.645235 4.380468 5.192243 5.889960 4.125361 35 H 6.308974 4.833281 5.727504 4.808718 6.486181 36 H 5.978649 5.788414 4.315967 6.336010 6.422927 37 H 6.866791 4.696290 5.918206 5.337373 7.509299 38 H 3.743990 5.581996 5.059070 5.562384 3.225334 39 H 4.678739 7.179796 3.365265 7.308238 4.239184 40 H 4.578296 8.487903 2.155553 9.943323 5.812651 41 H 5.648277 9.350621 2.135559 9.735986 5.304317 42 H 1.077201 6.800821 4.889290 8.190612 3.140515 43 H 7.491640 1.076197 9.758714 2.940266 8.427011 44 H 3.124390 8.493818 5.744409 8.685439 1.076893 45 H 9.011178 2.731425 11.279801 2.155349 9.531918 46 H 7.442354 4.017645 8.758566 2.137561 7.219976 47 H 10.805593 5.067550 13.111051 3.397111 10.958424 48 H 9.558807 5.880369 11.036007 3.397147 9.038814 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678143 4.915999 6.773047 6.146129 6.979692 34 H 6.899053 6.377839 8.126443 7.687758 8.479582 35 H 6.150584 4.565766 7.074607 5.743901 6.905398 36 H 7.639319 6.260902 8.677016 7.486575 8.615082 37 H 6.509501 5.482742 7.585332 6.720907 7.682283 38 H 6.873414 5.226606 7.725620 6.299111 7.480103 39 H 8.690667 6.897220 9.565423 7.963961 9.247126 40 H 11.112741 10.182987 12.338475 11.505078 12.523705 41 H 11.112527 9.370709 12.031884 10.437428 11.729575 42 H 9.166595 8.548562 10.314482 9.767862 10.593144 43 H 2.920529 4.305735 4.253359 5.305673 5.289061 44 H 9.803745 8.399762 10.562400 9.268802 10.321077 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294434 3.328528 0.000000 34 H 9.846632 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215745 4.674943 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980793 2.482550 4.885741 4.825137 1.768737 38 H 8.647579 4.021465 2.527252 3.475706 3.438398 39 H 10.390674 4.256081 4.486579 4.652263 3.442165 40 H 13.875080 4.513951 6.118342 4.702633 6.487326 41 H 12.865168 5.744474 6.555640 6.209522 5.500871 42 H 11.887801 4.687311 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587261 5.141615 5.891201 44 H 11.334363 6.845358 4.764002 5.173198 7.096413 45 H 4.572043 6.840006 5.867588 6.891179 6.631537 46 H 4.589354 5.530704 4.446569 5.899183 3.688240 47 H 2.664816 8.941153 7.651598 8.952879 8.098476 48 H 2.666825 8.004646 6.646358 8.236610 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023007 4.583689 2.405782 0.000000 40 H 5.021537 6.209501 5.975440 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283761 42 H 6.214799 6.991694 4.554505 5.339774 4.212590 43 H 6.831468 5.670336 6.556956 8.231807 9.323956 44 H 7.098662 8.263757 3.744279 4.600381 6.581951 45 H 7.972301 6.748433 7.384633 9.197660 11.157183 46 H 5.406855 4.841017 4.341366 5.882822 9.420578 47 H 9.670486 8.509711 8.744792 10.619196 13.242984 48 H 7.709272 7.107737 6.403242 7.938094 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389270 7.447212 0.000000 44 H 5.505685 4.152652 9.280202 0.000000 45 H 11.556811 9.167448 2.264014 10.224180 0.000000 46 H 8.351944 8.005011 4.767165 7.662266 4.279379 47 H 13.080876 11.118334 4.706560 11.477686 2.452030 48 H 10.373798 10.204393 6.322575 9.286114 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338795157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940435587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2276 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3129 2897. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003404 -0.000001954 2 9 0.000000074 -0.000003690 -0.000001687 3 9 0.000000437 -0.000000404 -0.000001912 4 8 0.000000007 0.000001426 0.000000454 5 7 -0.000001129 -0.000001859 0.000002981 6 7 0.000000294 0.000000205 -0.000001180 7 7 -0.000000799 -0.000000449 0.000003865 8 7 -0.000001380 -0.000002596 0.000004815 9 7 -0.000000267 0.000005496 0.000002254 10 6 -0.000000009 -0.000000345 -0.000000230 11 6 0.000000419 -0.000000711 -0.000002126 12 6 -0.000000509 -0.000001835 0.000001147 13 6 0.000000047 -0.000000463 -0.000000505 14 6 0.000000950 0.000001020 -0.000003417 15 6 0.000000493 -0.000001040 -0.000001781 16 6 0.000000120 -0.000002069 -0.000001287 17 6 0.000000359 0.000001310 -0.000000464 18 6 0.000000031 -0.000000593 -0.000000948 19 6 0.000000472 -0.000002072 -0.000001706 20 6 0.000000232 0.000001313 -0.000001021 21 6 -0.000000801 -0.000003302 0.000003089 22 6 0.000000116 -0.000002522 -0.000001200 23 6 0.000000305 -0.000000447 -0.000001265 24 6 0.000000122 0.000000724 -0.000000260 25 6 -0.000001438 -0.000000442 0.000004793 26 6 0.000000141 0.000000070 -0.000000062 27 6 0.000000142 0.000002677 0.000000156 28 6 -0.000000013 0.000001309 0.000000467 29 6 0.000000093 0.000003887 0.000000937 30 6 -0.000000114 0.000003202 0.000001030 31 6 0.000000045 0.000004540 0.000001606 32 1 0.000000587 -0.000001972 -0.000002815 33 1 -0.000000536 -0.000001688 0.000001658 34 1 -0.000000351 -0.000003368 0.000000457 35 1 0.000000879 0.000002315 -0.000002755 36 1 0.000001038 0.000001340 -0.000003695 37 1 0.000001266 0.000000746 -0.000004749 38 1 -0.000000335 0.000001511 0.000001764 39 1 0.000000256 0.000002631 -0.000000151 40 1 0.000000331 -0.000003423 -0.000002205 41 1 0.000000375 0.000002634 -0.000000851 42 1 -0.000000951 -0.000004491 0.000002439 43 1 0.000000064 -0.000003441 -0.000001181 44 1 -0.000001495 0.000000408 0.000005899 45 1 0.000000026 -0.000001409 -0.000000516 46 1 0.000000166 0.000003125 0.000000190 47 1 -0.000000093 0.000000790 0.000000599 48 1 0.000000051 0.000005357 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001943 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 0.000000051 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= -5.46D-12 DEPred=-3.41D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00157 0.00260 0.00360 0.00417 0.00608 Eigenvalues --- 0.00850 0.00983 0.01140 0.01558 0.01594 Eigenvalues --- 0.01857 0.01898 0.01963 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02208 0.02227 0.02237 Eigenvalues --- 0.02246 0.02250 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02319 0.02327 0.02332 0.02474 Eigenvalues --- 0.02557 0.02684 0.03249 0.03378 0.04139 Eigenvalues --- 0.04868 0.05067 0.05280 0.05535 0.05675 Eigenvalues --- 0.05787 0.06072 0.06372 0.06790 0.07294 Eigenvalues --- 0.07756 0.08017 0.08405 0.09326 0.12730 Eigenvalues --- 0.14784 0.15569 0.15788 0.15964 0.15998 Eigenvalues --- 0.16000 0.16005 0.16010 0.16022 0.16032 Eigenvalues --- 0.16040 0.16147 0.16185 0.17020 0.17776 Eigenvalues --- 0.18221 0.19383 0.21342 0.21969 0.22304 Eigenvalues --- 0.22540 0.23075 0.23282 0.23939 0.24069 Eigenvalues --- 0.24645 0.24736 0.24886 0.25013 0.25156 Eigenvalues --- 0.25340 0.25836 0.26652 0.26881 0.27762 Eigenvalues --- 0.28875 0.29903 0.30192 0.31362 0.32004 Eigenvalues --- 0.33315 0.33506 0.34296 0.34783 0.34986 Eigenvalues --- 0.35010 0.35063 0.35348 0.35437 0.35918 Eigenvalues --- 0.35934 0.35969 0.36039 0.36066 0.36125 Eigenvalues --- 0.36208 0.36338 0.36579 0.36596 0.36936 Eigenvalues --- 0.37718 0.40167 0.41652 0.42865 0.42955 Eigenvalues --- 0.43840 0.44538 0.45219 0.46213 0.46895 Eigenvalues --- 0.47287 0.47586 0.48092 0.48169 0.48378 Eigenvalues --- 0.49254 0.49697 0.50342 0.52468 0.53849 Eigenvalues --- 0.54158 0.54911 0.56498 0.58050 0.60877 Eigenvalues --- 0.66630 0.67118 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.84923322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56511352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.945473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597326 2.605482 2 9 0 -3.552195 -0.914064 1.745990 3 9 0 -6.931271 -0.946171 -1.482586 4 8 0 -0.781810 0.289161 -1.229430 5 7 0 -2.155323 1.985562 0.792020 6 7 0 1.555544 -1.055264 0.244785 7 7 0 -1.943806 2.720317 -0.320354 8 7 0 -3.759607 3.467979 0.783451 9 7 0 8.629791 0.828591 -1.738318 10 6 0 -1.498918 -0.196725 -0.124170 11 6 0 -0.868846 -1.561533 0.269915 12 6 0 -1.356859 0.807939 1.038783 13 6 0 -2.968061 -0.400399 -0.484617 14 6 0 -0.773311 -2.487959 -0.938966 15 6 0 0.484338 -1.383573 0.891259 16 6 0 -3.928509 -0.752141 0.455812 17 6 0 -3.410409 -0.241562 -1.794937 18 6 0 2.646539 -0.947037 1.074621 19 6 0 -5.262377 -0.941247 0.156317 20 6 0 -4.740097 -0.422378 -2.148879 21 6 0 -3.247932 2.435173 1.424811 22 6 0 2.385733 -1.203368 2.393213 23 6 0 -5.644072 -0.769093 -1.162303 24 6 0 3.940030 -0.573322 0.493292 25 6 0 -2.930772 3.596650 -0.276171 26 6 0 5.115894 -0.571141 1.249839 27 6 0 4.002979 -0.207938 -0.854844 28 6 0 6.321960 -0.210307 0.681412 29 6 0 5.204953 0.153724 -1.433386 30 6 0 6.373602 0.155446 -0.667374 31 6 0 7.618515 0.527051 -1.258892 32 1 0 -1.530341 -1.997876 1.019789 33 1 0 -0.309782 1.097458 1.110580 34 1 0 -1.677495 0.381440 1.984434 35 1 0 -0.088056 -2.064655 -1.668702 36 1 0 -1.750481 -2.615734 -1.401874 37 1 0 -0.402018 -3.464964 -0.634780 38 1 0 -1.000094 1.231853 -1.316848 39 1 0 -2.680047 0.024148 -2.544452 40 1 0 -5.973703 -1.208740 0.922035 41 1 0 -5.077579 -0.298370 -3.166827 42 1 0 -3.619617 1.987752 2.331467 43 1 0 3.059522 -1.180707 3.232078 44 1 0 -3.047986 4.353597 -1.033133 45 1 0 5.093756 -0.861545 2.290894 46 1 0 3.092461 -0.211761 -1.435456 47 1 0 7.227155 -0.212583 1.271132 48 1 0 5.247014 0.436459 -2.475334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423805 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534379 4.239800 6.277420 0.000000 5 N 4.946636 3.356954 6.048022 2.974991 0.000000 6 N 2.557928 5.325651 8.661509 3.073111 4.828729 7 N 5.862494 4.479444 6.298311 2.843795 1.349808 8 N 7.011582 4.491302 5.888896 4.798317 2.184344 9 N 9.333277 12.789762 15.664029 9.440772 11.138216 10 C 3.794070 2.868452 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340578 2.383418 3.809134 12 C 3.550793 2.878356 6.364610 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172330 6.371272 2.792281 4.991859 15 C 1.745330 4.152662 7.798571 2.983034 4.281207 16 C 5.202577 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235072 9.913312 4.311660 5.633638 19 C 6.509655 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788292 3.378331 5.783894 4.210953 1.340287 22 C 1.712068 5.980099 10.094282 5.038304 5.775317 23 C 7.453293 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603867 11.055690 5.099747 6.617435 25 C 6.978960 4.982152 6.172249 4.057859 2.082776 26 C 4.700954 8.689047 12.358842 6.455215 7.721200 27 C 4.959417 8.021447 10.977106 4.825104 6.741534 28 C 6.071266 9.956281 13.448885 7.373217 8.757762 29 C 6.274978 9.377432 12.186062 5.991767 7.904538 30 C 6.752637 10.270814 13.375267 7.178698 8.844304 31 C 8.176438 11.657224 14.625891 8.403744 10.092641 32 H 2.792563 2.406223 6.044668 3.293906 4.038596 33 H 3.253363 3.868230 7.398989 2.520277 2.072735 34 H 3.180031 2.291219 6.433112 3.337617 2.055085 35 H 4.377383 4.998424 6.936515 2.492931 5.170397 36 H 4.823345 4.006358 5.443761 3.066997 5.113608 37 H 3.908459 4.700933 7.049413 3.819856 5.900683 38 H 5.137430 4.527599 6.320611 0.971575 2.519912 39 H 6.387578 4.477586 4.487982 2.324396 3.905704 40 H 6.925846 2.574770 2.601553 5.816207 4.980010 41 H 8.292878 5.180893 2.586984 4.748930 5.424795 42 H 5.645773 2.961058 5.841400 4.859871 2.124632 43 H 2.445003 6.781914 11.049842 6.068063 6.570673 44 H 7.934120 5.977123 6.585548 4.657652 3.120195 45 H 4.433387 8.663264 12.603475 6.945436 7.931064 46 H 4.880078 7.400425 10.050711 3.911949 6.109756 47 H 6.772714 10.812583 14.442373 8.405241 9.648434 48 H 7.094056 9.852389 12.296660 6.157978 8.238320 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834675 12.915992 0.000000 10 C 3.194207 2.957287 4.400516 10.307642 0.000000 11 C 2.476814 4.454009 5.823762 9.998489 1.554026 12 C 3.547401 2.418460 3.593633 10.365611 1.543370 13 C 4.628593 3.288609 4.147154 11.729976 1.526363 14 C 2.979504 5.373907 6.881706 10.002838 2.537746 15 C 1.293521 4.919939 6.446724 8.840629 2.524482 16 C 5.496476 4.074241 4.236187 12.846158 2.558862 17 C 5.429850 3.619122 4.531084 12.087797 2.539147 18 C 1.374995 6.038767 7.785618 6.845785 4.380055 19 C 6.819449 4.964593 4.700307 14.132031 3.846636 20 C 6.765003 4.586859 4.969385 13.434559 3.828263 21 C 6.053842 2.197193 1.319030 12.396241 3.519273 22 C 2.308006 6.442333 7.885304 7.758006 4.737200 23 C 7.341407 5.155272 5.028911 14.374545 4.311336 24 C 2.445362 6.791878 8.700615 5.379526 5.486824 25 C 6.483728 1.320611 1.351415 11.976920 4.057462 26 C 3.731032 7.945978 9.762506 4.820352 6.766375 27 C 2.813731 6.650158 8.743804 4.823101 5.550215 28 C 4.860382 8.826946 10.732110 3.501497 7.862269 29 C 4.194769 7.676652 9.811319 3.503990 6.839499 30 C 5.050894 8.710812 10.759167 2.586587 7.899093 31 C 6.443941 9.855417 11.928197 1.159075 9.216237 32 H 3.318408 4.922223 5.907711 10.900657 2.133958 33 H 2.977122 2.711324 4.198533 9.386398 2.147920 34 H 3.942467 3.294437 3.912067 10.968088 2.193712 35 H 2.716932 5.306393 7.078374 9.185671 2.804510 36 H 4.009533 5.447981 6.769327 10.941965 2.747256 37 H 3.226815 6.382293 7.832654 10.061112 3.485010 38 H 3.768407 2.024627 4.126309 9.647535 1.926692 39 H 5.185094 3.571832 4.909211 11.367031 2.702150 40 H 7.561203 5.763774 5.176207 14.982998 4.705573 41 H 7.497354 5.199559 5.614903 13.827605 4.698394 42 H 6.355823 3.221359 2.146397 12.959737 3.911452 43 H 3.346880 7.271249 8.608517 7.731106 5.745607 44 H 7.216740 2.096394 2.142592 12.218569 4.891957 45 H 4.091825 8.317189 9.969914 5.620911 7.052508 46 H 2.428337 5.933340 8.087946 5.642346 4.774983 47 H 5.825004 9.759162 11.597125 3.479686 8.836938 48 H 4.821953 7.846518 10.046343 3.484270 7.171924 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063834 1.389456 3.861832 4.479011 17 C 3.530649 3.653558 1.392063 3.568371 4.867123 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704766 4.808447 2.431124 4.633131 6.120544 21 C 4.792442 2.524493 3.429973 5.995701 5.366316 22 C 3.902430 4.459466 6.131050 4.767929 2.429741 23 C 5.047969 5.070700 2.785001 5.169980 6.492466 24 C 4.914443 5.501134 6.979106 5.285147 3.571650 25 C 5.581810 3.461678 4.002655 6.489715 6.150487 26 C 6.144774 6.621401 8.269693 6.568698 4.715924 27 C 5.179960 5.774573 6.983517 5.293252 4.100222 28 C 7.328222 7.754277 9.364841 7.626020 5.958054 29 C 6.537153 7.042513 8.246536 6.554584 5.481921 30 C 7.501972 7.943346 9.359969 7.624940 6.283418 31 C 8.873259 9.269064 10.655292 8.922745 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155804 2.614238 34 H 2.714523 1.085801 2.893621 4.194910 2.997304 35 H 2.149651 4.146339 3.530755 1.086864 2.710148 36 H 2.164139 4.222947 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730915 39 H 3.703444 3.899323 2.122761 3.538913 4.878434 40 H 5.158419 5.039431 3.415548 5.669551 6.460481 41 H 5.578550 5.723184 3.413903 5.318308 6.969983 42 H 4.941069 2.860606 3.749417 6.231307 5.502953 43 H 4.934725 5.316924 7.124216 5.813529 3.485995 44 H 6.437029 4.441220 4.786203 7.210402 7.006833 45 H 6.334585 6.779778 8.538677 6.892002 4.845433 46 H 4.519086 5.192119 6.137557 4.513510 3.686333 47 H 8.268454 8.647587 10.346997 8.606354 6.854276 48 H 6.995149 7.489871 8.494159 6.867092 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739338 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400164 4.190237 6.804908 4.131256 4.812838 22 C 6.620180 7.215326 1.368360 7.972829 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870659 7.705518 1.466535 9.215922 9.074605 25 C 4.521422 4.155548 7.319571 5.120150 4.788870 26 C 9.080995 9.059643 2.503940 10.442283 10.426599 27 C 8.057448 7.472832 2.471646 9.349172 8.840921 28 C 10.267258 10.042524 3.769098 11.619245 11.420360 29 C 9.370687 8.632000 3.747967 10.643830 9.987384 30 C 10.402823 9.856768 4.259227 11.716536 11.226889 31 C 11.743521 11.068661 5.686718 13.041322 12.426937 32 H 2.760641 3.813394 4.307388 3.973681 4.777571 33 H 4.116420 4.455209 3.594591 5.440141 5.706282 34 H 2.947669 4.204136 4.614096 4.235905 5.206719 35 H 4.580975 3.791785 4.031488 5.600566 4.956726 36 H 3.415813 2.923448 5.315201 4.191095 3.782410 37 H 4.580931 4.559243 4.307634 5.533359 5.510785 38 H 3.956534 2.865160 4.874897 5.005960 4.173293 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159808 8.835873 3.389798 1.079580 42 H 3.334743 4.694765 7.032593 4.001122 5.209386 43 H 7.531527 8.246992 2.209022 8.875339 9.505988 44 H 5.390809 4.671957 8.060208 5.861202 5.188262 45 H 9.207646 9.455116 2.734136 10.574132 10.798570 46 H 7.291291 6.512867 2.653293 8.536347 7.867802 47 H 11.198424 11.070654 4.643284 12.560341 12.448116 48 H 9.705390 8.710547 4.612886 10.921125 10.029285 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764658 8.792500 0.000000 24 C 7.847647 2.534264 9.728017 0.000000 25 C 2.083977 7.644018 5.216027 8.073949 0.000000 26 C 8.889439 3.026681 11.028802 1.398222 9.189560 27 C 8.047271 3.762478 9.668248 1.398191 7.930110 28 C 9.956608 4.405713 12.120125 2.416766 10.051016 29 C 9.210080 4.942930 10.891575 2.416757 8.909708 30 C 10.106845 5.207366 12.063341 2.792941 9.928056 31 C 11.354420 6.611673 13.326122 4.220453 11.030667 32 H 4.771382 4.225301 4.816037 5.677280 5.910959 33 H 3.243602 3.768919 6.091359 4.607977 3.877967 34 H 2.645235 4.380473 5.192245 5.889963 4.125361 35 H 6.308969 4.833280 5.727498 4.808717 6.486181 36 H 5.978643 5.788413 4.315962 6.336009 6.422928 37 H 6.866787 4.696287 5.918203 5.337370 7.509300 38 H 3.743988 5.581996 5.059071 5.562381 3.225335 39 H 4.678737 7.179795 3.365266 7.308233 4.239190 40 H 4.578287 8.487907 2.155553 9.943323 5.812650 41 H 5.648275 9.350621 2.135559 9.735982 5.304324 42 H 1.077200 6.800831 4.889278 8.190620 3.140515 43 H 7.491648 1.076197 9.758717 2.940265 8.427014 44 H 3.124390 8.493822 5.744414 8.685440 1.076893 45 H 9.011227 2.731428 11.279808 2.155349 9.531965 46 H 7.442310 4.017642 8.758553 2.137561 7.219922 47 H 10.805632 5.067552 13.111056 3.397111 10.958461 48 H 9.558771 5.880367 11.035994 3.397147 9.038767 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801539 6.110299 8.060305 7.484091 8.363947 33 H 5.678167 4.915979 6.773067 6.146112 6.979693 34 H 6.899071 6.377825 8.126458 7.687746 8.479583 35 H 6.150574 4.565778 7.074598 5.743911 6.905398 36 H 7.639310 6.260912 8.677007 7.486584 8.615082 37 H 6.509482 5.482759 7.585317 6.720922 7.682282 38 H 6.873426 5.226585 7.725629 6.299091 7.480097 39 H 8.690668 6.897207 9.565421 7.963948 9.247119 40 H 11.112748 10.182981 12.338480 11.505071 12.523704 41 H 11.112527 9.370698 12.031882 10.437417 11.729568 42 H 9.166625 8.548544 10.314509 9.767846 10.593150 43 H 2.920533 4.305731 4.253360 5.305670 5.289060 44 H 9.803772 8.399732 10.562422 9.268772 10.321074 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294435 3.328527 0.000000 34 H 9.846632 2.571641 1.773962 0.000000 35 H 8.141014 3.051660 4.215747 4.674943 0.000000 36 H 9.883098 2.508917 4.709122 4.522771 1.771593 37 H 8.980793 2.482551 4.885742 4.825137 1.768737 38 H 8.647573 4.021465 2.527251 3.475706 3.438398 39 H 10.390666 4.256080 4.486580 4.652265 3.442158 40 H 13.875078 4.513952 6.118341 4.702634 6.487322 41 H 12.865160 5.744474 6.555642 6.209525 5.500863 42 H 11.887806 4.687303 3.638434 2.544112 6.700394 43 H 6.623418 5.160313 4.587265 5.141620 5.891201 44 H 11.334357 6.845359 4.764001 5.173198 7.096414 45 H 4.572044 6.840001 5.867628 6.891210 6.631519 46 H 4.589355 5.530708 4.446528 5.899154 3.688267 47 H 2.664816 8.941150 7.651627 8.952902 8.098463 48 H 2.666825 8.004649 6.646328 8.236588 5.947201 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023004 4.583684 2.405785 0.000000 40 H 5.021533 6.209500 5.975440 4.938088 0.000000 41 H 4.422083 6.188655 4.731796 2.497906 4.283761 42 H 6.214788 6.991686 4.554502 5.339768 4.212574 43 H 6.831467 5.670333 6.556955 8.231805 9.323961 44 H 7.098666 8.263759 3.744281 4.600390 6.581952 45 H 7.972283 6.748399 7.384655 9.197664 11.157194 46 H 5.406876 4.841053 4.341325 5.882803 9.420566 47 H 9.670473 8.509687 8.744808 10.619198 13.242993 48 H 7.709289 7.107763 6.403210 7.938077 11.838636 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447223 0.000000 44 H 5.505696 4.152652 9.280205 0.000000 45 H 11.556814 9.167498 2.264023 10.224227 0.000000 46 H 8.351929 8.004971 4.767160 7.662209 4.279378 47 H 13.080877 11.118374 4.706563 11.477724 2.452031 48 H 10.373783 10.204362 6.322571 9.286062 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339928475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941568860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003462 -0.000002094 2 9 0.000000157 -0.000003800 -0.000001279 3 9 0.000000542 -0.000000396 -0.000001818 4 8 -0.000000086 0.000001472 0.000000542 5 7 -0.000000447 -0.000001901 0.000002370 6 7 0.000000331 0.000000210 -0.000001132 7 7 -0.000001155 -0.000000062 0.000003669 8 7 -0.000001380 -0.000002333 0.000004437 9 7 -0.000000009 0.000005596 0.000002135 10 6 0.000000112 -0.000000340 -0.000000424 11 6 0.000000542 -0.000000631 -0.000002056 12 6 -0.000000358 -0.000002024 0.000001119 13 6 0.000000284 -0.000000281 -0.000000942 14 6 0.000000960 0.000001011 -0.000003445 15 6 0.000000170 -0.000001100 -0.000001702 16 6 0.000000228 -0.000002032 -0.000001286 17 6 0.000000071 0.000001278 -0.000000631 18 6 0.000000399 -0.000000555 -0.000000835 19 6 0.000000159 -0.000002144 -0.000001657 20 6 0.000000481 0.000001334 -0.000000799 21 6 -0.000001390 -0.000003015 0.000003440 22 6 0.000000198 -0.000002428 -0.000001406 23 6 0.000000272 -0.000000346 -0.000001867 24 6 0.000000143 0.000000704 -0.000000186 25 6 -0.000001121 -0.000000892 0.000005055 26 6 -0.000000118 0.000000088 -0.000000191 27 6 0.000000113 0.000002576 0.000000369 28 6 -0.000000049 0.000001304 0.000000611 29 6 -0.000000042 0.000003846 0.000000854 30 6 0.000000065 0.000003255 0.000001003 31 6 -0.000000279 0.000004401 0.000001761 32 1 0.000000567 -0.000001976 -0.000002810 33 1 -0.000000566 -0.000001659 0.000001667 34 1 -0.000000415 -0.000003440 0.000000596 35 1 0.000000866 0.000002301 -0.000002742 36 1 0.000001057 0.000001337 -0.000003688 37 1 0.000001263 0.000000750 -0.000004747 38 1 -0.000000359 0.000001454 0.000001822 39 1 0.000000148 0.000002590 0.000000013 40 1 0.000000225 -0.000003459 -0.000002097 41 1 0.000000413 0.000002614 -0.000000698 42 1 -0.000001054 -0.000004611 0.000002777 43 1 0.000000035 -0.000003443 -0.000001200 44 1 -0.000001475 0.000000274 0.000006023 45 1 0.000000044 -0.000001340 -0.000000560 46 1 0.000000209 0.000003102 0.000000164 47 1 -0.000000092 0.000000834 0.000000593 48 1 0.000000075 0.000005339 0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006023 RMS 0.000001943 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 0.000000074 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 5.28D-11 DEPred=-5.95D-12 R=-8.87D+00 Trust test=-8.87D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00230 0.00381 0.00472 0.00607 Eigenvalues --- 0.00854 0.00984 0.01142 0.01556 0.01583 Eigenvalues --- 0.01855 0.01899 0.01963 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02206 0.02225 0.02236 Eigenvalues --- 0.02247 0.02249 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02329 0.02339 0.02474 Eigenvalues --- 0.02558 0.02662 0.03242 0.03451 0.04139 Eigenvalues --- 0.04870 0.05177 0.05290 0.05530 0.05673 Eigenvalues --- 0.05786 0.06047 0.06428 0.06787 0.07315 Eigenvalues --- 0.07782 0.08008 0.08407 0.09341 0.12692 Eigenvalues --- 0.14742 0.15570 0.15750 0.15962 0.15998 Eigenvalues --- 0.16000 0.16005 0.16007 0.16022 0.16025 Eigenvalues --- 0.16042 0.16152 0.16182 0.17003 0.17755 Eigenvalues --- 0.18196 0.19295 0.21474 0.21948 0.22265 Eigenvalues --- 0.22525 0.23094 0.23262 0.23918 0.24041 Eigenvalues --- 0.24593 0.24739 0.24869 0.25009 0.25153 Eigenvalues --- 0.25333 0.25834 0.26666 0.26902 0.27791 Eigenvalues --- 0.28848 0.29897 0.30225 0.31370 0.31952 Eigenvalues --- 0.33330 0.33529 0.34238 0.34826 0.34992 Eigenvalues --- 0.35007 0.35067 0.35345 0.35441 0.35919 Eigenvalues --- 0.35934 0.35971 0.36035 0.36068 0.36126 Eigenvalues --- 0.36204 0.36335 0.36578 0.36598 0.36905 Eigenvalues --- 0.37650 0.40174 0.41706 0.42873 0.42949 Eigenvalues --- 0.43751 0.44472 0.45156 0.46247 0.47033 Eigenvalues --- 0.47285 0.47721 0.47995 0.48171 0.48391 Eigenvalues --- 0.49280 0.49611 0.50409 0.52482 0.54046 Eigenvalues --- 0.54244 0.54723 0.56622 0.58059 0.60881 Eigenvalues --- 0.66636 0.66956 1.28959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.18479555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38048853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91654 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07512 A40 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-0.00001 -0.00001 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00001 -0.00001 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00001 0.00001 3.13814 D106 -0.00115 -0.00000 0.00000 0.00001 0.00001 -0.00114 D107 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D108 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.861079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597290 2.605476 2 9 0 -3.552200 -0.914124 1.745974 3 9 0 -6.931263 -0.946178 -1.482617 4 8 0 -0.781814 0.289203 -1.229405 5 7 0 -2.155354 1.985556 0.792060 6 7 0 1.555554 -1.055256 0.244775 7 7 0 -1.943825 2.720338 -0.320295 8 7 0 -3.759653 3.467957 0.783493 9 7 0 8.629824 0.828495 -1.738343 10 6 0 -1.498924 -0.196709 -0.124159 11 6 0 -0.868839 -1.561519 0.269905 12 6 0 -1.356885 0.807935 1.038812 13 6 0 -2.968062 -0.400392 -0.484618 14 6 0 -0.773298 -2.487924 -0.938992 15 6 0 0.484345 -1.383556 0.891248 16 6 0 -3.928510 -0.752169 0.455798 17 6 0 -3.410407 -0.241522 -1.794934 18 6 0 2.646546 -0.947019 1.074613 19 6 0 -5.262375 -0.941283 0.156293 20 6 0 -4.740092 -0.422341 -2.148886 21 6 0 -3.247980 2.435144 1.424840 22 6 0 2.385735 -1.203336 2.393207 23 6 0 -5.644067 -0.769095 -1.162323 24 6 0 3.940041 -0.573321 0.493283 25 6 0 -2.930800 3.596659 -0.276111 26 6 0 5.115885 -0.571025 1.249862 27 6 0 4.003017 -0.208069 -0.854888 28 6 0 6.321955 -0.210216 0.681431 29 6 0 5.204996 0.153567 -1.433434 30 6 0 6.373625 0.155400 -0.667391 31 6 0 7.618544 0.526979 -1.258913 32 1 0 -1.530327 -1.997879 1.019773 33 1 0 -0.309810 1.097462 1.110625 34 1 0 -1.677527 0.381419 1.984452 35 1 0 -0.088051 -2.064601 -1.668723 36 1 0 -1.750469 -2.615701 -1.401898 37 1 0 -0.401994 -3.464930 -0.634823 38 1 0 -1.000095 1.231898 -1.316801 39 1 0 -2.680045 0.024218 -2.544439 40 1 0 -5.973700 -1.208806 0.922001 41 1 0 -5.077573 -0.298307 -3.166832 42 1 0 -3.619677 1.987700 2.331481 43 1 0 3.059522 -1.180675 3.232073 44 1 0 -3.048010 4.353621 -1.033059 45 1 0 5.093726 -0.861314 2.290948 46 1 0 3.092516 -0.211975 -1.435525 47 1 0 7.227133 -0.212402 1.271178 48 1 0 5.247078 0.436197 -2.475410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534356 4.239801 6.277420 0.000000 5 N 4.946607 3.356974 6.048018 2.974987 0.000000 6 N 2.557928 5.325660 8.661514 3.073120 4.828758 7 N 5.862459 4.479470 6.298323 2.843794 1.349809 8 N 7.011558 4.491329 5.888884 4.798309 2.184344 9 N 9.333279 12.789796 15.664045 9.440804 11.138304 10 C 3.794053 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550765 2.878363 6.364606 2.396789 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952970 4.172311 6.371266 2.792283 4.991858 15 C 1.745331 4.152664 7.798575 2.983027 4.281211 16 C 5.202571 1.353659 3.579332 3.718341 3.279069 17 C 6.194439 3.607011 3.604234 2.740620 3.636973 18 C 2.535220 6.235082 9.913316 4.311658 5.633656 19 C 6.509653 2.335064 2.339067 4.848679 4.315573 20 C 7.344469 4.101569 2.349372 4.125495 4.596521 21 C 5.788272 3.378353 5.783876 4.210945 1.340287 22 C 1.712068 5.980102 10.094284 5.038288 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855804 24 C 3.974141 7.603884 11.055697 5.099756 6.617474 25 C 6.978928 4.982181 6.172255 4.057854 2.082777 26 C 4.700953 8.689046 12.358840 6.455199 7.721179 27 C 4.959420 8.021489 10.977127 4.825158 6.741659 28 C 6.071266 9.956288 13.448886 7.373211 8.757764 29 C 6.274981 9.377477 12.186084 5.991821 7.904668 30 C 6.752639 10.270842 13.375279 7.178723 8.844374 31 C 8.176441 11.657256 14.625905 8.403773 10.092721 32 H 2.792564 2.406213 6.044678 3.293907 4.038597 33 H 3.253322 3.868234 7.398986 2.520280 2.072735 34 H 3.180015 2.291222 6.433103 3.337617 2.055085 35 H 4.377395 4.998407 6.936501 2.492930 5.170394 36 H 4.823354 4.006332 5.443752 3.067005 5.113605 37 H 3.908484 4.700914 7.049412 3.819856 5.900683 38 H 5.137394 4.527608 6.320622 0.971575 2.519905 39 H 6.387570 4.477586 4.487982 2.324396 3.905685 40 H 6.925844 2.574769 2.601555 5.816207 4.980020 41 H 8.292877 5.180893 2.586983 4.748930 5.424778 42 H 5.645762 2.961073 5.841369 4.859863 2.124632 43 H 2.445002 6.781917 11.049845 6.068047 6.570664 44 H 7.934085 5.977154 6.585562 4.657648 3.120196 45 H 4.433385 8.663245 12.603466 6.945398 7.930984 46 H 4.880084 7.400486 10.050742 3.912045 6.109944 47 H 6.772712 10.812579 14.442368 8.405222 9.648402 48 H 7.094061 9.852448 12.296689 6.158057 8.238500 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000079 2.252669 0.000000 9 N 7.584628 10.834758 12.916098 0.000000 10 C 3.194221 2.957291 4.400513 10.307675 0.000000 11 C 2.476815 4.454012 5.823762 9.998491 1.554026 12 C 3.547432 2.418461 3.593634 10.365682 1.543369 13 C 4.628603 3.288619 4.147149 11.730003 1.526363 14 C 2.979495 5.373910 6.881700 10.002815 2.537745 15 C 1.293520 4.919938 6.446729 8.840631 2.524482 16 C 5.496484 4.074261 4.236197 12.846186 2.558862 17 C 5.429857 3.619121 4.531059 12.087817 2.539147 18 C 1.374995 6.038773 7.785638 6.845787 4.380062 19 C 6.819456 4.964613 4.700314 14.132055 3.846636 20 C 6.765009 4.586860 4.969359 13.434575 3.828263 21 C 6.053873 2.197193 1.319030 12.396341 3.519268 22 C 2.308005 6.442313 7.885300 7.758009 4.737193 23 C 7.341413 5.155283 5.028899 14.374563 4.311336 24 C 2.445362 6.791904 8.700657 5.379527 5.486839 25 C 6.483750 1.320611 1.351415 11.977015 4.057463 26 C 3.731037 7.945940 9.762482 4.820352 6.766368 27 C 2.813727 6.650284 8.743942 4.823101 5.550265 28 C 4.860385 8.826932 10.732111 3.501498 7.862271 29 C 4.194767 7.676785 9.811467 3.503990 6.839550 30 C 5.050895 8.710875 10.759248 2.586587 7.899120 31 C 6.443943 9.855491 11.928292 1.159075 9.216268 32 H 3.318406 4.922228 5.907714 10.900655 2.133958 33 H 2.977159 2.711321 4.198533 9.386481 2.147920 34 H 3.942503 3.294437 3.912067 10.968162 2.193712 35 H 2.716927 5.306392 7.078363 9.185652 2.804507 36 H 4.009527 5.447987 6.769317 10.941946 2.747256 37 H 3.226796 6.382296 7.832650 10.061064 3.485010 38 H 3.768413 2.024624 4.126301 9.647579 1.926693 39 H 5.185102 3.571820 4.909177 11.367049 2.702150 40 H 7.561209 5.763798 5.176224 14.983023 4.705573 41 H 7.497360 5.199554 5.614866 13.827618 4.698394 42 H 6.355858 3.221359 2.146397 12.959842 3.911445 43 H 3.346879 7.271224 8.608512 7.731111 5.745599 44 H 7.216759 2.096395 2.142591 12.218664 4.891960 45 H 4.091834 8.317088 9.969822 5.620911 7.052480 46 H 2.428329 5.933542 8.088150 5.642345 4.775063 47 H 5.825008 9.759110 11.597084 3.479688 8.836927 48 H 4.821949 7.846712 10.046553 3.484271 7.171993 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062880 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861818 4.479012 17 C 3.530655 3.653551 1.392063 3.568376 4.867126 18 C 3.658291 4.371339 5.852677 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872736 5.810384 20 C 4.704771 4.808439 2.431123 4.633134 6.120547 21 C 4.792442 2.524493 3.429963 5.995694 5.366324 22 C 3.902429 4.459461 6.131047 4.767935 2.429741 23 C 5.047971 5.070695 2.785000 5.169974 6.492469 24 C 4.914444 5.501172 6.979117 5.285138 3.571651 25 C 5.581811 3.461678 4.002659 6.489713 6.150487 26 C 6.144779 6.621391 8.269687 6.568718 4.715927 27 C 5.179958 5.774678 6.983554 5.293203 4.100221 28 C 7.328226 7.754285 9.364842 7.626031 5.958057 29 C 6.537152 7.042619 8.246576 6.554537 5.481919 30 C 7.501974 7.943407 9.359991 7.624922 6.283419 31 C 8.873262 9.269131 10.655317 8.922724 7.692212 32 H 1.090999 2.811234 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714527 1.085801 2.893616 4.194912 2.997320 35 H 2.149651 4.146342 3.530745 1.086864 2.710150 36 H 2.164139 4.222945 2.689151 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419909 2.688827 3.745831 3.730904 39 H 3.703453 3.899315 2.122760 3.538927 4.878436 40 H 5.158415 5.039432 3.415548 5.669534 6.460483 41 H 5.578558 5.723175 3.413902 5.318315 6.969986 42 H 4.941069 2.860606 3.749399 6.231298 5.502966 43 H 4.934724 5.316917 7.124212 5.813536 3.485995 44 H 6.437032 4.441221 4.786211 7.210402 7.006831 45 H 6.334594 6.779721 8.538656 6.892050 4.845440 46 H 4.519081 5.192275 6.137616 4.513425 3.686330 47 H 8.268460 8.647569 10.346988 8.606379 6.854279 48 H 6.995145 7.490011 8.494213 6.867022 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739341 0.000000 19 C 1.380096 2.779702 7.962059 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400166 4.190211 6.804933 4.131254 4.812810 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870672 7.705525 1.466535 9.215933 9.074610 25 C 4.521441 4.155536 7.319581 5.120169 4.788860 26 C 9.080992 9.059636 2.503940 10.442282 10.426594 27 C 8.057484 7.472862 2.471646 9.349202 8.840944 28 C 10.267261 10.042522 3.769099 11.619249 11.420358 29 C 9.370725 8.632031 3.747967 10.643862 9.987408 30 C 10.402846 9.856784 4.259228 11.716555 11.226901 31 C 11.743547 11.068680 5.686719 13.041345 12.426952 32 H 2.760641 3.813407 4.307387 3.973685 4.777584 33 H 4.116421 4.455205 3.594613 5.440141 5.706278 34 H 2.947665 4.204128 4.614127 4.235899 5.206709 35 H 4.580959 3.791780 4.031489 5.600550 4.956718 36 H 3.415793 2.923457 5.315200 4.191076 3.782415 37 H 4.580920 4.559251 4.307626 5.533350 5.510791 38 H 3.956544 2.865167 4.874888 5.005972 4.173302 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858478 8.625571 1.078824 3.401568 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334734 4.694734 7.032627 4.001105 5.209349 43 H 7.531527 8.246987 2.209022 8.875342 9.505986 44 H 5.390832 4.671950 8.060213 5.861227 5.188258 45 H 9.207629 9.455098 2.734138 10.574119 10.798556 46 H 7.291345 6.512915 2.653294 8.536392 7.867839 47 H 11.198418 11.070644 4.643283 12.560337 12.448108 48 H 9.705442 8.710591 4.612886 10.921168 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776061 0.000000 23 C 4.764640 8.792501 0.000000 24 C 7.847694 2.534265 9.728025 0.000000 25 C 2.083977 7.644001 5.216033 8.073980 0.000000 26 C 8.889426 3.026677 11.028800 1.398222 9.189523 27 C 8.047403 3.762483 9.668272 1.398191 7.930244 28 C 9.956618 4.405712 12.120126 2.416767 10.051004 29 C 9.210219 4.942935 10.891601 2.416757 8.909852 30 C 10.106925 5.207369 12.063356 2.792943 9.928126 31 C 11.354512 6.611676 13.326139 4.220454 11.030752 32 H 4.771383 4.225300 4.816047 5.677278 5.910964 33 H 3.243603 3.768905 6.091356 4.608021 3.877965 34 H 2.645236 4.380482 5.192236 5.890007 4.125362 35 H 6.308961 4.833288 5.727485 4.808712 6.486174 36 H 5.978631 5.788418 4.315953 6.336003 6.422928 37 H 6.866783 4.696297 5.918201 5.337349 7.509299 38 H 3.743980 5.581968 5.059082 5.562388 3.225330 39 H 4.678706 7.179788 3.365266 7.308238 4.239165 40 H 4.578293 8.487911 2.155554 9.943335 5.812676 41 H 5.648240 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800844 4.889248 8.190673 3.140515 43 H 7.491649 1.076197 9.758718 2.940267 8.426995 44 H 3.124390 8.493800 5.744427 8.685466 1.076893 45 H 9.011151 2.731420 11.279796 2.155350 9.531860 46 H 7.442500 4.017651 8.758590 2.137561 7.220130 47 H 10.805605 5.067548 13.111050 3.397111 10.958407 48 H 9.558961 5.880373 11.036030 3.397147 9.038978 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447353 2.448490 1.427513 32 H 6.801543 6.110292 8.060307 7.484085 8.363946 33 H 5.678151 4.916109 6.773075 6.146240 6.979765 34 H 6.899074 6.377926 8.126477 7.687848 8.479647 35 H 6.150598 4.565729 7.074613 5.743865 6.905384 36 H 7.639329 6.260872 8.677019 7.486544 8.615069 37 H 6.509509 5.482672 7.585327 6.720836 7.682243 38 H 6.873391 5.226663 7.725610 6.299172 7.480129 39 H 8.690659 6.897236 9.565417 7.963978 9.247132 40 H 11.112747 10.183010 12.338485 11.505103 12.523724 41 H 11.112521 9.370717 12.031880 10.437437 11.729577 42 H 9.166625 8.548673 10.314531 9.767983 10.593235 43 H 2.920525 4.305740 4.253356 5.305679 5.289064 44 H 9.803726 8.399865 10.562402 9.268919 10.321142 45 H 1.081027 3.393031 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294514 3.328521 0.000000 34 H 9.846702 2.571640 1.773962 0.000000 35 H 8.140997 3.051660 4.215756 4.674948 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980749 2.482552 4.885745 4.825141 1.768737 38 H 8.647612 4.021466 2.527244 3.475702 3.438398 39 H 10.390682 4.256094 4.486575 4.652257 3.442162 40 H 13.875101 4.513952 6.118341 4.702629 6.487303 41 H 12.865171 5.744489 6.555636 6.209514 5.500859 42 H 11.887903 4.687302 3.638438 2.544113 6.700385 43 H 6.623422 5.160311 4.587249 5.141627 5.891209 44 H 11.334441 6.845366 4.763999 5.173199 7.096407 45 H 4.572043 6.840011 5.867553 6.891168 6.631570 46 H 4.589354 5.530698 4.446721 5.899294 3.688172 47 H 2.664817 8.941155 7.651604 8.952897 8.098493 48 H 2.666825 8.004639 6.646497 8.236719 5.947128 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921011 4.783619 0.000000 39 H 3.023026 4.583699 2.405788 0.000000 40 H 5.021508 6.209485 5.975451 4.938089 0.000000 41 H 4.422095 6.188667 4.731804 2.497906 4.283761 42 H 6.214769 6.991681 4.554493 5.339734 4.212566 43 H 6.831472 5.670344 6.556925 8.231798 9.323965 44 H 7.098669 8.263759 3.744278 4.600369 6.581984 45 H 7.972327 6.748474 7.384582 9.197644 11.157182 46 H 5.406805 4.840913 4.341466 5.882851 9.420609 47 H 9.670498 8.509722 8.744766 10.619186 13.242989 48 H 7.709227 7.107641 6.403334 7.938121 11.838678 41 42 43 44 45 41 H 0.000000 42 H 6.130476 0.000000 43 H 10.389267 7.447238 0.000000 44 H 5.505683 4.152651 9.280179 0.000000 45 H 11.556802 9.167438 2.264000 10.224111 0.000000 46 H 8.351960 8.005150 4.767173 7.662421 4.279379 47 H 13.080868 11.118362 4.706554 11.477658 2.452029 48 H 10.373812 10.204543 6.322582 9.286283 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326346962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927987378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000005 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2423 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000003496 -0.000002212 2 9 0.000000103 -0.000003724 -0.000001548 3 9 0.000000685 -0.000000382 -0.000001714 4 8 0.000000108 0.000001316 0.000000557 5 7 -0.000000556 -0.000001556 0.000002348 6 7 0.000000516 0.000000286 -0.000001513 7 7 -0.000000988 -0.000000479 0.000003766 8 7 -0.000001386 -0.000002462 0.000004649 9 7 0.000000087 0.000005740 0.000002116 10 6 -0.000000011 -0.000000323 -0.000000488 11 6 0.000000456 -0.000000693 -0.000002101 12 6 -0.000000261 -0.000001781 0.000001240 13 6 0.000000345 -0.000000298 -0.000000802 14 6 0.000000973 0.000000971 -0.000003442 15 6 -0.000000021 -0.000001149 -0.000001254 16 6 -0.000000188 -0.000002189 -0.000001183 17 6 0.000000186 0.000001243 -0.000000564 18 6 0.000000096 -0.000000706 -0.000000882 19 6 0.000000722 -0.000002074 -0.000001390 20 6 0.000000317 0.000001322 -0.000000779 21 6 -0.000001472 -0.000003118 0.000003530 22 6 0.000000273 -0.000002311 -0.000001238 23 6 -0.000000004 -0.000000390 -0.000001997 24 6 0.000000282 0.000000736 -0.000000102 25 6 -0.000001243 -0.000000780 0.000005125 26 6 -0.000000078 -0.000000002 -0.000000021 27 6 0.000000174 0.000002687 0.000000182 28 6 0.000000216 0.000001385 0.000000465 29 6 0.000000008 0.000003932 0.000000794 30 6 0.000000115 0.000003350 0.000000997 31 6 -0.000000648 0.000004073 0.000001905 32 1 0.000000560 -0.000001929 -0.000002904 33 1 -0.000000606 -0.000001654 0.000001708 34 1 -0.000000421 -0.000003440 0.000000455 35 1 0.000000888 0.000002292 -0.000002775 36 1 0.000001074 0.000001338 -0.000003672 37 1 0.000001272 0.000000755 -0.000004732 38 1 -0.000000491 0.000001540 0.000001706 39 1 0.000000196 0.000002623 -0.000000057 40 1 0.000000166 -0.000003430 -0.000002219 41 1 0.000000427 0.000002606 -0.000000803 42 1 -0.000000968 -0.000004516 0.000002613 43 1 0.000000020 -0.000003447 -0.000001189 44 1 -0.000001394 0.000000281 0.000005928 45 1 0.000000016 -0.000001408 -0.000000615 46 1 0.000000188 0.000003115 0.000000193 47 1 -0.000000148 0.000000806 0.000000563 48 1 0.000000060 0.000005342 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000086 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -4.82D-11 DEPred=-3.86D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00247 0.00392 0.00412 0.00612 Eigenvalues --- 0.00852 0.00985 0.01143 0.01563 0.01586 Eigenvalues --- 0.01857 0.01899 0.01963 0.02118 0.02124 Eigenvalues --- 0.02180 0.02186 0.02207 0.02228 0.02237 Eigenvalues --- 0.02247 0.02249 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02319 0.02329 0.02337 0.02474 Eigenvalues --- 0.02558 0.02664 0.03252 0.03461 0.04136 Eigenvalues --- 0.04873 0.05128 0.05302 0.05531 0.05674 Eigenvalues --- 0.05787 0.06061 0.06460 0.06797 0.07300 Eigenvalues --- 0.07766 0.08009 0.08409 0.09334 0.12700 Eigenvalues --- 0.14772 0.15576 0.15777 0.15958 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16022 0.16028 Eigenvalues --- 0.16044 0.16150 0.16182 0.17011 0.17761 Eigenvalues --- 0.18204 0.19324 0.21500 0.21983 0.22306 Eigenvalues --- 0.22561 0.23124 0.23323 0.23929 0.24095 Eigenvalues --- 0.24680 0.24740 0.24875 0.25009 0.25151 Eigenvalues --- 0.25330 0.25834 0.26683 0.26901 0.27924 Eigenvalues --- 0.28875 0.29913 0.30257 0.31359 0.31975 Eigenvalues --- 0.33332 0.33511 0.34325 0.34878 0.34993 Eigenvalues --- 0.35016 0.35083 0.35348 0.35456 0.35919 Eigenvalues --- 0.35935 0.35974 0.36045 0.36075 0.36126 Eigenvalues --- 0.36206 0.36338 0.36576 0.36603 0.36939 Eigenvalues --- 0.37721 0.40183 0.41789 0.42929 0.42965 Eigenvalues --- 0.43800 0.44536 0.45179 0.46250 0.47116 Eigenvalues --- 0.47282 0.47726 0.47981 0.48171 0.48388 Eigenvalues --- 0.49232 0.49615 0.50452 0.52499 0.54098 Eigenvalues --- 0.54503 0.54707 0.56633 0.58036 0.60903 Eigenvalues --- 0.66694 0.67259 1.29085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.60544026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61215 0.38785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91654 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 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1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07512 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 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D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91732 -0.00000 0.00000 -0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 -0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 -0.00000 0.00000 0.00000 0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 0.00000 1.19254 D51 -1.94646 -0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92811 0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 0.00000 0.00000 0.00000 0.00001 2.21608 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 -0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85590 0.00000 0.00001 0.00001 0.00002 1.85592 D64 -1.27468 -0.00000 0.00001 0.00001 0.00002 -1.27466 D65 -2.26970 0.00000 0.00001 0.00001 0.00002 -2.26968 D66 0.88290 0.00000 0.00001 0.00001 0.00002 0.88292 D67 -0.17568 0.00000 0.00001 0.00001 0.00002 -0.17566 D68 2.97692 0.00000 0.00001 0.00001 0.00002 2.97694 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00576 D75 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 -0.00000 0.00000 -3.13536 D87 3.13944 0.00000 -0.00000 0.00000 -0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03082 0.00000 0.00004 -0.00001 0.00003 -3.03079 D90 0.11116 0.00000 0.00004 -0.00001 0.00003 0.11119 D91 0.11726 0.00000 0.00004 -0.00001 0.00003 0.11729 D92 -3.02394 0.00000 0.00004 -0.00001 0.00003 -3.02391 D93 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00001 -0.00000 0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D108 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.006048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605472 2 9 0 -3.552193 -0.914095 1.745982 3 9 0 -6.931272 -0.946164 -1.482591 4 8 0 -0.781813 0.289177 -1.229425 5 7 0 -2.155330 1.985557 0.792038 6 7 0 1.555547 -1.055263 0.244777 7 7 0 -1.943816 2.720319 -0.320333 8 7 0 -3.759614 3.467975 0.783482 9 7 0 8.629804 0.828559 -1.738319 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269903 12 6 0 -1.356866 0.807933 1.038792 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773306 -2.487946 -0.938986 15 6 0 0.484340 -1.383572 0.891248 16 6 0 -3.928508 -0.752154 0.455806 17 6 0 -3.410413 -0.241541 -1.794935 18 6 0 2.646540 -0.947033 1.074615 19 6 0 -5.262377 -0.941260 0.156311 20 6 0 -4.740101 -0.422354 -2.148878 21 6 0 -3.247938 2.435165 1.424834 22 6 0 2.385731 -1.203364 2.393206 23 6 0 -5.644073 -0.769087 -1.162307 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930781 3.596652 -0.276141 26 6 0 5.115882 -0.571063 1.249858 27 6 0 4.003000 -0.208019 -0.854869 28 6 0 6.321951 -0.210238 0.681431 29 6 0 5.204976 0.153633 -1.433411 30 6 0 6.373610 0.155430 -0.667377 31 6 0 7.618526 0.527026 -1.258894 32 1 0 -1.530337 -1.997882 1.019773 33 1 0 -0.309789 1.097453 1.110594 34 1 0 -1.677504 0.381425 1.984438 35 1 0 -0.088052 -2.064634 -1.668718 36 1 0 -1.750476 -2.615718 -1.401896 37 1 0 -0.402012 -3.464952 -0.634809 38 1 0 -1.000099 1.231869 -1.316834 39 1 0 -2.680052 0.024183 -2.544447 40 1 0 -5.973702 -1.208766 0.922025 41 1 0 -5.077585 -0.298332 -3.166825 42 1 0 -3.619621 1.987740 2.331490 43 1 0 3.059519 -1.180709 3.232073 44 1 0 -3.047997 4.353603 -1.033098 45 1 0 5.093731 -0.861396 2.290932 46 1 0 3.092493 -0.211898 -1.435498 47 1 0 7.227134 -0.212453 1.271170 48 1 0 5.247051 0.436304 -2.475376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946625 3.356965 6.048020 2.974990 0.000000 6 N 2.557928 5.325650 8.661513 3.073116 4.828736 7 N 5.862484 4.479453 6.298306 2.843792 1.349808 8 N 7.011572 4.491321 5.888898 4.798317 2.184344 9 N 9.333278 12.789771 15.664040 9.440787 11.138244 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809134 12 C 3.550783 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172322 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202571 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235071 9.913314 4.311661 5.633640 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788282 3.378350 5.783896 4.210954 1.340288 22 C 1.712068 5.980093 10.094281 5.038301 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603868 11.055694 5.099752 6.617444 25 C 6.978949 4.982166 6.172246 4.057858 2.082776 26 C 4.700953 8.689035 12.358839 6.455205 7.721169 27 C 4.959419 8.021465 10.977121 4.825135 6.741595 28 C 6.071266 9.956274 13.448884 7.373211 8.757742 29 C 6.274980 9.377451 12.186078 5.991797 7.904599 30 C 6.752638 10.270821 13.375275 7.178710 8.844325 31 C 8.176439 11.657233 14.625900 8.403758 10.092666 32 H 2.792563 2.406216 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520279 2.072735 34 H 3.180023 2.291221 6.433107 3.337617 2.055085 35 H 4.377386 4.998418 6.936518 2.492931 5.170397 36 H 4.823348 4.006350 5.443765 3.066997 5.113608 37 H 3.908467 4.700923 7.049416 3.819856 5.900684 38 H 5.137421 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905695 40 H 6.925841 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645765 2.961083 5.841407 4.859875 2.124633 43 H 2.445002 6.781908 11.049840 6.068060 6.570667 44 H 7.934108 5.977135 6.585545 4.657650 3.120195 45 H 4.433386 8.663241 12.603466 6.945412 7.930997 46 H 4.880082 7.400456 10.050733 3.912006 6.109859 47 H 6.772712 10.812568 14.442368 8.405227 9.648391 48 H 7.094059 9.852417 12.296682 6.158023 8.238412 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584628 10.834708 12.916024 0.000000 10 C 3.194212 2.957285 4.400518 10.307655 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547408 2.418461 3.593634 10.365633 1.543370 13 C 4.628597 3.288607 4.147158 11.729988 1.526363 14 C 2.979502 5.373905 6.881709 10.002831 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074244 4.236198 12.846169 2.558862 17 C 5.429855 3.619112 4.531079 12.087810 2.539147 18 C 1.374995 6.038768 7.785619 6.845786 4.380057 19 C 6.819451 4.964594 4.700318 14.132041 3.846636 20 C 6.765008 4.586849 4.969381 13.434571 3.828263 21 C 6.053850 2.197193 1.319030 12.396269 3.519276 22 C 2.308005 6.442326 7.885296 7.758007 4.737197 23 C 7.341411 5.155268 5.028914 14.374556 4.311337 24 C 2.445362 6.791887 8.700623 5.379526 5.486829 25 C 6.483734 1.320611 1.351415 11.976955 4.057462 26 C 3.731035 7.945945 9.762468 4.820352 6.766366 27 C 2.813728 6.650226 8.743872 4.823101 5.550241 28 C 4.860384 8.826924 10.732083 3.501497 7.862264 29 C 4.194768 7.676721 9.811389 3.503990 6.839524 30 C 5.050895 8.710837 10.759190 2.586587 7.899103 31 C 6.443942 9.855446 11.928225 1.159075 9.216249 32 H 3.318408 4.922222 5.907715 10.900657 2.133958 33 H 2.977130 2.711326 4.198532 9.386423 2.147920 34 H 3.942475 3.294437 3.912066 10.968110 2.193712 35 H 2.716931 5.306390 7.078376 9.185665 2.804510 36 H 4.009531 5.447977 6.769330 10.941958 2.747255 37 H 3.226811 6.382291 7.832657 10.061097 3.485010 38 H 3.768412 2.024624 4.126308 9.647556 1.926691 39 H 5.185101 3.571818 4.909202 11.367045 2.702149 40 H 7.561204 5.763778 5.176222 14.983007 4.705574 41 H 7.497360 5.199546 5.614894 13.827618 4.698394 42 H 6.355832 3.221359 2.146397 12.959763 3.911458 43 H 3.346880 7.271242 8.608509 7.731109 5.745604 44 H 7.216746 2.096394 2.142592 12.218606 4.891956 45 H 4.091831 8.317118 9.969833 5.620910 7.052487 46 H 2.428331 5.933456 8.088060 5.642346 4.775028 47 H 5.825007 9.759117 11.597069 3.479686 8.836925 48 H 4.821950 7.846624 10.046452 3.484270 7.171960 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568377 4.867126 18 C 3.658291 4.371321 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808443 2.431123 4.633137 6.120546 21 C 4.792446 2.524494 3.429978 5.995705 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169983 6.492467 24 C 4.914443 5.501143 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144777 6.621378 8.269686 6.568715 4.715926 27 C 5.179958 5.774623 6.983538 5.293226 4.100222 28 C 7.328225 7.754263 9.364837 7.626033 5.958056 29 C 6.537152 7.042561 8.246558 6.554560 5.481920 30 C 7.501973 7.943364 9.359978 7.624934 6.283419 31 C 8.873260 9.269085 10.655303 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714524 1.085801 2.893618 4.194910 2.997307 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703449 3.899319 2.122760 3.538923 4.878438 40 H 5.158418 5.039433 3.415549 5.669548 6.460480 41 H 5.578554 5.723179 3.413903 5.318316 6.969986 42 H 4.941076 2.860607 3.749425 6.231315 5.502957 43 H 4.934725 5.316919 7.124213 5.813531 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334591 6.779728 8.538660 6.892036 4.845438 46 H 4.519082 5.192202 6.137592 4.513460 3.686331 47 H 8.268458 8.647557 10.346987 8.606375 6.854278 48 H 6.995146 7.489940 8.494190 6.867054 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400175 4.190235 6.804909 4.131266 4.812836 22 C 6.620176 7.215325 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705524 1.466535 9.215925 9.074610 25 C 4.521429 4.155539 7.319572 5.120156 4.788862 26 C 9.080986 9.059639 2.503940 10.442277 10.426597 27 C 8.057467 7.472853 2.471646 9.349188 8.840939 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370706 8.632021 3.747967 10.643847 9.987402 30 C 10.402831 9.856779 4.259227 11.716543 11.226899 31 C 11.743530 11.068673 5.686718 13.041332 12.426949 32 H 2.760638 3.813398 4.307388 3.973681 4.777575 33 H 4.116421 4.455207 3.594593 5.440141 5.706280 34 H 2.947667 4.204132 4.614101 4.235901 5.206713 35 H 4.580973 3.791791 4.031489 5.600565 4.956732 36 H 3.415809 2.923455 5.315201 4.191093 3.782418 37 H 4.580927 4.559249 4.307634 5.533357 5.510791 38 H 3.956537 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334759 4.694768 7.032595 4.001136 5.209389 43 H 7.531523 8.246991 2.209022 8.875336 9.505987 44 H 5.390815 4.671947 8.060208 5.861207 5.188251 45 H 9.207628 9.455104 2.734137 10.574117 10.798561 46 H 7.291322 6.512900 2.653293 8.536374 7.867829 47 H 11.198413 11.070648 4.643283 12.560332 12.448112 48 H 9.705418 8.710577 4.612886 10.921150 10.029311 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847655 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216026 8.073957 0.000000 26 C 8.889405 3.026678 11.028799 1.398222 9.189522 27 C 8.047333 3.762481 9.668264 1.398191 7.930181 28 C 9.956585 4.405712 12.120124 2.416766 10.050990 29 C 9.210142 4.942933 10.891592 2.416757 8.909781 30 C 10.106866 5.207367 12.063350 2.792942 9.928080 31 C 11.354446 6.611674 13.326132 4.220453 11.030698 32 H 4.771387 4.225301 4.816040 5.677279 5.910960 33 H 3.243600 3.768910 6.091358 4.607986 3.877968 34 H 2.645235 4.380471 5.192240 5.889973 4.125361 35 H 6.308973 4.833282 5.727501 4.808716 6.486181 36 H 5.978647 5.788415 4.315965 6.336008 6.422927 37 H 6.866791 4.696293 5.918205 5.337366 7.509299 38 H 3.743989 5.581990 5.059072 5.562387 3.225333 39 H 4.678731 7.179795 3.365265 7.308240 4.239176 40 H 4.578301 8.487904 2.155553 9.943326 5.812659 41 H 5.648270 9.350621 2.135559 9.735988 5.304311 42 H 1.077201 6.800824 4.889286 8.190628 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493813 5.744412 8.685448 1.076893 45 H 9.011153 2.731422 11.279797 2.155349 9.531886 46 H 7.442413 4.017648 8.758578 2.137561 7.220042 47 H 10.805583 5.067549 13.111050 3.397111 10.958407 48 H 9.558867 5.880371 11.036018 3.397147 9.038881 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678138 4.916039 6.773050 6.146168 6.979714 34 H 6.899053 6.377870 8.126448 7.687789 8.479601 35 H 6.150591 4.565750 7.074611 5.743886 6.905393 36 H 7.639325 6.260890 8.677019 7.486562 8.615078 37 H 6.509510 5.482715 7.585336 6.720881 7.682271 38 H 6.873405 5.226632 7.725616 6.299138 7.480114 39 H 8.690665 6.897229 9.565422 7.963971 9.247131 40 H 11.112741 10.182996 12.338477 11.505088 12.523711 41 H 11.112526 9.370715 12.031884 10.437435 11.729578 42 H 9.166593 8.548601 10.314487 9.767903 10.593169 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803732 8.399805 10.562395 9.268849 10.321100 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294458 3.328526 0.000000 34 H 9.846653 2.571641 1.773962 0.000000 35 H 8.141008 3.051659 4.215748 4.674945 0.000000 36 H 9.883092 2.508917 4.709121 4.522770 1.771593 37 H 8.980780 2.482550 4.885742 4.825138 1.768737 38 H 8.647592 4.021465 2.527252 3.475705 3.438399 39 H 10.390679 4.256085 4.486578 4.652260 3.442168 40 H 13.875087 4.513950 6.118342 4.702632 6.487320 41 H 12.865172 5.744479 6.555639 6.209519 5.500871 42 H 11.887829 4.687312 3.638432 2.544113 6.700401 43 H 6.623420 5.160311 4.587257 5.141618 5.891203 44 H 11.334390 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840009 5.867564 6.891165 6.631553 46 H 4.589354 5.530701 4.446629 5.899226 3.688210 47 H 2.664816 8.941155 7.651591 8.952877 8.098485 48 H 2.666825 8.004643 6.646410 8.236650 5.947160 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023014 4.583694 2.405782 0.000000 40 H 5.021529 6.209495 5.975443 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283761 42 H 6.214797 6.991694 4.554504 5.339767 4.212593 43 H 6.831469 5.670338 6.556949 8.231806 9.323957 44 H 7.098663 8.263757 3.744278 4.600374 6.581960 45 H 7.972315 6.748456 7.384612 9.197655 11.157179 46 H 5.406832 4.840974 4.341412 5.882838 9.420592 47 H 9.670493 8.509722 8.744780 10.619193 13.242983 48 H 7.709253 7.107700 6.403282 7.938109 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447216 0.000000 44 H 5.505680 4.152652 9.280197 0.000000 45 H 11.556808 9.167427 2.264007 10.224145 0.000000 46 H 8.351954 8.005066 4.767169 7.662333 4.279379 47 H 13.080874 11.118328 4.706557 11.477667 2.452030 48 H 10.373808 10.204449 6.322579 9.286185 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333886121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935526589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2409 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003355 -0.000001983 2 9 0.000000057 -0.000003681 -0.000001710 3 9 0.000000408 -0.000000410 -0.000001913 4 8 0.000000019 0.000001416 0.000000466 5 7 -0.000001078 -0.000001840 0.000002919 6 7 0.000000397 0.000000215 -0.000001261 7 7 -0.000000797 -0.000000494 0.000004016 8 7 -0.000001442 -0.000002527 0.000004737 9 7 -0.000000210 0.000005495 0.000002222 10 6 -0.000000039 -0.000000347 -0.000000201 11 6 0.000000428 -0.000000728 -0.000002151 12 6 -0.000000506 -0.000001783 0.000001154 13 6 0.000000055 -0.000000470 -0.000000515 14 6 0.000000945 0.000001036 -0.000003399 15 6 0.000000356 -0.000001104 -0.000001665 16 6 0.000000112 -0.000002085 -0.000001302 17 6 0.000000381 0.000001315 -0.000000417 18 6 0.000000104 -0.000000584 -0.000000875 19 6 0.000000498 -0.000002083 -0.000001685 20 6 0.000000211 0.000001321 -0.000001022 21 6 -0.000000741 -0.000003333 0.000003073 22 6 0.000000121 -0.000002506 -0.000001272 23 6 0.000000334 -0.000000452 -0.000001248 24 6 0.000000053 0.000000728 -0.000000271 25 6 -0.000001460 -0.000000445 0.000004817 26 6 0.000000074 0.000000084 -0.000000053 27 6 0.000000129 0.000002635 0.000000243 28 6 0.000000038 0.000001339 0.000000510 29 6 0.000000026 0.000003858 0.000000858 30 6 -0.000000100 0.000003189 0.000001064 31 6 0.000000052 0.000004552 0.000001611 32 1 0.000000594 -0.000001972 -0.000002836 33 1 -0.000000563 -0.000001689 0.000001670 34 1 -0.000000341 -0.000003362 0.000000433 35 1 0.000000885 0.000002313 -0.000002769 36 1 0.000001037 0.000001338 -0.000003697 37 1 0.000001275 0.000000739 -0.000004750 38 1 -0.000000345 0.000001512 0.000001740 39 1 0.000000255 0.000002647 -0.000000166 40 1 0.000000328 -0.000003430 -0.000002219 41 1 0.000000378 0.000002642 -0.000000867 42 1 -0.000000961 -0.000004532 0.000002442 43 1 0.000000041 -0.000003441 -0.000001197 44 1 -0.000001488 0.000000412 0.000005901 45 1 0.000000023 -0.000001378 -0.000000512 46 1 0.000000179 0.000003097 0.000000170 47 1 -0.000000102 0.000000826 0.000000603 48 1 0.000000066 0.000005321 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000066 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 2.50D-11 DEPred=-2.01D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00223 0.00393 0.00513 0.00615 Eigenvalues --- 0.00860 0.00993 0.01164 0.01558 0.01587 Eigenvalues --- 0.01858 0.01924 0.01966 0.02119 0.02123 Eigenvalues --- 0.02180 0.02188 0.02210 0.02228 0.02238 Eigenvalues --- 0.02247 0.02252 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02328 0.02346 0.02467 Eigenvalues --- 0.02556 0.02681 0.03249 0.03518 0.04152 Eigenvalues --- 0.04886 0.05291 0.05374 0.05544 0.05677 Eigenvalues --- 0.05787 0.06079 0.06524 0.06860 0.07423 Eigenvalues --- 0.07804 0.08015 0.08414 0.09397 0.12772 Eigenvalues --- 0.15060 0.15598 0.15802 0.15986 0.16000 Eigenvalues --- 0.16001 0.16005 0.16012 0.16022 0.16033 Eigenvalues --- 0.16089 0.16161 0.16188 0.17094 0.17783 Eigenvalues --- 0.18221 0.19421 0.21588 0.22024 0.22386 Eigenvalues --- 0.22594 0.23159 0.23435 0.23942 0.24162 Eigenvalues --- 0.24724 0.24814 0.24986 0.25043 0.25171 Eigenvalues --- 0.25335 0.25834 0.26773 0.26901 0.27951 Eigenvalues --- 0.28994 0.29901 0.30263 0.31454 0.32230 Eigenvalues --- 0.33333 0.33549 0.34289 0.34900 0.34993 Eigenvalues --- 0.35030 0.35105 0.35359 0.35455 0.35920 Eigenvalues --- 0.35935 0.35975 0.36057 0.36074 0.36128 Eigenvalues --- 0.36220 0.36338 0.36591 0.36608 0.36969 Eigenvalues --- 0.37848 0.40226 0.41736 0.42906 0.42957 Eigenvalues --- 0.43901 0.44602 0.45380 0.46242 0.47079 Eigenvalues --- 0.47295 0.47622 0.48141 0.48231 0.48388 Eigenvalues --- 0.49402 0.49775 0.50479 0.52554 0.54139 Eigenvalues --- 0.54379 0.55015 0.56661 0.58150 0.60978 Eigenvalues --- 0.66727 0.67819 1.29140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.57183021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42386 0.57614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 -0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93199 0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 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0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A73 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0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.312174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597300 2.605475 2 9 0 -3.552198 -0.914114 1.745976 3 9 0 -6.931265 -0.946176 -1.482609 4 8 0 -0.781813 0.289195 -1.229412 5 7 0 -2.155347 1.985557 0.792053 6 7 0 1.555551 -1.055257 0.244776 7 7 0 -1.943825 2.720331 -0.320309 8 7 0 -3.759641 3.467964 0.783492 9 7 0 8.629818 0.828516 -1.738335 10 6 0 -1.498923 -0.196712 -0.124163 11 6 0 -0.868841 -1.561522 0.269905 12 6 0 -1.356879 0.807936 1.038805 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773300 -2.487931 -0.938989 15 6 0 0.484343 -1.383560 0.891249 16 6 0 -3.928509 -0.752165 0.455800 17 6 0 -3.410409 -0.241528 -1.794936 18 6 0 2.646544 -0.947023 1.074614 19 6 0 -5.262375 -0.941276 0.156298 20 6 0 -4.740095 -0.422347 -2.148884 21 6 0 -3.247966 2.435153 1.424841 22 6 0 2.385734 -1.203343 2.393207 23 6 0 -5.644069 -0.769094 -1.162319 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930797 3.596657 -0.276121 26 6 0 5.115885 -0.571041 1.249859 27 6 0 4.003011 -0.208050 -0.854881 28 6 0 6.321955 -0.210228 0.681430 29 6 0 5.204990 0.153591 -1.433426 30 6 0 6.373620 0.155409 -0.667387 31 6 0 7.618538 0.526993 -1.258907 32 1 0 -1.530331 -1.997878 1.019774 33 1 0 -0.309804 1.097460 1.110615 34 1 0 -1.677520 0.381422 1.984447 35 1 0 -0.088050 -2.064613 -1.668720 36 1 0 -1.750470 -2.615707 -1.401897 37 1 0 -0.402000 -3.464937 -0.634816 38 1 0 -1.000099 1.231888 -1.316815 39 1 0 -2.680047 0.024206 -2.544442 40 1 0 -5.973701 -1.208794 0.922007 41 1 0 -5.077576 -0.298317 -3.166831 42 1 0 -3.619655 1.987717 2.331488 43 1 0 3.059521 -1.180684 3.232073 44 1 0 -3.048009 4.353614 -1.033073 45 1 0 5.093729 -0.861347 2.290941 46 1 0 3.092508 -0.211944 -1.435514 47 1 0 7.227135 -0.212426 1.271173 48 1 0 5.247068 0.436236 -2.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946614 3.356971 6.048020 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073118 4.828751 7 N 5.862468 4.479462 6.298315 2.843793 1.349808 8 N 7.011563 4.491327 5.888892 4.798314 2.184344 9 N 9.333278 12.789788 15.664043 9.440799 11.138286 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550772 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952967 4.172314 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279069 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913316 4.311659 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788275 3.378354 5.783887 4.210950 1.340287 22 C 1.712068 5.980100 10.094284 5.038293 5.775310 23 C 7.453292 3.585406 1.338215 4.976546 4.855806 24 C 3.974140 7.603879 11.055696 5.099755 6.617465 25 C 6.978936 4.982175 6.172251 4.057856 2.082776 26 C 4.700953 8.689044 12.358840 6.455202 7.721179 27 C 4.959420 8.021481 10.977125 4.825150 6.741638 28 C 6.071266 9.956284 13.448886 7.373212 8.757760 29 C 6.274980 9.377469 12.186082 5.991813 7.904645 30 C 6.752638 10.270835 13.375278 7.178719 8.844360 31 C 8.176439 11.657249 14.625903 8.403768 10.092705 32 H 2.792565 2.406212 6.044674 3.293906 4.038597 33 H 3.253332 3.868234 7.398987 2.520280 2.072735 34 H 3.180018 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998411 6.936507 2.492932 5.170397 36 H 4.823352 4.006337 5.443757 3.067002 5.113607 37 H 3.908477 4.700916 7.049413 3.819857 5.900684 38 H 5.137406 4.527606 6.320616 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905689 40 H 6.925844 2.574770 2.601553 5.816208 4.980019 41 H 8.292878 5.180893 2.586984 4.748931 5.424783 42 H 5.645763 2.961081 5.841389 4.859870 2.124632 43 H 2.445002 6.781915 11.049844 6.068051 6.570665 44 H 7.934093 5.977146 6.585555 4.657649 3.120195 45 H 4.433385 8.663245 12.603466 6.945404 7.930992 46 H 4.880083 7.400475 10.050738 3.912031 6.109915 47 H 6.772712 10.812577 14.442369 8.405225 9.648402 48 H 7.094060 9.852438 12.296687 6.158045 8.238470 6 7 8 9 10 6 N 0.000000 7 N 5.178805 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834745 12.916075 0.000000 10 C 3.194218 2.957288 4.400516 10.307669 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365667 1.543369 13 C 4.628601 3.288613 4.147154 11.729998 1.526363 14 C 2.979497 5.373907 6.881704 10.002820 2.537745 15 C 1.293521 4.919938 6.446728 8.840631 2.524483 16 C 5.496482 4.074253 4.236199 12.846181 2.558862 17 C 5.429856 3.619116 4.531069 12.087815 2.539147 18 C 1.374995 6.038773 7.785632 6.845786 4.380060 19 C 6.819454 4.964604 4.700318 14.132050 3.846636 20 C 6.765009 4.586854 4.969370 13.434574 3.828263 21 C 6.053866 2.197193 1.319030 12.396318 3.519272 22 C 2.308005 6.442318 7.885298 7.758007 4.737195 23 C 7.341412 5.155276 5.028908 14.374561 4.311337 24 C 2.445362 6.791901 8.700647 5.379526 5.486836 25 C 6.483746 1.320611 1.351415 11.976999 4.057462 26 C 3.731036 7.945946 9.762480 4.820352 6.766368 27 C 2.813728 6.650266 8.743918 4.823101 5.550257 28 C 4.860385 8.826934 10.732105 3.501497 7.862270 29 C 4.194768 7.676766 9.811442 3.503990 6.839541 30 C 5.050895 8.710866 10.759231 2.586587 7.899115 31 C 6.443942 9.855480 11.928272 1.159075 9.216262 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977150 2.711324 4.198532 9.386463 2.147921 34 H 3.942493 3.294437 3.912067 10.968146 2.193712 35 H 2.716927 5.306392 7.078371 9.185655 2.804509 36 H 4.009528 5.447983 6.769324 10.941949 2.747256 37 H 3.226801 6.382294 7.832654 10.061075 3.485010 38 H 3.768415 2.024624 4.126305 9.647574 1.926692 39 H 5.185102 3.571817 4.909189 11.367048 2.702149 40 H 7.561207 5.763789 5.176226 14.983018 4.705574 41 H 7.497360 5.199550 5.614880 13.827618 4.698394 42 H 6.355850 3.221359 2.146397 12.959815 3.911453 43 H 3.346880 7.271232 8.608511 7.731109 5.745601 44 H 7.216755 2.096394 2.142592 12.218648 4.891958 45 H 4.091833 8.317104 9.969829 5.620910 7.052484 46 H 2.428330 5.933512 8.088118 5.642346 4.775051 47 H 5.825008 9.759118 11.597084 3.479686 8.836928 48 H 4.821950 7.846684 10.046519 3.484271 7.171982 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861821 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371334 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810382 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792444 2.524494 3.429971 5.995699 5.366322 22 C 3.902430 4.459461 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501163 6.979116 5.285139 3.571651 25 C 5.581811 3.461678 4.002657 6.489714 6.150487 26 C 6.144778 6.621389 8.269688 6.568715 4.715927 27 C 5.179958 5.774660 6.983549 5.293211 4.100222 28 C 7.328225 7.754280 9.364841 7.626030 5.958057 29 C 6.537152 7.042600 8.246570 6.554545 5.481920 30 C 7.501973 7.943394 9.359987 7.624925 6.283419 31 C 8.873261 9.269117 10.655312 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688824 3.745830 3.730909 39 H 3.703452 3.899317 2.122760 3.538926 4.878437 40 H 5.158416 5.039433 3.415549 5.669539 6.460482 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941073 2.860607 3.749413 6.231307 5.502963 43 H 4.934725 5.316919 7.124213 5.813534 3.485995 44 H 6.437030 4.441220 4.786206 7.210401 7.006831 45 H 6.334593 6.779726 8.538659 6.892043 4.845439 46 H 4.519081 5.192249 6.137608 4.513438 3.686330 47 H 8.268459 8.647568 10.346989 8.606376 6.854279 48 H 6.995146 7.489987 8.494205 6.867033 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400172 4.190223 6.804926 4.131262 4.812823 22 C 6.620179 7.215324 1.368360 7.972830 8.486341 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705525 1.466535 9.215930 9.074611 25 C 4.521436 4.155537 7.319579 5.120164 4.788861 26 C 9.080991 9.059638 2.503940 10.442281 10.426596 27 C 8.057478 7.472859 2.471646 9.349197 8.840942 28 C 10.267259 10.042523 3.769099 11.619247 11.420359 29 C 9.370719 8.632028 3.747967 10.643857 9.987406 30 C 10.402842 9.856782 4.259228 11.716551 11.226901 31 C 11.743542 11.068678 5.686719 13.041340 12.426951 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204129 4.614119 4.235900 5.206711 35 H 4.580964 3.791785 4.031488 5.600555 4.956724 36 H 3.415798 2.923457 5.315200 4.191082 3.782416 37 H 4.580922 4.559250 4.307628 5.533351 5.510791 38 H 3.956541 2.865162 4.874894 5.005967 4.173296 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694752 7.032616 4.001123 5.209370 43 H 7.531527 8.246989 2.209022 8.875341 9.505987 44 H 5.390825 4.671948 8.060213 5.861218 5.188255 45 H 9.207630 9.455101 2.734137 10.574119 10.798558 46 H 7.291336 6.512909 2.653294 8.536385 7.867835 47 H 11.198417 11.070647 4.643284 12.560336 12.448110 48 H 9.705434 8.710586 4.612886 10.921162 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764652 8.792501 0.000000 24 C 7.847682 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216030 8.073975 0.000000 26 C 8.889421 3.026677 11.028800 1.398222 9.189527 27 C 8.047379 3.762482 9.668270 1.398191 7.930224 28 C 9.956609 4.405711 12.120126 2.416767 10.051004 29 C 9.210193 4.942934 10.891598 2.416757 8.909830 30 C 10.106907 5.207368 12.063354 2.792942 9.928115 31 C 11.354492 6.611675 13.326136 4.220453 11.030738 32 H 4.771385 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768907 6.091357 4.608011 3.877966 34 H 2.645235 4.380479 5.192238 5.889997 4.125361 35 H 6.308968 4.833285 5.727491 4.808712 6.486179 36 H 5.978639 5.788417 4.315957 6.336004 6.422928 37 H 6.866787 4.696295 5.918202 5.337354 7.509299 38 H 3.743985 5.581978 5.059077 5.562391 3.225332 39 H 4.678718 7.179791 3.365266 7.308239 4.239170 40 H 4.578299 8.487910 2.155553 9.943332 5.812670 41 H 5.648255 9.350620 2.135559 9.735987 5.304308 42 H 1.077201 6.800836 4.889269 8.190658 3.140515 43 H 7.491646 1.076197 9.758718 2.940266 8.427000 44 H 3.124390 8.493805 5.744420 8.685463 1.076893 45 H 9.011155 2.731420 11.279797 2.155350 9.531874 46 H 7.442470 4.017650 8.758586 2.137561 7.220099 47 H 10.805601 5.067548 13.111051 3.397111 10.958413 48 H 9.558930 5.880372 11.036026 3.397147 9.038947 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484086 8.363946 33 H 5.678150 4.916086 6.773069 6.146217 6.979750 34 H 6.899069 6.377907 8.126469 7.687828 8.479632 35 H 6.150593 4.565735 7.074610 5.743871 6.905385 36 H 7.639326 6.260878 8.677017 7.486550 8.615070 37 H 6.509507 5.482688 7.585328 6.720852 7.682252 38 H 6.873400 5.226654 7.725616 6.299162 7.480127 39 H 8.690662 6.897234 9.565420 7.963975 9.247132 40 H 11.112746 10.183006 12.338483 11.505098 12.523720 41 H 11.112523 9.370716 12.031882 10.437436 11.729578 42 H 9.166615 8.548648 10.314517 9.767955 10.593213 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803733 8.399846 10.562405 9.268898 10.321132 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294497 3.328522 0.000000 34 H 9.846687 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709123 4.522767 1.771593 37 H 8.980758 2.482551 4.885744 4.825138 1.768737 38 H 8.647609 4.021465 2.527250 3.475704 3.438399 39 H 10.390681 4.256091 4.486577 4.652258 3.442166 40 H 13.875097 4.513951 6.118342 4.702631 6.487310 41 H 12.865171 5.744485 6.555638 6.209516 5.500864 42 H 11.887878 4.687306 3.638435 2.544113 6.700394 43 H 6.623421 5.160312 4.587252 5.141625 5.891206 44 H 11.334428 6.845361 4.764000 5.173198 7.096410 45 H 4.572043 6.840010 5.867560 6.891170 6.631561 46 H 4.589354 5.530700 4.446688 5.899270 3.688186 47 H 2.664816 8.941155 7.651603 8.952893 8.098488 48 H 2.666825 8.004641 6.646468 8.236695 5.947139 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583699 2.405783 0.000000 40 H 5.021515 6.209487 5.975447 4.938088 0.000000 41 H 4.422095 6.188666 4.731798 2.497906 4.283761 42 H 6.214783 6.991688 4.554500 5.339751 4.212582 43 H 6.831470 5.670341 6.556935 8.231801 9.323964 44 H 7.098667 8.263758 3.744278 4.600370 6.581974 45 H 7.972320 6.748464 7.384597 9.197649 11.157182 46 H 5.406815 4.840936 4.341448 5.882846 9.420603 47 H 9.670494 8.509719 8.744776 10.619189 13.242988 48 H 7.709236 7.107663 6.403318 7.938117 11.838672 41 42 43 44 45 41 H 0.000000 42 H 6.130498 0.000000 43 H 10.389268 7.447229 0.000000 44 H 5.505681 4.152652 9.280186 0.000000 45 H 11.556804 9.167436 2.264002 10.224128 0.000000 46 H 8.351957 8.005120 4.767171 7.662391 4.279379 47 H 13.080871 11.118352 4.706555 11.477668 2.452029 48 H 10.373810 10.204511 6.322581 9.286251 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327570116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929210590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1295 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2399 755. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003387 -0.000002101 2 9 0.000000114 -0.000003728 -0.000001419 3 9 0.000000499 -0.000000398 -0.000001832 4 8 -0.000000005 0.000001429 0.000000530 5 7 -0.000000709 -0.000001809 0.000002492 6 7 0.000000400 0.000000238 -0.000001230 7 7 -0.000001056 -0.000000214 0.000003727 8 7 -0.000001378 -0.000002392 0.000004572 9 7 -0.000000117 0.000005571 0.000002175 10 6 0.000000053 -0.000000383 -0.000000356 11 6 0.000000528 -0.000000669 -0.000002148 12 6 -0.000000362 -0.000001978 0.000001158 13 6 0.000000257 -0.000000312 -0.000000847 14 6 0.000000955 0.000001051 -0.000003416 15 6 0.000000232 -0.000001153 -0.000001573 16 6 0.000000134 -0.000002063 -0.000001241 17 6 0.000000190 0.000001275 -0.000000538 18 6 0.000000195 -0.000000564 -0.000000900 19 6 0.000000288 -0.000002114 -0.000001640 20 6 0.000000346 0.000001315 -0.000000859 21 6 -0.000001208 -0.000003046 0.000003398 22 6 0.000000204 -0.000002487 -0.000001329 23 6 0.000000313 -0.000000367 -0.000001714 24 6 0.000000135 0.000000722 -0.000000215 25 6 -0.000001214 -0.000000807 0.000004985 26 6 -0.000000049 0.000000044 -0.000000133 27 6 0.000000113 0.000002629 0.000000345 28 6 0.000000008 0.000001302 0.000000536 29 6 -0.000000028 0.000003894 0.000000843 30 6 -0.000000040 0.000003223 0.000001059 31 6 -0.000000072 0.000004463 0.000001687 32 1 0.000000557 -0.000001982 -0.000002813 33 1 -0.000000553 -0.000001661 0.000001678 34 1 -0.000000404 -0.000003424 0.000000550 35 1 0.000000870 0.000002303 -0.000002749 36 1 0.000001041 0.000001335 -0.000003694 37 1 0.000001275 0.000000741 -0.000004744 38 1 -0.000000399 0.000001477 0.000001774 39 1 0.000000192 0.000002595 -0.000000064 40 1 0.000000250 -0.000003437 -0.000002149 41 1 0.000000420 0.000002612 -0.000000750 42 1 -0.000001001 -0.000004608 0.000002642 43 1 0.000000036 -0.000003441 -0.000001185 44 1 -0.000001483 0.000000313 0.000005976 45 1 0.000000037 -0.000001408 -0.000000558 46 1 0.000000181 0.000003130 0.000000175 47 1 -0.000000084 0.000000800 0.000000588 48 1 0.000000070 0.000005371 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005976 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000039 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 4.41D-11 DEPred=-2.31D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00204 0.00374 0.00429 0.00612 Eigenvalues --- 0.00851 0.00992 0.01150 0.01563 0.01584 Eigenvalues --- 0.01854 0.01903 0.01965 0.02119 0.02124 Eigenvalues --- 0.02180 0.02185 0.02205 0.02226 0.02236 Eigenvalues --- 0.02247 0.02249 0.02255 0.02281 0.02297 Eigenvalues --- 0.02314 0.02318 0.02330 0.02338 0.02479 Eigenvalues --- 0.02561 0.02659 0.03250 0.03501 0.04130 Eigenvalues --- 0.04879 0.05129 0.05294 0.05532 0.05673 Eigenvalues --- 0.05787 0.06059 0.06465 0.06806 0.07302 Eigenvalues --- 0.07758 0.07996 0.08407 0.09306 0.12559 Eigenvalues --- 0.14580 0.15597 0.15750 0.15947 0.15999 Eigenvalues --- 0.16000 0.16005 0.16010 0.16022 0.16028 Eigenvalues --- 0.16043 0.16148 0.16179 0.17031 0.17767 Eigenvalues --- 0.18209 0.19268 0.21516 0.21891 0.22270 Eigenvalues --- 0.22489 0.23116 0.23338 0.23915 0.24100 Eigenvalues --- 0.24672 0.24752 0.24876 0.25008 0.25154 Eigenvalues --- 0.25328 0.25835 0.26751 0.26881 0.27834 Eigenvalues --- 0.28777 0.29912 0.30248 0.31322 0.31904 Eigenvalues --- 0.33318 0.33491 0.34325 0.34867 0.34992 Eigenvalues --- 0.35013 0.35086 0.35349 0.35449 0.35919 Eigenvalues --- 0.35934 0.35974 0.36032 0.36069 0.36121 Eigenvalues --- 0.36197 0.36341 0.36580 0.36609 0.36939 Eigenvalues --- 0.37698 0.40149 0.41747 0.42859 0.42952 Eigenvalues --- 0.43584 0.44501 0.45219 0.46249 0.47130 Eigenvalues --- 0.47280 0.47725 0.48036 0.48185 0.48384 Eigenvalues --- 0.49268 0.49616 0.50457 0.52505 0.54098 Eigenvalues --- 0.54540 0.54693 0.56720 0.58031 0.61016 Eigenvalues --- 0.66730 0.67439 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.50006609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60431 0.39569 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 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.787608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597308 2.605474 2 9 0 -3.552196 -0.914107 1.745978 3 9 0 -6.931268 -0.946171 -1.482603 4 8 0 -0.781813 0.289188 -1.229417 5 7 0 -2.155342 1.985557 0.792048 6 7 0 1.555550 -1.055260 0.244776 7 7 0 -1.943823 2.720326 -0.320317 8 7 0 -3.759632 3.467967 0.783489 9 7 0 8.629813 0.828531 -1.738329 10 6 0 -1.498922 -0.196715 -0.124166 11 6 0 -0.868842 -1.561525 0.269904 12 6 0 -1.356874 0.807935 1.038800 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773302 -2.487936 -0.938988 15 6 0 0.484342 -1.383564 0.891249 16 6 0 -3.928509 -0.752160 0.455802 17 6 0 -3.410410 -0.241533 -1.794936 18 6 0 2.646543 -0.947027 1.074614 19 6 0 -5.262376 -0.941270 0.156302 20 6 0 -4.740096 -0.422350 -2.148882 21 6 0 -3.247956 2.435157 1.424839 22 6 0 2.385733 -1.203350 2.393207 23 6 0 -5.644070 -0.769091 -1.162315 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930793 3.596654 -0.276128 26 6 0 5.115884 -0.571050 1.249859 27 6 0 4.003007 -0.208038 -0.854877 28 6 0 6.321953 -0.210232 0.681430 29 6 0 5.204985 0.153607 -1.433421 30 6 0 6.373617 0.155416 -0.667383 31 6 0 7.618534 0.527005 -1.258903 32 1 0 -1.530333 -1.997879 1.019773 33 1 0 -0.309798 1.097458 1.110607 34 1 0 -1.677514 0.381423 1.984444 35 1 0 -0.088050 -2.064620 -1.668719 36 1 0 -1.750472 -2.615711 -1.401896 37 1 0 -0.402004 -3.464942 -0.634813 38 1 0 -1.000099 1.231881 -1.316822 39 1 0 -2.680049 0.024198 -2.544444 40 1 0 -5.973701 -1.208783 0.922013 41 1 0 -5.077579 -0.298323 -3.166829 42 1 0 -3.619642 1.987726 2.331490 43 1 0 3.059520 -1.180692 3.232073 44 1 0 -3.048007 4.353609 -1.033082 45 1 0 5.093730 -0.861366 2.290938 46 1 0 3.092502 -0.211927 -1.435508 47 1 0 7.227135 -0.212437 1.271172 48 1 0 5.247062 0.436261 -2.475390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534366 4.239801 6.277420 0.000000 5 N 4.946617 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325655 8.661513 3.073118 4.828746 7 N 5.862473 4.479458 6.298311 2.843793 1.349808 8 N 7.011565 4.491324 5.888893 4.798315 2.184344 9 N 9.333278 12.789782 15.664042 9.440794 11.138271 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550775 2.878361 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952965 4.172317 6.371271 2.792283 4.991860 15 C 1.745330 4.152661 7.798574 2.983031 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235076 9.913315 4.311660 5.633647 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788277 3.378352 5.783890 4.210952 1.340288 22 C 1.712068 5.980097 10.094283 5.038295 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603875 11.055696 5.099754 6.617458 25 C 6.978940 4.982170 6.172248 4.057857 2.082776 26 C 4.700953 8.689041 12.358840 6.455203 7.721176 27 C 4.959419 8.021475 10.977123 4.825144 6.741623 28 C 6.071266 9.956281 13.448885 7.373212 8.757754 29 C 6.274980 9.377462 12.186080 5.991807 7.904629 30 C 6.752638 10.270830 13.375277 7.178715 8.844348 31 C 8.176439 11.657243 14.625902 8.403765 10.092691 32 H 2.792564 2.406214 6.044673 3.293906 4.038596 33 H 3.253338 3.868233 7.398987 2.520279 2.072735 34 H 3.180019 2.291221 6.433106 3.337617 2.055085 35 H 4.377389 4.998414 6.936512 2.492932 5.170397 36 H 4.823351 4.006342 5.443760 3.067000 5.113607 37 H 3.908474 4.700919 7.049414 3.819857 5.900684 38 H 5.137411 4.527605 6.320613 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905692 40 H 6.925843 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645762 2.961081 5.841397 4.859872 2.124632 43 H 2.445002 6.781912 11.049842 6.068054 6.570665 44 H 7.934098 5.977140 6.585549 4.657649 3.120195 45 H 4.433385 8.663244 12.603466 6.945407 7.930995 46 H 4.880082 7.400468 10.050736 3.912021 6.109894 47 H 6.772712 10.812574 14.442368 8.405226 9.648399 48 H 7.094060 9.852430 12.296685 6.158037 8.238449 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000068 2.252669 0.000000 9 N 7.584628 10.834732 12.916058 0.000000 10 C 3.194216 2.957286 4.400516 10.307664 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547419 2.418460 3.593634 10.365655 1.543370 13 C 4.628599 3.288610 4.147155 11.729994 1.526363 14 C 2.979499 5.373906 6.881706 10.002824 2.537746 15 C 1.293521 4.919938 6.446727 8.840631 2.524483 16 C 5.496481 4.074248 4.236198 12.846177 2.558862 17 C 5.429856 3.619114 4.531073 12.087813 2.539147 18 C 1.374995 6.038772 7.785628 6.845786 4.380059 19 C 6.819453 4.964599 4.700316 14.132047 3.846636 20 C 6.765009 4.586852 4.969374 13.434573 3.828263 21 C 6.053860 2.197193 1.319030 12.396301 3.519274 22 C 2.308005 6.442321 7.885297 7.758007 4.737196 23 C 7.341412 5.155272 5.028909 14.374559 4.311337 24 C 2.445362 6.791897 8.700639 5.379526 5.486834 25 C 6.483742 1.320611 1.351415 11.976984 4.057462 26 C 3.731036 7.945947 9.762477 4.820352 6.766367 27 C 2.813728 6.650252 8.743902 4.823101 5.550251 28 C 4.860385 8.826932 10.732098 3.501497 7.862268 29 C 4.194768 7.676750 9.811423 3.503990 6.839535 30 C 5.050895 8.710856 10.759217 2.586587 7.899110 31 C 6.443942 9.855469 11.928256 1.159075 9.216257 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977143 2.711325 4.198532 9.386448 2.147921 34 H 3.942486 3.294437 3.912067 10.968133 2.193712 35 H 2.716928 5.306392 7.078373 9.185658 2.804509 36 H 4.009529 5.447980 6.769326 10.941952 2.747256 37 H 3.226804 6.382293 7.832655 10.061083 3.485010 38 H 3.768414 2.024624 4.126307 9.647568 1.926692 39 H 5.185101 3.571817 4.909194 11.367047 2.702149 40 H 7.561207 5.763784 5.176223 14.983014 4.705574 41 H 7.497360 5.199548 5.614885 13.827618 4.698394 42 H 6.355843 3.221359 2.146397 12.959796 3.911455 43 H 3.346880 7.271235 8.608509 7.731109 5.745602 44 H 7.216752 2.096394 2.142592 12.218635 4.891957 45 H 4.091832 8.317110 9.969832 5.620910 7.052485 46 H 2.428331 5.933492 8.088097 5.642346 4.775042 47 H 5.825008 9.759119 11.597080 3.479687 8.836927 48 H 4.821950 7.846663 10.046495 3.484271 7.171974 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371329 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872743 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501156 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621385 8.269687 6.568715 4.715926 27 C 5.179958 5.774646 6.983545 5.293216 4.100222 28 C 7.328225 7.754274 9.364840 7.626030 5.958057 29 C 6.537152 7.042585 8.246565 6.554550 5.481920 30 C 7.501973 7.943383 9.359984 7.624928 6.283419 31 C 8.873261 9.269105 10.655309 8.922731 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893617 4.194910 2.997311 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688822 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669543 6.460481 41 H 5.578556 5.723178 3.413903 5.318316 6.969986 42 H 4.941074 2.860607 3.749418 6.231310 5.502961 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779727 8.538659 6.892040 4.845439 46 H 4.519081 5.192232 6.137602 4.513446 3.686331 47 H 8.268459 8.647564 10.346989 8.606375 6.854279 48 H 6.995146 7.489970 8.494200 6.867040 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190228 6.804920 4.131263 4.812828 22 C 6.620178 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215928 9.074610 25 C 4.521432 4.155537 7.319577 5.120159 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057474 7.472856 2.471646 9.349194 8.840941 28 C 10.267257 10.042523 3.769099 11.619245 11.420360 29 C 9.370714 8.632025 3.747967 10.643853 9.987404 30 C 10.402838 9.856781 4.259227 11.716548 11.226900 31 C 11.743538 11.068676 5.686719 13.041337 12.426950 32 H 2.760639 3.813401 4.307388 3.973682 4.777578 33 H 4.116421 4.455207 3.594602 5.440141 5.706280 34 H 2.947666 4.204130 4.614112 4.235900 5.206712 35 H 4.580968 3.791788 4.031488 5.600559 4.956727 36 H 3.415803 2.923456 5.315200 4.191086 3.782417 37 H 4.580924 4.559250 4.307630 5.533354 5.510791 38 H 3.956539 2.865160 4.874896 5.005965 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694759 7.032608 4.001128 5.209378 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390819 4.671946 8.060212 5.861212 5.188252 45 H 9.207630 9.455102 2.734137 10.574118 10.798559 46 H 7.291331 6.512905 2.653294 8.536381 7.867832 47 H 11.198416 11.070647 4.643284 12.560335 12.448111 48 H 9.705428 8.710582 4.612886 10.921157 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764655 8.792500 0.000000 24 C 7.847672 2.534264 9.728023 0.000000 25 C 2.083977 7.644006 5.216027 8.073969 0.000000 26 C 8.889416 3.026677 11.028800 1.398222 9.189527 27 C 8.047362 3.762482 9.668267 1.398191 7.930209 28 C 9.956601 4.405712 12.120126 2.416767 10.051000 29 C 9.210175 4.942933 10.891596 2.416757 8.909813 30 C 10.106892 5.207368 12.063353 2.792942 9.928103 31 C 11.354476 6.611674 13.326135 4.220453 11.030725 32 H 4.771385 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.608002 3.877967 34 H 2.645235 4.380475 5.192239 5.889988 4.125361 35 H 6.308970 4.833284 5.727495 4.808713 6.486179 36 H 5.978642 5.788416 4.315960 6.336005 6.422927 37 H 6.866788 4.696294 5.918203 5.337358 7.509299 38 H 3.743987 5.581982 5.059074 5.562390 3.225333 39 H 4.678724 7.179792 3.365266 7.308239 4.239172 40 H 4.578299 8.487908 2.155553 9.943330 5.812664 41 H 5.648261 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800831 4.889276 8.190647 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493808 5.744415 8.685458 1.076893 45 H 9.011155 2.731421 11.279797 2.155349 9.531880 46 H 7.442449 4.017649 8.758583 2.137561 7.220078 47 H 10.805595 5.067548 13.111050 3.397111 10.958412 48 H 9.558907 5.880371 11.036023 3.397147 9.038924 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678146 4.916069 6.773063 6.146199 6.979737 34 H 6.899063 6.377893 8.126461 7.687814 8.479621 35 H 6.150592 4.565740 7.074610 5.743876 6.905388 36 H 7.639325 6.260882 8.677017 7.486554 8.615073 37 H 6.509507 5.482698 7.585330 6.720862 7.682258 38 H 6.873403 5.226646 7.725617 6.299154 7.480123 39 H 8.690663 6.897232 9.565421 7.963973 9.247131 40 H 11.112745 10.183002 12.338481 11.505094 12.523717 41 H 11.112524 9.370715 12.031882 10.437435 11.729578 42 H 9.166607 8.548631 10.314506 9.767936 10.593197 43 H 2.920526 4.305738 4.253357 5.305677 5.289063 44 H 9.803734 8.399832 10.562403 9.268881 10.321122 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294483 3.328524 0.000000 34 H 9.846674 2.571640 1.773962 0.000000 35 H 8.141002 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980766 2.482550 4.885743 4.825138 1.768737 38 H 8.647604 4.021465 2.527251 3.475705 3.438399 39 H 10.390681 4.256088 4.486577 4.652259 3.442167 40 H 13.875093 4.513951 6.118342 4.702631 6.487314 41 H 12.865171 5.744483 6.555638 6.209517 5.500867 42 H 11.887860 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587253 5.141622 5.891205 44 H 11.334416 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867562 6.891168 6.631557 46 H 4.589354 5.530700 4.446666 5.899253 3.688194 47 H 2.664816 8.941155 7.651599 8.952887 8.098486 48 H 2.666825 8.004642 6.646446 8.236678 5.947146 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783619 0.000000 39 H 3.023019 4.583697 2.405782 0.000000 40 H 5.021521 6.209491 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731796 2.497906 4.283761 42 H 6.214789 6.991690 4.554502 5.339758 4.212586 43 H 6.831470 5.670340 6.556941 8.231802 9.323961 44 H 7.098665 8.263758 3.744278 4.600371 6.581967 45 H 7.972318 6.748460 7.384604 9.197651 11.157181 46 H 5.406821 4.840950 4.341435 5.882843 9.420599 47 H 9.670494 8.509720 8.744779 10.619191 13.242987 48 H 7.709242 7.107676 6.403305 7.938114 11.838668 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389269 7.447223 0.000000 44 H 5.505679 4.152652 9.280190 0.000000 45 H 11.556806 9.167433 2.264004 10.224136 0.000000 46 H 8.351956 8.005100 4.767170 7.662370 4.279379 47 H 13.080872 11.118343 4.706556 11.477670 2.452030 48 H 10.373809 10.204488 6.322580 9.286228 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330247342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931887801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2420 927. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000003399 -0.000002039 2 9 0.000000104 -0.000003720 -0.000001492 3 9 0.000000461 -0.000000406 -0.000001872 4 8 0.000000014 0.000001425 0.000000490 5 7 -0.000000836 -0.000001859 0.000002717 6 7 0.000000349 0.000000211 -0.000001210 7 7 -0.000000971 -0.000000274 0.000003756 8 7 -0.000001345 -0.000002447 0.000004630 9 7 -0.000000139 0.000005537 0.000002193 10 6 0.000000038 -0.000000382 -0.000000270 11 6 0.000000493 -0.000000687 -0.000002156 12 6 -0.000000407 -0.000001946 0.000001165 13 6 0.000000183 -0.000000369 -0.000000733 14 6 0.000000952 0.000001054 -0.000003408 15 6 0.000000334 -0.000001083 -0.000001665 16 6 0.000000136 -0.000002065 -0.000001275 17 6 0.000000238 0.000001293 -0.000000525 18 6 0.000000153 -0.000000571 -0.000000927 19 6 0.000000299 -0.000002106 -0.000001703 20 6 0.000000295 0.000001309 -0.000000912 21 6 -0.000001075 -0.000003145 0.000003250 22 6 0.000000152 -0.000002495 -0.000001264 23 6 0.000000366 -0.000000388 -0.000001518 24 6 0.000000129 0.000000725 -0.000000253 25 6 -0.000001337 -0.000000650 0.000004931 26 6 0.000000053 0.000000079 -0.000000120 27 6 0.000000142 0.000002640 0.000000274 28 6 -0.000000005 0.000001338 0.000000420 29 6 0.000000118 0.000003880 0.000000927 30 6 -0.000000010 0.000003222 0.000001028 31 6 -0.000000223 0.000004455 0.000001736 32 1 0.000000566 -0.000001985 -0.000002807 33 1 -0.000000546 -0.000001669 0.000001669 34 1 -0.000000383 -0.000003394 0.000000519 35 1 0.000000871 0.000002307 -0.000002752 36 1 0.000001038 0.000001337 -0.000003695 37 1 0.000001271 0.000000745 -0.000004748 38 1 -0.000000373 0.000001493 0.000001775 39 1 0.000000213 0.000002611 -0.000000093 40 1 0.000000294 -0.000003436 -0.000002163 41 1 0.000000403 0.000002624 -0.000000780 42 1 -0.000000987 -0.000004586 0.000002566 43 1 0.000000049 -0.000003439 -0.000001182 44 1 -0.000001486 0.000000349 0.000005955 45 1 0.000000028 -0.000001395 -0.000000531 46 1 0.000000175 0.000003118 0.000000175 47 1 -0.000000115 0.000000804 0.000000593 48 1 0.000000052 0.000005344 0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005955 RMS 0.000001941 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 0.000000014 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -7.00D-11 DEPred=-5.79D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00236 0.00393 0.00540 0.00614 Eigenvalues --- 0.00850 0.00992 0.01164 0.01561 0.01585 Eigenvalues --- 0.01859 0.01918 0.01965 0.02118 0.02124 Eigenvalues --- 0.02180 0.02187 0.02208 0.02228 0.02237 Eigenvalues --- 0.02247 0.02250 0.02255 0.02282 0.02297 Eigenvalues --- 0.02314 0.02318 0.02329 0.02341 0.02473 Eigenvalues --- 0.02558 0.02664 0.03250 0.03523 0.04149 Eigenvalues --- 0.04878 0.05006 0.05297 0.05528 0.05674 Eigenvalues --- 0.05788 0.06057 0.06479 0.06796 0.07094 Eigenvalues --- 0.07748 0.07996 0.08405 0.09372 0.12760 Eigenvalues --- 0.14948 0.15602 0.15804 0.15979 0.15999 Eigenvalues --- 0.16000 0.16005 0.16012 0.16022 0.16034 Eigenvalues --- 0.16071 0.16150 0.16189 0.17041 0.17771 Eigenvalues --- 0.18226 0.19370 0.21526 0.22002 0.22319 Eigenvalues --- 0.22566 0.23132 0.23388 0.23931 0.24125 Eigenvalues --- 0.24716 0.24787 0.24893 0.25013 0.25162 Eigenvalues --- 0.25329 0.25834 0.26744 0.26895 0.27884 Eigenvalues --- 0.28957 0.29900 0.30251 0.31423 0.32082 Eigenvalues --- 0.33352 0.33536 0.34267 0.34872 0.34994 Eigenvalues --- 0.35015 0.35096 0.35346 0.35447 0.35919 Eigenvalues --- 0.35935 0.35974 0.36049 0.36079 0.36126 Eigenvalues --- 0.36213 0.36341 0.36584 0.36612 0.36919 Eigenvalues --- 0.37765 0.40195 0.41781 0.42936 0.42981 Eigenvalues --- 0.43828 0.44599 0.45305 0.46248 0.47129 Eigenvalues --- 0.47276 0.47676 0.48016 0.48175 0.48386 Eigenvalues --- 0.49280 0.49633 0.50448 0.52560 0.54113 Eigenvalues --- 0.54645 0.54816 0.56659 0.58151 0.61035 Eigenvalues --- 0.66796 0.67652 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.26552893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19335787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 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-0.00000 -0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.79135 -0.00000 0.00000 -0.00000 -0.00000 -0.79135 D7 1.33325 -0.00000 0.00000 -0.00000 -0.00000 1.33325 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D13 1.96172 -0.00000 0.00000 0.00000 0.00000 1.96172 D14 -2.24869 0.00000 0.00000 0.00000 0.00000 -2.24869 D15 -0.17876 0.00000 0.00000 0.00000 0.00000 -0.17876 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 -0.00000 0.00000 -0.00000 -0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 -0.00000 -0.00000 -0.90424 D31 1.24491 -0.00000 0.00000 -0.00000 -0.00000 1.24491 D32 -2.98759 0.00000 0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96559 0.00000 0.00000 -0.00000 -0.00000 -2.96559 D34 -0.81644 -0.00000 0.00000 -0.00000 -0.00000 -0.81644 D35 1.23424 0.00000 0.00000 -0.00000 -0.00000 1.23424 D36 1.19046 -0.00000 0.00000 -0.00000 -0.00000 1.19046 D37 -2.94357 -0.00000 0.00000 -0.00000 -0.00000 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00000 -0.00000 -0.89289 D39 1.28855 0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 0.00000 0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 -0.00000 0.00000 -0.00000 -0.00000 -3.03221 D49 0.11198 -0.00000 0.00000 0.00000 0.00000 0.11198 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94646 0.00000 0.00000 0.00000 0.00000 -1.94646 D52 -0.92811 0.00000 0.00000 -0.00000 -0.00000 -0.92811 D53 2.21608 0.00000 0.00000 0.00000 0.00000 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06609 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 D64 -1.27467 -0.00000 0.00000 -0.00000 -0.00000 -1.27467 D65 -2.26969 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03080 -0.00000 0.00000 -0.00000 -0.00000 -3.03080 D90 0.11118 -0.00000 0.00000 -0.00000 -0.00000 0.11118 D91 0.11728 0.00000 0.00000 -0.00000 -0.00000 0.11728 D92 -3.02392 -0.00000 0.00000 -0.00000 -0.00000 -3.02392 D93 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.147733D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597305 2.605475 2 9 0 -3.552197 -0.914108 1.745977 3 9 0 -6.931267 -0.946173 -1.482606 4 8 0 -0.781813 0.289190 -1.229415 5 7 0 -2.155344 1.985557 0.792049 6 7 0 1.555550 -1.055259 0.244776 7 7 0 -1.943825 2.720327 -0.320315 8 7 0 -3.759635 3.467967 0.783491 9 7 0 8.629815 0.828526 -1.738331 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269905 12 6 0 -1.356875 0.807935 1.038802 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487935 -0.938988 15 6 0 0.484342 -1.383563 0.891249 16 6 0 -3.928509 -0.752161 0.455801 17 6 0 -3.410409 -0.241532 -1.794936 18 6 0 2.646543 -0.947025 1.074614 19 6 0 -5.262376 -0.941271 0.156300 20 6 0 -4.740095 -0.422350 -2.148884 21 6 0 -3.247958 2.435156 1.424841 22 6 0 2.385733 -1.203347 2.393207 23 6 0 -5.644070 -0.769092 -1.162317 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930795 3.596654 -0.276126 26 6 0 5.115885 -0.571049 1.249858 27 6 0 4.003008 -0.208041 -0.854878 28 6 0 6.321954 -0.210232 0.681430 29 6 0 5.204986 0.153603 -1.433422 30 6 0 6.373618 0.155414 -0.667384 31 6 0 7.618535 0.527001 -1.258904 32 1 0 -1.530333 -1.997879 1.019774 33 1 0 -0.309800 1.097459 1.110609 34 1 0 -1.677515 0.381423 1.984445 35 1 0 -0.088050 -2.064618 -1.668719 36 1 0 -1.750471 -2.615710 -1.401896 37 1 0 -0.402002 -3.464941 -0.634813 38 1 0 -1.000100 1.231883 -1.316820 39 1 0 -2.680048 0.024199 -2.544444 40 1 0 -5.973702 -1.208785 0.922011 41 1 0 -5.077577 -0.298323 -3.166830 42 1 0 -3.619645 1.987724 2.331491 43 1 0 3.059520 -1.180688 3.232074 44 1 0 -3.048009 4.353609 -1.033079 45 1 0 5.093730 -0.861363 2.290938 46 1 0 3.092504 -0.211930 -1.435509 47 1 0 7.227135 -0.212436 1.271172 48 1 0 5.247064 0.436256 -2.475392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277421 0.000000 5 N 4.946616 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828748 7 N 5.862471 4.479458 6.298311 2.843793 1.349808 8 N 7.011564 4.491323 5.888893 4.798315 2.184344 9 N 9.333278 12.789784 15.664042 9.440795 11.138276 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550774 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172317 6.371270 2.792283 4.991860 15 C 1.745330 4.152661 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235077 9.913315 4.311659 5.633649 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788276 3.378351 5.783891 4.210952 1.340288 22 C 1.712068 5.980098 10.094283 5.038294 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603877 11.055696 5.099754 6.617460 25 C 6.978939 4.982170 6.172248 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455203 7.721178 27 C 4.959420 8.021477 10.977124 4.825145 6.741627 28 C 6.071266 9.956282 13.448885 7.373212 8.757757 29 C 6.274980 9.377464 12.186080 5.991808 7.904633 30 C 6.752638 10.270832 13.375277 7.178716 8.844352 31 C 8.176439 11.657245 14.625902 8.403765 10.092696 32 H 2.792565 2.406214 6.044673 3.293906 4.038596 33 H 3.253336 3.868234 7.398987 2.520279 2.072735 34 H 3.180018 2.291222 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936510 2.492932 5.170397 36 H 4.823351 4.006342 5.443759 3.067001 5.113607 37 H 3.908475 4.700919 7.049414 3.819857 5.900684 38 H 5.137410 4.527605 6.320613 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645761 2.961081 5.841397 4.859872 2.124632 43 H 2.445002 6.781914 11.049843 6.068053 6.570665 44 H 7.934096 5.977140 6.585549 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945406 7.930995 46 H 4.880083 7.400470 10.050736 3.912023 6.109899 47 H 6.772712 10.812575 14.442368 8.405226 9.648401 48 H 7.094060 9.852432 12.296685 6.158038 8.238455 6 7 8 9 10 6 N 0.000000 7 N 5.178803 0.000000 8 N 7.000070 2.252669 0.000000 9 N 7.584628 10.834737 12.916063 0.000000 10 C 3.194216 2.957286 4.400516 10.307665 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547421 2.418460 3.593634 10.365658 1.543370 13 C 4.628600 3.288610 4.147155 11.729995 1.526363 14 C 2.979498 5.373906 6.881706 10.002822 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496481 4.074248 4.236198 12.846178 2.558862 17 C 5.429856 3.619114 4.531073 12.087813 2.539147 18 C 1.374995 6.038773 7.785629 6.845786 4.380059 19 C 6.819453 4.964599 4.700317 14.132048 3.846636 20 C 6.765008 4.586852 4.969374 13.434572 3.828263 21 C 6.053862 2.197193 1.319030 12.396306 3.519274 22 C 2.308005 6.442321 7.885297 7.758007 4.737195 23 C 7.341412 5.155272 5.028909 14.374559 4.311337 24 C 2.445362 6.791899 8.700642 5.379526 5.486835 25 C 6.483744 1.320611 1.351415 11.976990 4.057462 26 C 3.731036 7.945948 9.762479 4.820352 6.766368 27 C 2.813728 6.650257 8.743906 4.823101 5.550252 28 C 4.860385 8.826934 10.732101 3.501497 7.862269 29 C 4.194768 7.676755 9.811428 3.503990 6.839536 30 C 5.050895 8.710860 10.759222 2.586587 7.899112 31 C 6.443942 9.855474 11.928261 1.159075 9.216259 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977145 2.711325 4.198532 9.386453 2.147921 34 H 3.942488 3.294437 3.912067 10.968136 2.193712 35 H 2.716927 5.306392 7.078373 9.185657 2.804509 36 H 4.009528 5.447981 6.769326 10.941951 2.747256 37 H 3.226803 6.382293 7.832655 10.061080 3.485010 38 H 3.768415 2.024624 4.126307 9.647571 1.926692 39 H 5.185101 3.571817 4.909195 11.367047 2.702149 40 H 7.561207 5.763784 5.176223 14.983015 4.705574 41 H 7.497359 5.199548 5.614886 13.827617 4.698394 42 H 6.355845 3.221359 2.146397 12.959801 3.911455 43 H 3.346880 7.271234 8.608509 7.731109 5.745602 44 H 7.216754 2.096394 2.142592 12.218640 4.891957 45 H 4.091832 8.317110 9.969832 5.620910 7.052485 46 H 2.428331 5.933498 8.088102 5.642346 4.775044 47 H 5.825008 9.759121 11.597082 3.479686 8.836928 48 H 4.821950 7.846669 10.046502 3.484270 7.171976 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371330 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995701 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501158 6.979114 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621387 8.269687 6.568714 4.715926 27 C 5.179958 5.774650 6.983546 5.293215 4.100222 28 C 7.328225 7.754276 9.364840 7.626030 5.958057 29 C 6.537152 7.042589 8.246566 6.554548 5.481920 30 C 7.501973 7.943386 9.359984 7.624927 6.283419 31 C 8.873260 9.269108 10.655309 8.922729 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688822 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669542 6.460482 41 H 5.578555 5.723178 3.413903 5.318315 6.969986 42 H 4.941074 2.860607 3.749418 6.231310 5.502961 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334592 6.779728 8.538659 6.892040 4.845439 46 H 4.519081 5.192236 6.137603 4.513444 3.686331 47 H 8.268459 8.647566 10.346989 8.606375 6.854279 48 H 6.995146 7.489974 8.494201 6.867038 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190228 6.804921 4.131263 4.812828 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521432 4.155538 7.319578 5.120159 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057475 7.472857 2.471646 9.349195 8.840941 28 C 10.267258 10.042523 3.769099 11.619246 11.420359 29 C 9.370715 8.632025 3.747967 10.643854 9.987404 30 C 10.402839 9.856781 4.259227 11.716549 11.226900 31 C 11.743539 11.068676 5.686718 13.041338 12.426950 32 H 2.760639 3.813402 4.307388 3.973682 4.777579 33 H 4.116421 4.455207 3.594604 5.440141 5.706280 34 H 2.947666 4.204130 4.614114 4.235901 5.206712 35 H 4.580967 3.791787 4.031487 5.600558 4.956726 36 H 3.415802 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559250 4.307629 5.533353 5.510791 38 H 3.956539 2.865160 4.874896 5.005965 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694759 7.032610 4.001128 5.209378 43 H 7.531526 8.246989 2.209022 8.875340 9.505987 44 H 5.390820 4.671947 8.060213 5.861212 5.188252 45 H 9.207630 9.455102 2.734137 10.574119 10.798559 46 H 7.291332 6.512906 2.653294 8.536381 7.867832 47 H 11.198417 11.070647 4.643284 12.560335 12.448110 48 H 9.705429 8.710583 4.612886 10.921158 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847675 2.534264 9.728024 0.000000 25 C 2.083977 7.644006 5.216027 8.073972 0.000000 26 C 8.889418 3.026677 11.028800 1.398222 9.189528 27 C 8.047367 3.762482 9.668268 1.398191 7.930213 28 C 9.956604 4.405712 12.120126 2.416767 10.051003 29 C 9.210180 4.942933 10.891596 2.416757 8.909819 30 C 10.106897 5.207367 12.063353 2.792942 9.928108 31 C 11.354480 6.611674 13.326135 4.220453 11.030730 32 H 4.771385 4.225301 4.816043 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.608005 3.877967 34 H 2.645235 4.380476 5.192239 5.889990 4.125361 35 H 6.308970 4.833284 5.727494 4.808712 6.486179 36 H 5.978642 5.788416 4.315959 6.336004 6.422927 37 H 6.866788 4.696294 5.918203 5.337357 7.509299 38 H 3.743987 5.581981 5.059074 5.562391 3.225333 39 H 4.678724 7.179792 3.365266 7.308239 4.239172 40 H 4.578299 8.487909 2.155553 9.943331 5.812664 41 H 5.648261 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800831 4.889276 8.190650 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427001 44 H 3.124390 8.493807 5.744415 8.685461 1.076893 45 H 9.011156 2.731421 11.279797 2.155349 9.531880 46 H 7.442454 4.017649 8.758583 2.137561 7.220084 47 H 10.805598 5.067548 13.111051 3.397111 10.958415 48 H 9.558913 5.880371 11.036023 3.397147 9.038930 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678148 4.916074 6.773065 6.146204 6.979741 34 H 6.899065 6.377896 8.126464 7.687817 8.479624 35 H 6.150592 4.565739 7.074609 5.743875 6.905387 36 H 7.639325 6.260880 8.677017 7.486553 8.615072 37 H 6.509506 5.482695 7.585329 6.720859 7.682256 38 H 6.873403 5.226649 7.725618 6.299157 7.480125 39 H 8.690662 6.897232 9.565420 7.963973 9.247131 40 H 11.112746 10.183003 12.338482 11.505095 12.523718 41 H 11.112524 9.370715 12.031882 10.437435 11.729577 42 H 9.166609 8.548635 10.314509 9.767941 10.593201 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803735 8.399836 10.562405 9.268887 10.321126 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294487 3.328523 0.000000 34 H 9.846678 2.571639 1.773962 0.000000 35 H 8.141001 3.051660 4.215753 4.674946 0.000000 36 H 9.883085 2.508916 4.709123 4.522768 1.771593 37 H 8.980763 2.482550 4.885744 4.825138 1.768737 38 H 8.647606 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256089 4.486577 4.652259 3.442166 40 H 13.875094 4.513951 6.118342 4.702631 6.487313 41 H 12.865170 5.744483 6.555638 6.209518 5.500865 42 H 11.887865 4.687308 3.638433 2.544113 6.700397 43 H 6.623420 5.160312 4.587253 5.141622 5.891205 44 H 11.334421 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867563 6.891170 6.631557 46 H 4.589354 5.530700 4.446672 5.899257 3.688192 47 H 2.664816 8.941155 7.651601 8.952890 8.098486 48 H 2.666825 8.004642 6.646452 8.236683 5.947144 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583697 2.405782 0.000000 40 H 5.021519 6.209491 5.975445 4.938088 0.000000 41 H 4.422094 6.188665 4.731795 2.497905 4.283761 42 H 6.214788 6.991690 4.554502 5.339758 4.212586 43 H 6.831470 5.670341 6.556939 8.231801 9.323963 44 H 7.098665 8.263758 3.744278 4.600371 6.581967 45 H 7.972318 6.748460 7.384603 9.197650 11.157182 46 H 5.406819 4.840947 4.341438 5.882843 9.420600 47 H 9.670493 8.509718 8.744779 10.619190 13.242988 48 H 7.709240 7.107672 6.403309 7.938114 11.838669 41 42 43 44 45 41 H 0.000000 42 H 6.130507 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505680 4.152652 9.280189 0.000000 45 H 11.556805 9.167434 2.264004 10.224136 0.000000 46 H 8.351955 8.005105 4.767170 7.662376 4.279379 47 H 13.080871 11.118346 4.706555 11.477671 2.452029 48 H 10.373808 10.204494 6.322580 9.286235 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329541896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931182360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003414 -0.000002066 2 9 0.000000130 -0.000003718 -0.000001432 3 9 0.000000443 -0.000000383 -0.000001844 4 8 -0.000000030 0.000001426 0.000000498 5 7 -0.000000735 -0.000001845 0.000002576 6 7 0.000000313 0.000000289 -0.000001168 7 7 -0.000001088 -0.000000231 0.000003713 8 7 -0.000001373 -0.000002362 0.000004585 9 7 -0.000000128 0.000005623 0.000002189 10 6 0.000000056 -0.000000373 -0.000000303 11 6 0.000000523 -0.000000674 -0.000002124 12 6 -0.000000385 -0.000001989 0.000001149 13 6 0.000000198 -0.000000359 -0.000000814 14 6 0.000000945 0.000001042 -0.000003411 15 6 0.000000308 -0.000001139 -0.000001688 16 6 0.000000207 -0.000002048 -0.000001284 17 6 0.000000198 0.000001262 -0.000000546 18 6 0.000000225 -0.000000556 -0.000000894 19 6 0.000000224 -0.000002089 -0.000001671 20 6 0.000000362 0.000001309 -0.000000888 21 6 -0.000001130 -0.000003076 0.000003365 22 6 0.000000177 -0.000002536 -0.000001313 23 6 0.000000370 -0.000000371 -0.000001630 24 6 0.000000127 0.000000706 -0.000000237 25 6 -0.000001204 -0.000000796 0.000004930 26 6 0.000000020 0.000000019 -0.000000149 27 6 0.000000117 0.000002652 0.000000316 28 6 -0.000000021 0.000001294 0.000000475 29 6 0.000000058 0.000003933 0.000000908 30 6 0.000000018 0.000003239 0.000001026 31 6 -0.000000195 0.000004412 0.000001729 32 1 0.000000564 -0.000001981 -0.000002806 33 1 -0.000000553 -0.000001669 0.000001667 34 1 -0.000000396 -0.000003395 0.000000553 35 1 0.000000872 0.000002298 -0.000002750 36 1 0.000001043 0.000001341 -0.000003695 37 1 0.000001262 0.000000746 -0.000004746 38 1 -0.000000363 0.000001479 0.000001775 39 1 0.000000189 0.000002584 -0.000000064 40 1 0.000000276 -0.000003429 -0.000002130 41 1 0.000000402 0.000002613 -0.000000752 42 1 -0.000001001 -0.000004597 0.000002636 43 1 0.000000046 -0.000003449 -0.000001188 44 1 -0.000001497 0.000000330 0.000005969 45 1 0.000000038 -0.000001423 -0.000000550 46 1 0.000000177 0.000003138 0.000000175 47 1 -0.000000104 0.000000787 0.000000589 48 1 0.000000048 0.000005382 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001942 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 0.000000077 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 Trust test= 0.00D+00 RLast= 4.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00372 0.00408 0.00534 0.00620 Eigenvalues --- 0.00860 0.00988 0.01142 0.01564 0.01578 Eigenvalues --- 0.01859 0.01897 0.01979 0.02120 0.02130 Eigenvalues --- 0.02181 0.02187 0.02204 0.02222 0.02235 Eigenvalues --- 0.02246 0.02252 0.02255 0.02281 0.02301 Eigenvalues --- 0.02314 0.02319 0.02334 0.02337 0.02500 Eigenvalues --- 0.02575 0.02630 0.03249 0.03478 0.04121 Eigenvalues --- 0.04709 0.04890 0.05294 0.05532 0.05671 Eigenvalues --- 0.05788 0.06032 0.06428 0.06783 0.06984 Eigenvalues --- 0.07741 0.07973 0.08404 0.09304 0.12647 Eigenvalues --- 0.14497 0.15596 0.15757 0.15949 0.15998 Eigenvalues --- 0.16000 0.16005 0.16010 0.16021 0.16030 Eigenvalues --- 0.16040 0.16148 0.16183 0.16946 0.17749 Eigenvalues --- 0.18212 0.19281 0.21455 0.21907 0.22244 Eigenvalues --- 0.22503 0.23030 0.23287 0.23916 0.24049 Eigenvalues --- 0.24615 0.24729 0.24869 0.25008 0.25182 Eigenvalues --- 0.25325 0.25832 0.26684 0.26865 0.27815 Eigenvalues --- 0.28798 0.29920 0.30204 0.31333 0.31848 Eigenvalues --- 0.33300 0.33509 0.34246 0.34809 0.34991 Eigenvalues --- 0.35004 0.35078 0.35342 0.35430 0.35918 Eigenvalues --- 0.35934 0.35973 0.36038 0.36073 0.36121 Eigenvalues --- 0.36201 0.36346 0.36582 0.36609 0.36891 Eigenvalues --- 0.37656 0.40127 0.41736 0.42818 0.42949 Eigenvalues --- 0.43656 0.44506 0.45217 0.46248 0.47010 Eigenvalues --- 0.47271 0.47655 0.47960 0.48172 0.48384 Eigenvalues --- 0.49258 0.49589 0.50422 0.52534 0.54085 Eigenvalues --- 0.54474 0.54683 0.56673 0.58076 0.61027 Eigenvalues --- 0.66756 0.67250 1.29027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.64314846D-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= 1.65791837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-6.222243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733179 -1.597359 2.605474 2 9 0 -3.552186 -0.914052 1.745996 3 9 0 -6.931283 -0.946144 -1.482559 4 8 0 -0.781810 0.289138 -1.229446 5 7 0 -2.155300 1.985556 0.792005 6 7 0 1.555539 -1.055277 0.244782 7 7 0 -1.943792 2.720301 -0.320378 8 7 0 -3.759566 3.467994 0.783452 9 7 0 8.629774 0.828647 -1.738294 10 6 0 -1.498915 -0.196738 -0.124181 11 6 0 -0.868851 -1.561550 0.269907 12 6 0 -1.356843 0.807929 1.038767 13 6 0 -2.968061 -0.400404 -0.484618 14 6 0 -0.773319 -2.487976 -0.938974 15 6 0 0.484334 -1.383595 0.891251 16 6 0 -3.928506 -0.752131 0.455818 17 6 0 -3.410416 -0.241570 -1.794936 18 6 0 2.646533 -0.947052 1.074619 19 6 0 -5.262379 -0.941227 0.156334 20 6 0 -4.740108 -0.422375 -2.148868 21 6 0 -3.247893 2.435187 1.424812 22 6 0 2.385726 -1.203395 2.393209 23 6 0 -5.644080 -0.769077 -1.162285 24 6 0 3.940022 -0.573324 0.493295 25 6 0 -2.930746 3.596647 -0.276184 26 6 0 5.115883 -0.571132 1.249846 27 6 0 4.002972 -0.207937 -0.854840 28 6 0 6.321947 -0.210283 0.681424 29 6 0 5.204944 0.153738 -1.433377 30 6 0 6.373590 0.155473 -0.667361 31 6 0 7.618500 0.527095 -1.258873 32 1 0 -1.530348 -1.997888 1.019780 33 1 0 -0.309763 1.097441 1.110557 34 1 0 -1.677476 0.381436 1.984422 35 1 0 -0.088059 -2.064678 -1.668708 36 1 0 -1.750489 -2.615745 -1.401885 37 1 0 -0.402034 -3.464984 -0.634787 38 1 0 -1.000093 1.231830 -1.316870 39 1 0 -2.680057 0.024130 -2.544457 40 1 0 -5.973703 -1.208710 0.922057 41 1 0 -5.077596 -0.298369 -3.166816 42 1 0 -3.619569 1.987776 2.331477 43 1 0 3.059514 -1.180739 3.232075 44 1 0 -3.047964 4.353589 -1.033149 45 1 0 5.093745 -0.861536 2.290901 46 1 0 3.092456 -0.211769 -1.435455 47 1 0 7.227140 -0.212549 1.271148 48 1 0 5.247006 0.436476 -2.475325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710916 4.673638 0.000000 4 O 4.534388 4.239800 6.277420 0.000000 5 N 4.946642 3.356951 6.048018 2.974992 0.000000 6 N 2.557928 5.325640 8.661510 3.073110 4.828711 7 N 5.862505 4.479437 6.298297 2.843793 1.349808 8 N 7.011584 4.491305 5.888905 4.798324 2.184344 9 N 9.333277 12.789739 15.664028 9.440759 11.138164 10 C 3.794074 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130236 6.340579 2.383418 3.809134 12 C 3.550798 2.878354 6.364608 2.396790 1.444034 13 C 4.967952 2.362345 4.123208 2.410380 2.825447 14 C 3.952954 4.172338 6.371284 2.792277 4.991859 15 C 1.745330 4.152656 7.798571 2.983038 4.281203 16 C 5.202570 1.353659 3.579331 3.718340 3.279057 17 C 6.194445 3.607011 3.604234 2.740620 3.636987 18 C 2.535219 6.235058 9.913310 4.311661 5.633619 19 C 6.509647 2.335064 2.339067 4.848678 4.315562 20 C 7.344469 4.101569 2.349372 4.125495 4.596532 21 C 5.788292 3.378336 5.783905 4.210959 1.340287 22 C 1.712068 5.980084 10.094276 5.038311 5.775309 23 C 7.453287 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603850 11.055689 5.099743 6.617405 25 C 6.978968 4.982149 6.172243 4.057863 2.082776 26 C 4.700954 8.689027 12.358838 6.455211 7.721165 27 C 4.959416 8.021431 10.977108 4.825096 6.741500 28 C 6.071266 9.956259 13.448881 7.373209 8.757720 29 C 6.274977 9.377415 12.186064 5.991756 7.904497 30 C 6.752637 10.270793 13.375266 7.178688 8.844259 31 C 8.176438 11.657203 14.625890 8.403732 10.092591 32 H 2.792562 2.406224 6.044664 3.293906 4.038598 33 H 3.253375 3.868229 7.398987 2.520277 2.072736 34 H 3.180030 2.291217 6.433110 3.337616 2.055085 35 H 4.377379 4.998431 6.936533 2.492928 5.170396 36 H 4.823343 4.006373 5.443777 3.066988 5.113609 37 H 3.908454 4.700940 7.049423 3.819853 5.900684 38 H 5.137443 4.527597 6.320604 0.971575 2.519913 39 H 6.387581 4.477586 4.487982 2.324397 3.905707 40 H 6.925836 2.574770 2.601553 5.816207 4.980005 41 H 8.292876 5.180893 2.586985 4.748930 5.424794 42 H 5.645767 2.961070 5.841421 4.859879 2.124632 43 H 2.445003 6.781897 11.049834 6.068071 6.570666 44 H 7.934129 5.977118 6.585538 4.657655 3.120195 45 H 4.433388 8.663244 12.603469 6.945433 7.931033 46 H 4.880077 7.400412 10.050715 3.911942 6.109727 47 H 6.772714 10.812560 14.442368 8.405233 9.648390 48 H 7.094056 9.852372 12.296663 6.157966 8.238278 6 7 8 9 10 6 N 0.000000 7 N 5.178775 0.000000 8 N 7.000035 2.252669 0.000000 9 N 7.584627 10.834628 12.915924 0.000000 10 C 3.194200 2.957283 4.400522 10.307625 0.000000 11 C 2.476814 4.454007 5.823768 9.998489 1.554026 12 C 3.547382 2.418461 3.593634 10.365569 1.543370 13 C 4.628590 3.288601 4.147165 11.729964 1.526363 14 C 2.979511 5.373902 6.881715 10.002853 2.537745 15 C 1.293521 4.919939 6.446721 8.840629 2.524482 16 C 5.496471 4.074230 4.236194 12.846144 2.558862 17 C 5.429851 3.619114 4.531098 12.087794 2.539147 18 C 1.374995 6.038756 7.785596 6.845785 4.380049 19 C 6.819445 4.964580 4.700314 14.132020 3.846636 20 C 6.765005 4.586847 4.969400 13.434559 3.828263 21 C 6.053823 2.197193 1.319030 12.396176 3.519280 22 C 2.308005 6.442335 7.885290 7.758005 4.737199 23 C 7.341408 5.155259 5.028922 14.374541 4.311336 24 C 2.445362 6.791855 8.700580 5.379526 5.486814 25 C 6.483715 1.320611 1.351415 11.976862 4.057464 26 C 3.731032 7.945952 9.762461 4.820352 6.766364 27 C 2.813730 6.650130 8.743767 4.823101 5.550203 28 C 4.860382 8.826912 10.732056 3.501497 7.862256 29 C 4.194769 7.676616 9.811271 3.503990 6.839485 30 C 5.050894 8.710774 10.759112 2.586587 7.899078 31 C 6.443941 9.855373 11.928133 1.159075 9.216221 32 H 3.318409 4.922221 5.907717 10.900659 2.133957 33 H 2.977098 2.711329 4.198531 9.386348 2.147920 34 H 3.942446 3.294437 3.912066 10.968045 2.193712 35 H 2.716937 5.306388 7.078383 9.185684 2.804510 36 H 4.009537 5.447972 6.769340 10.941977 2.747255 37 H 3.226828 6.382289 7.832662 10.061141 3.485010 38 H 3.768404 2.024626 4.126314 9.647513 1.926691 39 H 5.185098 3.571827 4.909228 11.367032 2.702150 40 H 7.561199 5.763761 5.176212 14.982985 4.705574 41 H 7.497358 5.199548 5.614918 13.827611 4.698394 42 H 6.355802 3.221359 2.146398 12.959669 3.911461 43 H 3.346880 7.271252 8.608502 7.731106 5.745606 44 H 7.216729 2.096394 2.142592 12.218511 4.891958 45 H 4.091826 8.317167 9.969871 5.620911 7.052499 46 H 2.428336 5.933315 8.087917 5.642346 4.774972 47 H 5.825004 9.759127 11.597066 3.479686 8.836924 48 H 4.821953 7.846479 10.046296 3.484270 7.171909 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866089 3.844309 2.480136 0.000000 16 C 3.170365 3.063833 1.389456 3.861841 4.479007 17 C 3.530648 3.653558 1.392063 3.568375 4.867124 18 C 3.658291 4.371299 5.852667 4.257275 2.213436 19 C 4.438557 4.369376 2.442786 4.872760 5.810378 20 C 4.704766 4.808446 2.431123 4.633138 6.120544 21 C 4.792447 2.524494 3.429985 5.995710 5.366311 22 C 3.902430 4.459457 6.131046 4.767930 2.429741 23 C 5.047970 5.070698 2.785001 5.169991 6.492465 24 C 4.914443 5.501106 6.979099 5.285155 3.571650 25 C 5.581811 3.461678 4.002655 6.489717 6.150486 26 C 6.144774 6.621370 8.269684 6.568708 4.715924 27 C 5.179959 5.774543 6.983510 5.293261 4.100222 28 C 7.328222 7.754241 9.364831 7.626032 5.958055 29 C 6.537153 7.042478 8.246528 6.554594 5.481920 30 C 7.501972 7.943309 9.359959 7.624952 6.283418 31 C 8.873259 9.269024 10.655281 8.922758 7.692210 32 H 1.091000 2.811240 2.623392 2.156386 2.110170 33 H 2.844205 1.088737 3.443061 4.155800 2.614234 34 H 2.714522 1.085801 2.893621 4.194910 2.997295 35 H 2.149651 4.146336 3.530764 1.086864 2.710147 36 H 2.164139 4.222947 2.689163 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728849 38 H 3.215285 2.419915 2.688816 3.745823 3.730921 39 H 3.703443 3.899325 2.122761 3.538913 4.878437 40 H 5.158421 5.039429 3.415549 5.669564 6.460478 41 H 5.578550 5.723183 3.413902 5.318313 6.969984 42 H 4.941076 2.860606 3.749434 6.231320 5.502945 43 H 4.934725 5.316917 7.124212 5.813530 3.485995 44 H 6.437030 4.441220 4.786201 7.210402 7.006834 45 H 6.334586 6.779751 8.538669 6.892012 4.845434 46 H 4.519084 5.192092 6.137552 4.513516 3.686332 47 H 8.268455 8.647550 10.346986 8.606366 6.854276 48 H 6.995148 7.489835 8.494151 6.867102 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606970 6.739338 0.000000 19 C 1.380096 2.779701 7.962045 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190252 6.804882 4.131266 4.812853 22 C 6.620170 7.215326 1.368360 7.972820 8.486340 23 C 2.358334 2.380707 8.588927 1.383505 1.382286 24 C 7.870649 7.705518 1.466535 9.215914 9.074605 25 C 4.521419 4.155551 7.319556 5.120145 4.788870 26 C 9.080982 9.059641 2.503940 10.442273 10.426598 27 C 8.057439 7.472833 2.471645 9.349166 8.840924 28 C 10.267244 10.042521 3.769098 11.619234 11.420359 29 C 9.370676 8.632000 3.747966 10.643823 9.987386 30 C 10.402810 9.856766 4.259226 11.716526 11.226890 31 C 11.743507 11.068659 5.686718 13.041312 12.426938 32 H 2.760638 3.813389 4.307389 3.973679 4.777565 33 H 4.116419 4.455209 3.594568 5.440139 5.706282 34 H 2.947667 4.204136 4.614073 4.235903 5.206718 35 H 4.580985 3.791796 4.031491 5.600581 4.956740 36 H 3.415828 2.923449 5.315205 4.191113 3.782417 37 H 4.580938 4.559244 4.307645 5.533369 5.510789 38 H 3.956530 2.865155 4.874897 5.005955 4.173288 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625555 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334760 4.694785 7.032562 4.001141 5.209407 43 H 7.531516 8.246992 2.209022 8.875328 9.505986 44 H 5.390804 4.671957 8.060197 5.861193 5.188258 45 H 9.207633 9.455114 2.734136 10.574120 10.798568 46 H 7.291284 6.512869 2.653292 8.536344 7.867806 47 H 11.198408 11.070651 4.643283 12.560329 12.448115 48 H 9.705380 8.710547 4.612885 10.921120 10.029289 21 22 23 24 25 21 C 0.000000 22 C 6.776042 0.000000 23 C 4.764671 8.792495 0.000000 24 C 7.847610 2.534264 9.728015 0.000000 25 C 2.083976 7.644013 5.216024 8.073921 0.000000 26 C 8.889394 3.026680 11.028797 1.398222 9.189526 27 C 8.047233 3.762478 9.668248 1.398191 7.930078 28 C 9.956554 4.405713 12.120120 2.416766 10.050973 29 C 9.210032 4.942930 10.891574 2.416757 8.909666 30 C 10.106790 5.207366 12.063338 2.792941 9.928009 31 C 11.354360 6.611673 13.326118 4.220453 11.030613 32 H 4.771390 4.225301 4.816033 5.677281 5.910960 33 H 3.243598 3.768913 6.091358 4.607942 3.877968 34 H 2.645234 4.380458 5.192243 5.889932 4.125361 35 H 6.308977 4.833279 5.727514 4.808724 6.486184 36 H 5.978657 5.788414 4.315976 6.336016 6.422929 37 H 6.866795 4.696291 5.918211 5.337388 7.509301 38 H 3.743994 5.582005 5.059065 5.562375 3.225338 39 H 4.678753 7.179799 3.365265 7.308237 4.239197 40 H 4.578295 8.487896 2.155553 9.943314 5.812643 41 H 5.648290 9.350621 2.135559 9.735986 5.304326 42 H 1.077201 6.800806 4.889300 8.190577 3.140515 43 H 7.491629 1.076197 9.758710 2.940265 8.427010 44 H 3.124390 8.493821 5.744406 8.685416 1.076893 45 H 9.011183 2.731428 11.279801 2.155349 9.531934 46 H 7.442280 4.017643 8.758555 2.137561 7.219896 47 H 10.805574 5.067552 13.111049 3.397110 10.958414 48 H 9.558724 5.880367 11.035995 3.397147 9.038723 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110299 8.060307 7.484092 8.363949 33 H 5.678131 4.915941 6.773025 6.146068 6.979648 34 H 6.899037 6.377794 8.126420 7.687710 8.479544 35 H 6.150581 4.565786 7.074607 5.743921 6.905408 36 H 7.639318 6.260918 8.677018 7.486592 8.615092 37 H 6.509503 5.482778 7.585341 6.720944 7.682307 38 H 6.873417 5.226572 7.725616 6.299074 7.480080 39 H 8.690670 6.897212 9.565424 7.963952 9.247121 40 H 11.112735 10.182973 12.338467 11.505063 12.523693 41 H 11.112530 9.370705 12.031886 10.437424 11.729573 42 H 9.166573 8.548503 10.314450 9.767796 10.593091 43 H 2.920532 4.305732 4.253360 5.305671 5.289060 44 H 9.803741 8.399703 10.562382 9.268733 10.321029 45 H 1.081027 3.393031 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760596 0.000000 33 H 8.294386 3.328532 0.000000 34 H 9.846591 2.571646 1.773962 0.000000 35 H 8.141026 3.051660 4.215739 4.674941 0.000000 36 H 9.883109 2.508918 4.709119 4.522775 1.771593 37 H 8.980821 2.482550 4.885740 4.825137 1.768737 38 H 8.647553 4.021465 2.527255 3.475708 3.438395 39 H 10.390668 4.256074 4.486582 4.652266 3.442166 40 H 13.875066 4.513951 6.118340 4.702632 6.487338 41 H 12.865166 5.744468 6.555641 6.209524 5.500877 42 H 11.887742 4.687313 3.638428 2.544111 6.700404 43 H 6.623418 5.160312 4.587261 5.141605 5.891200 44 H 11.334305 6.845359 4.764003 5.173197 7.096416 45 H 4.572044 6.840004 5.867597 6.891178 6.631526 46 H 4.589355 5.530707 4.446493 5.899127 3.688272 47 H 2.664815 8.941153 7.651585 8.952863 8.098473 48 H 2.666825 8.004649 6.646284 8.236553 5.947210 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920989 4.783615 0.000000 39 H 3.022996 4.583682 2.405782 0.000000 40 H 5.021553 6.209511 5.975435 4.938088 0.000000 41 H 4.422086 6.188658 4.731790 2.497905 4.283761 42 H 6.214809 6.991698 4.554508 5.339786 4.212592 43 H 6.831468 5.670336 6.556965 8.231810 9.323946 44 H 7.098663 8.263760 3.744283 4.600394 6.581941 45 H 7.972292 6.748420 7.384649 9.197667 11.157180 46 H 5.406879 4.841068 4.341313 5.882809 9.420562 47 H 9.670484 8.509713 8.744794 10.619199 13.242977 48 H 7.709296 7.107785 6.403190 7.938081 11.838629 41 42 43 44 45 41 H 0.000000 42 H 6.130540 0.000000 43 H 10.389270 7.447195 0.000000 44 H 5.505693 4.152651 9.280205 0.000000 45 H 11.556816 9.167446 2.264021 10.224200 0.000000 46 H 8.351937 8.004939 4.767161 7.662186 4.279378 47 H 13.080879 11.118310 4.706562 11.477681 2.452031 48 H 10.373791 10.204314 6.322572 9.286020 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890139 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7349180217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6950820599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000005 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1516 397. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000003626 -0.000002047 2 9 0.000000106 -0.000003759 -0.000001481 3 9 0.000000559 -0.000000405 -0.000001843 4 8 -0.000000052 0.000001539 0.000000377 5 7 -0.000000610 -0.000001980 0.000002744 6 7 0.000000292 0.000000136 -0.000001186 7 7 -0.000000824 0.000000022 0.000003868 8 7 -0.000001145 -0.000002524 0.000004730 9 7 -0.000000070 0.000005582 0.000002163 10 6 0.000000026 -0.000000327 -0.000000244 11 6 0.000000488 -0.000000721 -0.000002029 12 6 -0.000000566 -0.000001933 0.000001240 13 6 0.000000182 -0.000000355 -0.000000773 14 6 0.000000979 0.000000952 -0.000003501 15 6 0.000000341 -0.000000823 -0.000001687 16 6 0.000000021 -0.000002114 -0.000001255 17 6 0.000000179 0.000001307 -0.000000619 18 6 0.000000132 -0.000000693 -0.000000933 19 6 0.000000439 -0.000002107 -0.000001553 20 6 0.000000380 0.000001309 -0.000000861 21 6 -0.000001375 -0.000003341 0.000003298 22 6 0.000000164 -0.000002286 -0.000001201 23 6 0.000000191 -0.000000380 -0.000001742 24 6 0.000000175 0.000000691 -0.000000158 25 6 -0.000001516 -0.000000725 0.000004699 26 6 0.000000129 0.000000137 -0.000000027 27 6 0.000000140 0.000002629 -0.000000016 28 6 -0.000000050 0.000001291 0.000000633 29 6 0.000000057 0.000003859 0.000000960 30 6 0.000000098 0.000003351 0.000000846 31 6 -0.000000391 0.000004297 0.000001804 32 1 0.000000599 -0.000001997 -0.000002830 33 1 -0.000000551 -0.000001663 0.000001607 34 1 -0.000000351 -0.000003370 0.000000457 35 1 0.000000854 0.000002292 -0.000002742 36 1 0.000001060 0.000001347 -0.000003666 37 1 0.000001243 0.000000756 -0.000004740 38 1 -0.000000313 0.000001480 0.000001816 39 1 0.000000220 0.000002628 -0.000000037 40 1 0.000000273 -0.000003449 -0.000002144 41 1 0.000000359 0.000002623 -0.000000799 42 1 -0.000000955 -0.000004443 0.000002587 43 1 0.000000072 -0.000003456 -0.000001181 44 1 -0.000001448 0.000000355 0.000005926 45 1 0.000000036 -0.000001350 -0.000000561 46 1 0.000000227 0.000003114 0.000000205 47 1 -0.000000107 0.000000801 0.000000610 48 1 0.000000027 0.000005328 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005926 RMS 0.000001942 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 0.000000063 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= 1.46D-11 DEPred=-6.22D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00151 0.00223 0.00395 0.00559 0.00620 Eigenvalues --- 0.00855 0.00988 0.01135 0.01562 0.01584 Eigenvalues --- 0.01855 0.01913 0.01976 0.02120 0.02127 Eigenvalues --- 0.02181 0.02187 0.02207 0.02229 0.02237 Eigenvalues --- 0.02247 0.02255 0.02257 0.02284 0.02298 Eigenvalues --- 0.02314 0.02318 0.02330 0.02346 0.02474 Eigenvalues --- 0.02559 0.02709 0.03253 0.03508 0.04149 Eigenvalues --- 0.04879 0.05095 0.05293 0.05528 0.05673 Eigenvalues --- 0.05785 0.06052 0.06423 0.06761 0.07091 Eigenvalues --- 0.07753 0.07998 0.08409 0.09401 0.12777 Eigenvalues --- 0.15017 0.15583 0.15785 0.15971 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16022 0.16031 Eigenvalues --- 0.16052 0.16156 0.16193 0.16980 0.17749 Eigenvalues --- 0.18235 0.19386 0.21553 0.22015 0.22247 Eigenvalues --- 0.22593 0.23145 0.23333 0.23930 0.24099 Eigenvalues --- 0.24611 0.24743 0.24899 0.25010 0.25178 Eigenvalues --- 0.25325 0.25833 0.26727 0.26900 0.27801 Eigenvalues --- 0.28987 0.29919 0.30214 0.31479 0.32027 Eigenvalues --- 0.33366 0.33625 0.34354 0.34895 0.34995 Eigenvalues --- 0.35013 0.35076 0.35340 0.35506 0.35918 Eigenvalues --- 0.35935 0.35973 0.36049 0.36078 0.36135 Eigenvalues --- 0.36215 0.36349 0.36584 0.36610 0.36995 Eigenvalues --- 0.37658 0.40296 0.41827 0.42945 0.43112 Eigenvalues --- 0.44005 0.44719 0.45262 0.46256 0.47022 Eigenvalues --- 0.47286 0.47690 0.47952 0.48175 0.48390 Eigenvalues --- 0.49280 0.49647 0.50395 0.52567 0.54090 Eigenvalues --- 0.54446 0.54717 0.56765 0.58163 0.61025 Eigenvalues --- 0.66732 0.67024 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.11375542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62110 0.37890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 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-3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.480042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733180 -1.597356 2.605469 2 9 0 -3.552187 -0.914069 1.745991 3 9 0 -6.931281 -0.946146 -1.482566 4 8 0 -0.781813 0.289152 -1.229441 5 7 0 -2.155308 1.985556 0.792018 6 7 0 1.555542 -1.055272 0.244778 7 7 0 -1.943799 2.720307 -0.320360 8 7 0 -3.759581 3.467985 0.783465 9 7 0 8.629785 0.828620 -1.738299 10 6 0 -1.498917 -0.196732 -0.124179 11 6 0 -0.868849 -1.561544 0.269902 12 6 0 -1.356848 0.807929 1.038776 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773315 -2.487965 -0.938983 15 6 0 0.484335 -1.383589 0.891248 16 6 0 -3.928507 -0.752139 0.455815 17 6 0 -3.410417 -0.241557 -1.794935 18 6 0 2.646535 -0.947047 1.074616 19 6 0 -5.262378 -0.941237 0.156328 20 6 0 -4.740108 -0.422363 -2.148870 21 6 0 -3.247906 2.435178 1.424822 22 6 0 2.385728 -1.203390 2.393206 23 6 0 -5.644080 -0.769077 -1.162290 24 6 0 3.940025 -0.573324 0.493293 25 6 0 -2.930758 3.596647 -0.276167 26 6 0 5.115880 -0.571093 1.249854 27 6 0 4.002985 -0.207980 -0.854854 28 6 0 6.321945 -0.210253 0.681432 29 6 0 5.204958 0.153688 -1.433392 30 6 0 6.373597 0.155459 -0.667365 31 6 0 7.618510 0.527072 -1.258878 32 1 0 -1.530345 -1.997888 1.019773 33 1 0 -0.309769 1.097443 1.110568 34 1 0 -1.677482 0.381430 1.984427 35 1 0 -0.088056 -2.064661 -1.668715 36 1 0 -1.750484 -2.615734 -1.401894 37 1 0 -0.402027 -3.464973 -0.634800 38 1 0 -1.000096 1.231845 -1.316858 39 1 0 -2.680058 0.024153 -2.544453 40 1 0 -5.973702 -1.208728 0.922048 41 1 0 -5.077595 -0.298350 -3.166816 42 1 0 -3.619583 1.987762 2.331484 43 1 0 3.059515 -1.180738 3.232072 44 1 0 -3.047976 4.353592 -1.033130 45 1 0 5.093734 -0.861460 2.290920 46 1 0 3.092475 -0.211839 -1.435477 47 1 0 7.227132 -0.212489 1.271165 48 1 0 5.247027 0.436391 -2.475348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423794 0.000000 3 F 8.710917 4.673638 0.000000 4 O 4.534385 4.239800 6.277420 0.000000 5 N 4.946638 3.356957 6.048019 2.974991 0.000000 6 N 2.557928 5.325642 8.661512 3.073113 4.828717 7 N 5.862501 4.479443 6.298300 2.843792 1.349808 8 N 7.011582 4.491310 5.888899 4.798320 2.184344 9 N 9.333277 12.789749 15.664035 9.440770 11.138188 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340579 2.383418 3.809134 12 C 3.550795 2.878357 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172333 6.371283 2.792278 4.991860 15 C 1.745330 4.152655 7.798572 2.983037 4.281203 16 C 5.202570 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235060 9.913311 4.311662 5.633624 19 C 6.509647 2.335064 2.339067 4.848678 4.315566 20 C 7.344469 4.101569 2.349372 4.125495 4.596530 21 C 5.788290 3.378341 5.783900 4.210956 1.340288 22 C 1.712068 5.980085 10.094277 5.038309 5.775308 23 C 7.453288 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603854 11.055692 5.099748 6.617416 25 C 6.978964 4.982154 6.172241 4.057859 2.082776 26 C 4.700954 8.689025 12.358838 6.455207 7.721155 27 C 4.959418 8.021444 10.977116 4.825115 6.741539 28 C 6.071266 9.956261 13.448882 7.373209 8.757718 29 C 6.274979 9.377429 12.186072 5.991775 7.904537 30 C 6.752637 10.270801 13.375271 7.178697 8.844279 31 C 8.176438 11.657212 14.625896 8.403742 10.092614 32 H 2.792562 2.406221 6.044665 3.293906 4.038598 33 H 3.253370 3.868231 7.398988 2.520277 2.072736 34 H 3.180029 2.291220 6.433110 3.337616 2.055085 35 H 4.377380 4.998428 6.936531 2.492929 5.170397 36 H 4.823343 4.006366 5.443775 3.066990 5.113609 37 H 3.908457 4.700934 7.049422 3.819854 5.900684 38 H 5.137439 4.527599 6.320606 0.971575 2.519912 39 H 6.387581 4.477586 4.487982 2.324396 3.905702 40 H 6.925837 2.574771 2.601552 5.816207 4.980010 41 H 8.292877 5.180893 2.586985 4.748930 5.424792 42 H 5.645768 2.961076 5.841416 4.859877 2.124632 43 H 2.445002 6.781899 11.049835 6.068070 6.570667 44 H 7.934125 5.977123 6.585536 4.657650 3.120195 45 H 4.433386 8.663236 12.603466 6.945423 7.931003 46 H 4.880080 7.400432 10.050727 3.911974 6.109787 47 H 6.772713 10.812557 14.442367 8.405229 9.648376 48 H 7.094058 9.852391 12.296675 6.157993 8.238335 6 7 8 9 10 6 N 0.000000 7 N 5.178780 0.000000 8 N 7.000040 2.252669 0.000000 9 N 7.584627 10.834653 12.915957 0.000000 10 C 3.194204 2.957283 4.400519 10.307635 0.000000 11 C 2.476815 4.454007 5.823765 9.998490 1.554026 12 C 3.547389 2.418461 3.593634 10.365588 1.543370 13 C 4.628593 3.288603 4.147160 11.729973 1.526363 14 C 2.979508 5.373902 6.881711 10.002846 2.537746 15 C 1.293521 4.919938 6.446721 8.840630 2.524482 16 C 5.496473 4.074236 4.236193 12.846153 2.558862 17 C 5.429853 3.619113 4.531088 12.087802 2.539147 18 C 1.374995 6.038759 7.785602 6.845785 4.380052 19 C 6.819447 4.964585 4.700312 14.132028 3.846636 20 C 6.765008 4.586847 4.969389 13.434566 3.828263 21 C 6.053830 2.197193 1.319030 12.396206 3.519277 22 C 2.308005 6.442332 7.885292 7.758006 4.737198 23 C 7.341409 5.155262 5.028915 14.374548 4.311337 24 C 2.445362 6.791864 8.700593 5.379526 5.486819 25 C 6.483719 1.320611 1.351415 11.976893 4.057462 26 C 3.731034 7.945939 9.762453 4.820352 6.766362 27 C 2.813729 6.650171 8.743811 4.823100 5.550219 28 C 4.860384 8.826907 10.732055 3.501497 7.862257 29 C 4.194768 7.676659 9.811319 3.503989 6.839501 30 C 5.050894 8.710794 10.759137 2.586587 7.899087 31 C 6.443941 9.855396 11.928163 1.159075 9.216231 32 H 3.318409 4.922221 5.907715 10.900658 2.133958 33 H 2.977105 2.711328 4.198532 9.386370 2.147920 34 H 3.942453 3.294437 3.912066 10.968064 2.193712 35 H 2.716935 5.306389 7.078379 9.185678 2.804511 36 H 4.009536 5.447973 6.769334 10.941971 2.747255 37 H 3.226824 6.382289 7.832659 10.061128 3.485010 38 H 3.768407 2.024624 4.126310 9.647529 1.926691 39 H 5.185101 3.571822 4.909214 11.367040 2.702149 40 H 7.561201 5.763768 5.176213 14.982993 4.705574 41 H 7.497360 5.199547 5.614905 13.827617 4.698394 42 H 6.355810 3.221359 2.146397 12.959698 3.911460 43 H 3.346880 7.271250 8.608506 7.731107 5.745606 44 H 7.216733 2.096394 2.142592 12.218543 4.891955 45 H 4.091829 8.317134 9.969840 5.620910 7.052490 46 H 2.428333 5.933381 8.087983 5.642346 4.774998 47 H 5.825006 9.759109 11.597052 3.479686 8.836921 48 H 4.821951 7.846542 10.046363 3.484270 7.171932 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866090 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861838 4.479008 17 C 3.530650 3.653557 1.392063 3.568377 4.867126 18 C 3.658291 4.371304 5.852669 4.257274 2.213436 19 C 4.438556 4.369378 2.442786 4.872757 5.810379 20 C 4.704768 4.808445 2.431124 4.633140 6.120546 21 C 4.792446 2.524494 3.429981 5.995708 5.366312 22 C 3.902430 4.459457 6.131046 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169990 6.492466 24 C 4.914443 5.501116 6.979104 5.285152 3.571651 25 C 5.581809 3.461678 4.002652 6.489714 6.150485 26 C 6.144776 6.621364 8.269683 6.568715 4.715925 27 C 5.179959 5.774575 6.983523 5.293245 4.100222 28 C 7.328224 7.754241 9.364832 7.626036 5.958056 29 C 6.537152 7.042510 8.246542 6.554580 5.481920 30 C 7.501972 7.943325 9.359967 7.624947 6.283418 31 C 8.873260 9.269042 10.655289 8.922752 7.692211 32 H 1.090999 2.811240 2.623393 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155801 2.614234 34 H 2.714523 1.085801 2.893620 4.194911 2.997297 35 H 2.149651 4.146337 3.530763 1.086864 2.710148 36 H 2.164139 4.222947 2.689162 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728849 38 H 3.215284 2.419914 2.688817 3.745825 3.730920 39 H 3.703445 3.899323 2.122760 3.538918 4.878438 40 H 5.158421 5.039432 3.415549 5.669560 6.460478 41 H 5.578552 5.723182 3.413903 5.318316 6.969986 42 H 4.941076 2.860607 3.749430 6.231319 5.502948 43 H 4.934725 5.316918 7.124213 5.813530 3.485995 44 H 6.437028 4.441220 4.786198 7.210399 7.006832 45 H 6.334589 6.779730 8.538662 6.892028 4.845437 46 H 4.519082 5.192141 6.137573 4.513489 3.686331 47 H 8.268457 8.647542 10.346984 8.606375 6.854278 48 H 6.995147 7.489878 8.494170 6.867080 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606972 6.739340 0.000000 19 C 1.380095 2.779701 7.962047 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190244 6.804890 4.131265 4.812845 22 C 6.620171 7.215327 1.368360 7.972821 8.486341 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870653 7.705521 1.466535 9.215918 9.074609 25 C 4.521420 4.155543 7.319561 5.120147 4.788863 26 C 9.080981 9.059640 2.503940 10.442272 10.426598 27 C 8.057451 7.472845 2.471646 9.349177 8.840934 28 C 10.267245 10.042522 3.769098 11.619235 11.420360 29 C 9.370689 8.632012 3.747967 10.643834 9.987396 30 C 10.402818 9.856773 4.259227 11.716533 11.226895 31 C 11.743515 11.068666 5.686718 13.041319 12.426944 32 H 2.760638 3.813391 4.307388 3.973679 4.777568 33 H 4.116420 4.455208 3.594574 5.440140 5.706281 34 H 2.947668 4.204135 4.614080 4.235903 5.206717 35 H 4.580983 3.791797 4.031491 5.600578 4.956741 36 H 3.415823 2.923452 5.315204 4.191108 3.782419 37 H 4.580935 4.559247 4.307642 5.533365 5.510791 38 H 3.956533 2.865156 4.874899 5.005957 4.173289 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625557 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334760 4.694778 7.032571 4.001140 5.209400 43 H 7.531517 8.246992 2.209022 8.875330 9.505987 44 H 5.390805 4.671948 8.060200 5.861195 5.188250 45 H 9.207627 9.455108 2.734137 10.574115 10.798564 46 H 7.291302 6.512887 2.653293 8.536359 7.867821 47 H 11.198406 11.070649 4.643283 12.560327 12.448113 48 H 9.705398 8.710564 4.612886 10.921135 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776044 0.000000 23 C 4.764666 8.792496 0.000000 24 C 7.847623 2.534264 9.728018 0.000000 25 C 2.083976 7.644012 5.216021 8.073932 0.000000 26 C 8.889387 3.026679 11.028797 1.398222 9.189515 27 C 8.047274 3.762480 9.668257 1.398191 7.930123 28 C 9.956555 4.405712 12.120121 2.416766 10.050970 29 C 9.210076 4.942932 10.891584 2.416757 8.909714 30 C 10.106814 5.207367 12.063344 2.792941 9.928033 31 C 11.354387 6.611673 13.326125 4.220453 11.030642 32 H 4.771388 4.225301 4.816035 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607954 3.877968 34 H 2.645235 4.380460 5.192243 5.889943 4.125361 35 H 6.308975 4.833280 5.727512 4.808722 6.486182 36 H 5.978653 5.788415 4.315974 6.336014 6.422926 37 H 6.866793 4.696291 5.918210 5.337382 7.509299 38 H 3.743991 5.582002 5.059067 5.562381 3.225334 39 H 4.678743 7.179799 3.365265 7.308240 4.239185 40 H 4.578296 8.487897 2.155553 9.943317 5.812647 41 H 5.648281 9.350622 2.135559 9.735989 5.304316 42 H 1.077201 6.800810 4.889295 8.190592 3.140515 43 H 7.491633 1.076197 9.758711 2.940266 8.427011 44 H 3.124390 8.493819 5.744404 8.685426 1.076893 45 H 9.011155 2.731424 11.279798 2.155349 9.531900 46 H 7.442341 4.017646 8.758569 2.137561 7.219965 47 H 10.805562 5.067550 13.111048 3.397110 10.958398 48 H 9.558785 5.880369 11.036008 3.397147 9.038793 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801543 6.110297 8.060308 7.484090 8.363949 33 H 5.678123 4.915979 6.773024 6.146106 6.979668 34 H 6.899034 6.377823 8.126421 7.687739 8.479560 35 H 6.150589 4.565770 7.074613 5.743906 6.905404 36 H 7.639325 6.260905 8.677022 7.486579 8.615088 37 H 6.509513 5.482751 7.585346 6.720918 7.682296 38 H 6.873410 5.226601 7.725613 6.299103 7.480094 39 H 8.690669 6.897223 9.565424 7.963964 9.247128 40 H 11.112734 10.182984 12.338468 11.505074 12.523699 41 H 11.112529 9.370713 12.031887 10.437433 11.729579 42 H 9.166569 8.548542 10.314452 9.767837 10.593115 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803728 8.399748 10.562378 9.268782 10.321053 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294408 3.328531 0.000000 34 H 9.846609 2.571645 1.773962 0.000000 35 H 8.141020 3.051660 4.215741 4.674942 0.000000 36 H 9.883103 2.508918 4.709119 4.522774 1.771593 37 H 8.980808 2.482549 4.885740 4.825137 1.768737 38 H 8.647568 4.021465 2.527254 3.475707 3.438397 39 H 10.390675 4.256078 4.486580 4.652264 3.442170 40 H 13.875074 4.513950 6.118342 4.702633 6.487334 41 H 12.865171 5.744471 6.555640 6.209523 5.500878 42 H 11.887769 4.687313 3.638431 2.544112 6.700404 43 H 6.623419 5.160311 4.587261 5.141608 5.891200 44 H 11.334334 6.845357 4.764003 5.173197 7.096413 45 H 4.572043 6.840007 5.867570 6.891160 6.631542 46 H 4.589354 5.530704 4.446552 5.899169 3.688242 47 H 2.664815 8.941155 7.651574 8.952856 8.098483 48 H 2.666825 8.004646 6.646335 8.236592 5.947187 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920991 4.783616 0.000000 39 H 3.023003 4.583688 2.405781 0.000000 40 H 5.021547 6.209507 5.975437 4.938088 0.000000 41 H 4.422090 6.188662 4.731791 2.497905 4.283760 42 H 6.214806 6.991697 4.554506 5.339778 4.212593 43 H 6.831467 5.670335 6.556963 8.231810 9.323948 44 H 7.098660 8.263756 3.744278 4.600381 6.581945 45 H 7.972307 6.748445 7.384629 9.197662 11.157175 46 H 5.406856 4.841024 4.341362 5.882827 9.420577 47 H 9.670493 8.509726 8.744784 10.619197 13.242976 48 H 7.709276 7.107748 6.403233 7.938098 11.838644 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389271 7.447201 0.000000 44 H 5.505683 4.152652 9.280205 0.000000 45 H 11.556813 9.167421 2.264012 10.224164 0.000000 46 H 8.351950 8.004996 4.767165 7.662256 4.279378 47 H 13.080878 11.118301 4.706559 11.477661 2.452030 48 H 10.373804 10.204370 6.322576 9.286093 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625088 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7344061725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945702117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 892. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1427 717. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000003382 -0.000001978 2 9 0.000000114 -0.000003737 -0.000001501 3 9 0.000000425 -0.000000416 -0.000001909 4 8 -0.000000061 0.000001483 0.000000461 5 7 -0.000000743 -0.000001952 0.000002760 6 7 0.000000280 0.000000196 -0.000001093 7 7 -0.000001027 -0.000000199 0.000003789 8 7 -0.000001317 -0.000002408 0.000004574 9 7 -0.000000147 0.000005521 0.000002201 10 6 0.000000059 -0.000000353 -0.000000292 11 6 0.000000509 -0.000000722 -0.000002048 12 6 -0.000000489 -0.000001945 0.000001129 13 6 0.000000105 -0.000000406 -0.000000675 14 6 0.000000924 0.000001020 -0.000003418 15 6 0.000000357 -0.000001065 -0.000001835 16 6 0.000000271 -0.000002030 -0.000001319 17 6 0.000000209 0.000001306 -0.000000553 18 6 0.000000289 -0.000000541 -0.000000839 19 6 0.000000233 -0.000002112 -0.000001723 20 6 0.000000387 0.000001326 -0.000000935 21 6 -0.000001088 -0.000003206 0.000003185 22 6 0.000000141 -0.000002494 -0.000001368 23 6 0.000000366 -0.000000391 -0.000001472 24 6 0.000000046 0.000000701 -0.000000243 25 6 -0.000001332 -0.000000642 0.000004918 26 6 0.000000050 0.000000098 -0.000000141 27 6 0.000000125 0.000002628 0.000000264 28 6 -0.000000061 0.000001279 0.000000558 29 6 0.000000010 0.000003869 0.000000915 30 6 -0.000000029 0.000003211 0.000001038 31 6 -0.000000064 0.000004518 0.000001642 32 1 0.000000587 -0.000001975 -0.000002816 33 1 -0.000000545 -0.000001670 0.000001656 34 1 -0.000000378 -0.000003382 0.000000535 35 1 0.000000877 0.000002318 -0.000002764 36 1 0.000001047 0.000001343 -0.000003693 37 1 0.000001261 0.000000742 -0.000004750 38 1 -0.000000301 0.000001473 0.000001798 39 1 0.000000212 0.000002605 -0.000000068 40 1 0.000000308 -0.000003440 -0.000002130 41 1 0.000000374 0.000002620 -0.000000786 42 1 -0.000001000 -0.000004570 0.000002614 43 1 0.000000063 -0.000003451 -0.000001193 44 1 -0.000001494 0.000000344 0.000005974 45 1 0.000000041 -0.000001400 -0.000000522 46 1 0.000000195 0.000003135 0.000000174 47 1 -0.000000089 0.000000791 0.000000598 48 1 0.000000054 0.000005364 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000021 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -2.36D-11 DEPred=-2.48D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00161 0.00279 0.00395 0.00558 0.00618 Eigenvalues --- 0.00862 0.00983 0.01141 0.01563 0.01591 Eigenvalues --- 0.01857 0.01910 0.01974 0.02119 0.02127 Eigenvalues --- 0.02180 0.02187 0.02208 0.02229 0.02237 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02332 0.02342 0.02482 Eigenvalues --- 0.02562 0.02716 0.03251 0.03482 0.04149 Eigenvalues --- 0.04866 0.04958 0.05301 0.05534 0.05672 Eigenvalues --- 0.05786 0.06063 0.06470 0.06751 0.06969 Eigenvalues --- 0.07734 0.07983 0.08402 0.09397 0.12774 Eigenvalues --- 0.15123 0.15582 0.15785 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16021 0.16030 Eigenvalues --- 0.16054 0.16151 0.16191 0.16982 0.17756 Eigenvalues --- 0.18238 0.19337 0.21470 0.22023 0.22281 Eigenvalues --- 0.22614 0.23144 0.23333 0.23942 0.24081 Eigenvalues --- 0.24598 0.24748 0.24887 0.25009 0.25178 Eigenvalues --- 0.25326 0.25832 0.26711 0.26902 0.27839 Eigenvalues --- 0.28991 0.29935 0.30266 0.31449 0.32007 Eigenvalues --- 0.33370 0.33612 0.34346 0.34894 0.34995 Eigenvalues --- 0.35015 0.35071 0.35347 0.35502 0.35918 Eigenvalues --- 0.35935 0.35974 0.36048 0.36073 0.36135 Eigenvalues --- 0.36217 0.36350 0.36582 0.36605 0.36992 Eigenvalues --- 0.37672 0.40298 0.41794 0.42944 0.43078 Eigenvalues --- 0.43988 0.44696 0.45304 0.46255 0.47102 Eigenvalues --- 0.47286 0.47757 0.47971 0.48173 0.48394 Eigenvalues --- 0.49259 0.49642 0.50491 0.52549 0.54103 Eigenvalues --- 0.54476 0.54698 0.56762 0.58152 0.61030 Eigenvalues --- 0.66722 0.67086 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.71442079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61391346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 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2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86812 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 0.00000 0.00000 0.00000 0.00000 -0.79136 D7 1.33324 0.00000 0.00000 0.00000 0.00000 1.33324 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00000 -0.00000 -1.01678 D11 1.05600 -0.00000 0.00000 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-0.00000 -0.00000 3.13926 D30 -0.90423 -0.00000 0.00000 -0.00001 -0.00001 -0.90424 D31 1.24493 -0.00000 0.00000 -0.00001 -0.00001 1.24492 D32 -2.98758 -0.00000 0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96558 -0.00000 0.00000 -0.00001 -0.00001 -2.96559 D34 -0.81642 -0.00000 0.00000 -0.00001 -0.00001 -0.81643 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23425 D36 1.19047 -0.00000 0.00000 -0.00001 -0.00001 1.19046 D37 -2.94356 -0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89288 -0.00000 0.00000 -0.00000 -0.00000 -0.89289 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79373 D41 -2.89663 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 -0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 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-2.26966 0.00000 0.00000 -0.00001 -0.00001 -2.26967 D66 0.88294 -0.00000 0.00000 -0.00001 -0.00001 0.88293 D67 -0.17564 -0.00000 0.00000 -0.00001 -0.00001 -0.17565 D68 2.97696 -0.00000 0.00000 -0.00001 -0.00001 2.97695 D69 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D75 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13677 D78 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03077 0.00000 0.00000 0.00002 0.00002 -3.03075 D90 0.11121 0.00000 0.00000 0.00002 0.00002 0.11123 D91 0.11732 0.00000 0.00000 0.00002 0.00002 0.11733 D92 -3.02388 0.00000 0.00000 0.00002 0.00002 -3.02387 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D107 -0.00308 0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.390728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597334 2.605477 2 9 0 -3.552192 -0.914077 1.745988 3 9 0 -6.931274 -0.946162 -1.482582 4 8 0 -0.781811 0.289162 -1.229431 5 7 0 -2.155320 1.985559 0.792024 6 7 0 1.555544 -1.055267 0.244782 7 7 0 -1.943805 2.720314 -0.320351 8 7 0 -3.759600 3.467981 0.783461 9 7 0 8.629792 0.828593 -1.738313 10 6 0 -1.498919 -0.196726 -0.124172 11 6 0 -0.868846 -1.561536 0.269909 12 6 0 -1.356859 0.807934 1.038784 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773311 -2.487958 -0.938976 15 6 0 0.484338 -1.383578 0.891253 16 6 0 -3.928508 -0.752145 0.455811 17 6 0 -3.410412 -0.241554 -1.794935 18 6 0 2.646538 -0.947039 1.074618 19 6 0 -5.262377 -0.941249 0.156318 20 6 0 -4.740101 -0.422367 -2.148876 21 6 0 -3.247926 2.435174 1.424819 22 6 0 2.385731 -1.203373 2.393209 23 6 0 -5.644074 -0.769087 -1.162300 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930768 3.596650 -0.276164 26 6 0 5.115887 -0.571109 1.249847 27 6 0 4.002985 -0.207969 -0.854853 28 6 0 6.321953 -0.210275 0.681422 29 6 0 5.204959 0.153692 -1.433394 30 6 0 6.373602 0.155446 -0.667372 31 6 0 7.618515 0.527052 -1.258889 32 1 0 -1.530341 -1.997881 1.019781 33 1 0 -0.309781 1.097451 1.110581 34 1 0 -1.677496 0.381434 1.984433 35 1 0 -0.088055 -2.064652 -1.668709 36 1 0 -1.750481 -2.615730 -1.401885 37 1 0 -0.402020 -3.464964 -0.634792 38 1 0 -1.000095 1.231855 -1.316846 39 1 0 -2.680051 0.024160 -2.544450 40 1 0 -5.973703 -1.208746 0.922035 41 1 0 -5.077585 -0.298353 -3.166823 42 1 0 -3.619609 1.987754 2.331477 43 1 0 3.059519 -1.180715 3.232075 44 1 0 -3.047982 4.353597 -1.033125 45 1 0 5.093744 -0.861486 2.290910 46 1 0 3.092472 -0.211816 -1.435472 47 1 0 7.227143 -0.212525 1.271150 48 1 0 5.247026 0.436403 -2.475349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828727 7 N 5.862493 4.479449 6.298307 2.843793 1.349808 8 N 7.011580 4.491315 5.888899 4.798317 2.184345 9 N 9.333277 12.789760 15.664033 9.440774 11.138214 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550791 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235068 9.913312 4.311660 5.633634 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788290 3.378344 5.783897 4.210954 1.340288 22 C 1.712068 5.980093 10.094281 5.038304 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055692 5.099748 6.617431 25 C 6.978958 4.982161 6.172248 4.057858 2.082776 26 C 4.700954 8.689038 12.358840 6.455210 7.721180 27 C 4.959417 8.021450 10.977112 4.825114 6.741550 28 C 6.071266 9.956273 13.448884 7.373213 8.757744 29 C 6.274978 9.377435 12.186068 5.991776 7.904551 30 C 6.752637 10.270812 13.375270 7.178700 8.844301 31 C 8.176438 11.657222 14.625894 8.403746 10.092638 32 H 2.792563 2.406219 6.044668 3.293906 4.038598 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180030 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936520 2.492931 5.170397 36 H 4.823345 4.006356 5.443766 3.066995 5.113608 37 H 3.908461 4.700928 7.049417 3.819856 5.900684 38 H 5.137429 4.527601 6.320610 0.971575 2.519910 39 H 6.387579 4.477586 4.487982 2.324396 3.905699 40 H 6.925842 2.574770 2.601553 5.816207 4.980013 41 H 8.292878 5.180893 2.586984 4.748930 5.424791 42 H 5.645771 2.961075 5.841406 4.859874 2.124632 43 H 2.445003 6.781908 11.049840 6.068064 6.570669 44 H 7.934117 5.977130 6.585546 4.657650 3.120195 45 H 4.433387 8.663251 12.603471 6.945426 7.931031 46 H 4.880079 7.400434 10.050720 3.911970 6.109789 47 H 6.772713 10.812572 14.442370 8.405233 9.648407 48 H 7.094057 9.852396 12.296669 6.157992 8.238345 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834674 12.915987 0.000000 10 C 3.194207 2.957285 4.400518 10.307643 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547400 2.418461 3.593634 10.365610 1.543370 13 C 4.628594 3.288607 4.147158 11.729977 1.526363 14 C 2.979505 5.373905 6.881709 10.002839 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524482 16 C 5.496476 4.074242 4.236195 12.846159 2.558862 17 C 5.429852 3.619116 4.531083 12.087801 2.539147 18 C 1.374995 6.038764 7.785613 6.845785 4.380055 19 C 6.819449 4.964593 4.700315 14.132032 3.846636 20 C 6.765006 4.586853 4.969385 13.434563 3.828263 21 C 6.053841 2.197193 1.319030 12.396237 3.519275 22 C 2.308005 6.442330 7.885298 7.758006 4.737199 23 C 7.341409 5.155269 5.028914 14.374548 4.311337 24 C 2.445362 6.791875 8.700610 5.379526 5.486824 25 C 6.483726 1.320611 1.351415 11.976918 4.057462 26 C 3.731033 7.945958 9.762481 4.820352 6.766369 27 C 2.813730 6.650177 8.743821 4.823101 5.550222 28 C 4.860383 8.826928 10.732087 3.501497 7.862264 29 C 4.194769 7.676669 9.811334 3.503989 6.839505 30 C 5.050894 8.710811 10.759163 2.586587 7.899093 31 C 6.443941 9.855416 11.928192 1.159075 9.216238 32 H 3.318408 4.922223 5.907715 10.900657 2.133958 33 H 2.977119 2.711326 4.198532 9.386396 2.147920 34 H 3.942466 3.294437 3.912067 10.968088 2.193712 35 H 2.716933 5.306391 7.078376 9.185671 2.804510 36 H 4.009533 5.447977 6.769330 10.941965 2.747255 37 H 3.226817 6.382291 7.832657 10.061113 3.485010 38 H 3.768408 2.024624 4.126308 9.647537 1.926691 39 H 5.185098 3.571824 4.909208 11.367036 2.702149 40 H 7.561203 5.763776 5.176218 14.982998 4.705574 41 H 7.497358 5.199551 5.614900 13.827611 4.698394 42 H 6.355823 3.221359 2.146397 12.959732 3.911457 43 H 3.346879 7.271246 8.608512 7.731107 5.745606 44 H 7.216738 2.096394 2.142592 12.218566 4.891957 45 H 4.091827 8.317155 9.969874 5.620911 7.052498 46 H 2.428335 5.933378 8.087982 5.642346 4.774998 47 H 5.825005 9.759135 11.597090 3.479686 8.836930 48 H 4.821952 7.846548 10.046373 3.484270 7.171935 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479009 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810380 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366316 22 C 3.902430 4.459462 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501132 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002655 6.489715 6.150486 26 C 6.144775 6.621386 8.269688 6.568707 4.715925 27 C 5.179959 5.774586 6.983523 5.293244 4.100222 28 C 7.328223 7.754264 9.364837 7.626028 5.958055 29 C 6.537153 7.042524 8.246543 6.554577 5.481920 30 C 7.501972 7.943345 9.359970 7.624940 6.283418 31 C 8.873259 9.269063 10.655293 8.922745 7.692211 32 H 1.090999 2.811238 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714524 1.085801 2.893619 4.194911 2.997304 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728849 38 H 3.215284 2.419913 2.688819 3.745827 3.730915 39 H 3.703446 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669552 6.460480 41 H 5.578552 5.723181 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749423 6.231314 5.502954 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437029 4.441220 4.786202 7.210401 7.006832 45 H 6.334587 6.779753 8.538669 6.892017 4.845435 46 H 4.519084 5.192145 6.137570 4.513492 3.686332 47 H 8.268456 8.647567 10.346991 8.606365 6.854277 48 H 6.995148 7.489890 8.494169 6.867079 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190238 6.804904 4.131263 4.812838 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074607 25 C 4.521426 4.155544 7.319567 5.120154 4.788866 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057453 7.472841 2.471646 9.349177 8.840928 28 C 10.267253 10.042523 3.769098 11.619241 11.420360 29 C 9.370692 8.632008 3.747967 10.643835 9.987391 30 C 10.402823 9.856772 4.259227 11.716536 11.226893 31 C 11.743521 11.068665 5.686718 13.041323 12.426941 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116420 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204134 4.614095 4.235902 5.206715 35 H 4.580976 3.791791 4.031489 5.600569 4.956732 36 H 3.415814 2.923452 5.315202 4.191098 3.782416 37 H 4.580930 4.559247 4.307637 5.533360 5.510789 38 H 3.956535 2.865158 4.874896 5.005961 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694769 7.032589 4.001132 5.209390 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390813 4.671952 8.060204 5.861205 5.188256 45 H 9.207637 9.455111 2.734136 10.574124 10.798566 46 H 7.291301 6.512880 2.653293 8.536356 7.867813 47 H 11.198416 11.070651 4.643283 12.560335 12.448114 48 H 9.705399 8.710558 4.612886 10.921133 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847643 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216027 8.073945 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189537 27 C 8.047287 3.762479 9.668254 1.398191 7.930128 28 C 9.956587 4.405713 12.120124 2.416766 10.050995 29 C 9.210093 4.942931 10.891581 2.416757 8.909725 30 C 10.106841 5.207366 12.063344 2.792941 9.928052 31 C 11.354416 6.611673 13.326124 4.220453 11.030664 32 H 4.771387 4.225301 4.816038 5.677280 5.910960 33 H 3.243601 3.768913 6.091358 4.607973 3.877967 34 H 2.645235 4.380471 5.192242 5.889962 4.125361 35 H 6.308973 4.833281 5.727503 4.808718 6.486181 36 H 5.978647 5.788414 4.315966 6.336010 6.422927 37 H 6.866790 4.696291 5.918205 5.337373 7.509300 38 H 3.743988 5.581995 5.059071 5.562382 3.225334 39 H 4.678735 7.179796 3.365265 7.308237 4.239183 40 H 4.578296 8.487904 2.155553 9.943322 5.812656 41 H 5.648273 9.350621 2.135559 9.735986 5.304318 42 H 1.077201 6.800824 4.889285 8.190615 3.140515 43 H 7.491642 1.076197 9.758715 2.940265 8.427010 44 H 3.124390 8.493817 5.744413 8.685435 1.076893 45 H 9.011190 2.731425 11.279802 2.155349 9.531927 46 H 7.442343 4.017645 8.758563 2.137561 7.219960 47 H 10.805601 5.067550 13.111052 3.397110 10.958428 48 H 9.558797 5.880368 11.036003 3.397147 9.038799 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363948 33 H 5.678148 4.915994 6.773051 6.146124 6.979692 34 H 6.899058 6.377837 8.126447 7.687756 8.479582 35 H 6.150582 4.565769 7.074605 5.743903 6.905398 36 H 7.639317 6.260905 8.677014 7.486577 8.615083 37 H 6.509498 5.482747 7.585330 6.720912 7.682284 38 H 6.873415 5.226599 7.725620 6.299104 7.480099 39 H 8.690668 6.897217 9.565422 7.963957 9.247124 40 H 11.112743 10.182985 12.338476 11.505076 12.523704 41 H 11.112527 9.370706 12.031884 10.437425 11.729573 42 H 9.166602 8.548558 10.314489 9.767857 10.593145 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803747 8.399751 10.562400 9.268790 10.321071 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294433 3.328527 0.000000 34 H 9.846632 2.571643 1.773962 0.000000 35 H 8.141014 3.051660 4.215746 4.674944 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980795 2.482550 4.885741 4.825138 1.768737 38 H 8.647575 4.021465 2.527252 3.475706 3.438398 39 H 10.390671 4.256082 4.486579 4.652262 3.442166 40 H 13.875079 4.513951 6.118342 4.702632 6.487325 41 H 12.865165 5.744475 6.555640 6.209521 5.500870 42 H 11.887801 4.687310 3.638432 2.544113 6.700400 43 H 6.623418 5.160312 4.587261 5.141618 5.891201 44 H 11.334355 6.845359 4.764002 5.173198 7.096412 45 H 4.572043 6.840005 5.867596 6.891187 6.631533 46 H 4.589354 5.530705 4.446559 5.899177 3.688246 47 H 2.664816 8.941153 7.651604 8.952885 8.098473 48 H 2.666825 8.004647 6.646350 8.236605 5.947187 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023008 4.583689 2.405783 0.000000 40 H 5.021535 6.209499 5.975441 4.938088 0.000000 41 H 4.422089 6.188661 4.731794 2.497905 4.283761 42 H 6.214796 6.991693 4.554503 5.339769 4.212587 43 H 6.831468 5.670336 6.556954 8.231807 9.323957 44 H 7.098663 8.263758 3.744278 4.600381 6.581957 45 H 7.972297 6.748426 7.384636 9.197661 11.157185 46 H 5.406859 4.841027 4.341355 5.882818 9.420575 47 H 9.670483 8.509706 8.744793 10.619196 13.242986 48 H 7.709276 7.107744 6.403233 7.938090 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505688 4.152652 9.280201 0.000000 45 H 11.556812 9.167461 2.264016 10.224187 0.000000 46 H 8.351940 8.005001 4.767163 7.662249 4.279378 47 H 13.080876 11.118343 4.706560 11.477690 2.452030 48 H 10.373794 10.204385 6.322574 9.286096 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339270137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940910561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2429 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2391 753. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003428 -0.000001922 2 9 0.000000112 -0.000003730 -0.000001472 3 9 0.000000527 -0.000000387 -0.000001858 4 8 -0.000000022 0.000001396 0.000000498 5 7 -0.000000922 -0.000001914 0.000002754 6 7 0.000000303 0.000000217 -0.000001144 7 7 -0.000000885 -0.000000217 0.000003715 8 7 -0.000001327 -0.000002579 0.000004732 9 7 -0.000000231 0.000005517 0.000002227 10 6 0.000000076 -0.000000335 -0.000000320 11 6 0.000000464 -0.000000660 -0.000002143 12 6 -0.000000435 -0.000001976 0.000001126 13 6 0.000000195 -0.000000376 -0.000000645 14 6 0.000000975 0.000001033 -0.000003429 15 6 0.000000525 -0.000001060 -0.000001811 16 6 0.000000074 -0.000002061 -0.000001299 17 6 0.000000189 0.000001290 -0.000000606 18 6 0.000000041 -0.000000573 -0.000001008 19 6 0.000000326 -0.000002098 -0.000001723 20 6 0.000000306 0.000001314 -0.000000899 21 6 -0.000001128 -0.000003071 0.000003290 22 6 0.000000157 -0.000002526 -0.000001248 23 6 0.000000292 -0.000000412 -0.000001498 24 6 0.000000156 0.000000721 -0.000000233 25 6 -0.000001325 -0.000000672 0.000004880 26 6 0.000000006 0.000000071 -0.000000100 27 6 0.000000110 0.000002626 0.000000245 28 6 -0.000000045 0.000001302 0.000000582 29 6 -0.000000012 0.000003849 0.000000873 30 6 -0.000000083 0.000003223 0.000000999 31 6 0.000000094 0.000004535 0.000001612 32 1 0.000000550 -0.000001980 -0.000002786 33 1 -0.000000524 -0.000001670 0.000001663 34 1 -0.000000380 -0.000003400 0.000000515 35 1 0.000000868 0.000002311 -0.000002735 36 1 0.000001029 0.000001336 -0.000003697 37 1 0.000001267 0.000000752 -0.000004745 38 1 -0.000000361 0.000001507 0.000001796 39 1 0.000000237 0.000002617 -0.000000095 40 1 0.000000307 -0.000003427 -0.000002172 41 1 0.000000398 0.000002626 -0.000000785 42 1 -0.000000956 -0.000004532 0.000002537 43 1 0.000000052 -0.000003442 -0.000001166 44 1 -0.000001492 0.000000369 0.000005927 45 1 0.000000035 -0.000001362 -0.000000530 46 1 0.000000198 0.000003104 0.000000186 47 1 -0.000000064 0.000000826 0.000000611 48 1 0.000000072 0.000005345 0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= 7.28D-12 DEPred=-2.39D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.99429191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93200 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 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2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.211904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733180 -1.597345 2.605466 2 9 0 -3.552188 -0.914085 1.745986 3 9 0 -6.931279 -0.946149 -1.482576 4 8 0 -0.781814 0.289166 -1.229434 5 7 0 -2.155318 1.985554 0.792032 6 7 0 1.555544 -1.055268 0.244774 7 7 0 -1.943807 2.720315 -0.320340 8 7 0 -3.759596 3.467978 0.783483 9 7 0 8.629797 0.828587 -1.738307 10 6 0 -1.498919 -0.196727 -0.124176 11 6 0 -0.868847 -1.561539 0.269897 12 6 0 -1.356856 0.807928 1.038784 13 6 0 -2.968063 -0.400397 -0.484619 14 6 0 -0.773311 -2.487953 -0.938993 15 6 0 0.484338 -1.383584 0.891243 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410417 -0.241545 -1.794935 18 6 0 2.646537 -0.947042 1.074613 19 6 0 -5.262378 -0.941247 0.156320 20 6 0 -4.740107 -0.422353 -2.148873 21 6 0 -3.247921 2.435167 1.424834 22 6 0 2.385728 -1.203382 2.393203 23 6 0 -5.644078 -0.769078 -1.162297 24 6 0 3.940029 -0.573323 0.493289 25 6 0 -2.930769 3.596651 -0.276145 26 6 0 5.115875 -0.571050 1.249863 27 6 0 4.002998 -0.208027 -0.854870 28 6 0 6.321943 -0.210218 0.681440 29 6 0 5.204974 0.153632 -1.433409 30 6 0 6.373605 0.155444 -0.667370 31 6 0 7.618520 0.527048 -1.258884 32 1 0 -1.530341 -1.997888 1.019767 33 1 0 -0.309778 1.097444 1.110581 34 1 0 -1.677491 0.381423 1.984432 35 1 0 -0.088055 -2.064643 -1.668724 36 1 0 -1.750481 -2.615722 -1.401903 37 1 0 -0.402021 -3.464961 -0.634816 38 1 0 -1.000096 1.231860 -1.316843 39 1 0 -2.680057 0.024173 -2.544450 40 1 0 -5.973701 -1.208747 0.922037 41 1 0 -5.077593 -0.298333 -3.166819 42 1 0 -3.619600 1.987744 2.331492 43 1 0 3.059515 -1.180732 3.232069 44 1 0 -3.047986 4.353601 -1.033102 45 1 0 5.093722 -0.861375 2.290940 46 1 0 3.092495 -0.211916 -1.435502 47 1 0 7.227123 -0.212421 1.271183 48 1 0 5.247050 0.436297 -2.475375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423792 0.000000 3 F 8.710917 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946628 3.356960 6.048019 2.974991 0.000000 6 N 2.557928 5.325646 8.661513 3.073115 4.828726 7 N 5.862490 4.479448 6.298304 2.843793 1.349808 8 N 7.011573 4.491314 5.888898 4.798319 2.184344 9 N 9.333278 12.789761 15.664041 9.440782 11.138218 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340580 2.383417 3.809134 12 C 3.550786 2.878358 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172329 6.371280 2.792279 4.991859 15 C 1.745330 4.152657 7.798572 2.983036 4.281205 16 C 5.202568 1.353659 3.579331 3.718341 3.279062 17 C 6.194443 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235064 9.913313 4.311662 5.633629 19 C 6.509646 2.335064 2.339067 4.848678 4.315567 20 C 7.344468 4.101569 2.349372 4.125495 4.596528 21 C 5.788282 3.378344 5.783897 4.210955 1.340288 22 C 1.712068 5.980086 10.094278 5.038305 5.775306 23 C 7.453287 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603860 11.055694 5.099751 6.617428 25 C 6.978954 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689024 12.358837 6.455202 7.721146 27 C 4.959419 8.021459 10.977124 4.825135 6.741583 28 C 6.071266 9.956262 13.448883 7.373207 8.757717 29 C 6.274980 9.377444 12.186081 5.991795 7.904583 30 C 6.752638 10.270811 13.375276 7.178706 8.844303 31 C 8.176439 11.657223 14.625902 8.403754 10.092642 32 H 2.792562 2.406219 6.044668 3.293906 4.038598 33 H 3.253357 3.868232 7.398987 2.520278 2.072735 34 H 3.180022 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998424 6.936525 2.492929 5.170396 36 H 4.823346 4.006360 5.443771 3.066992 5.113608 37 H 3.908465 4.700930 7.049420 3.819854 5.900684 38 H 5.137427 4.527602 6.320611 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925835 2.574770 2.601553 5.816207 4.980011 41 H 8.292876 5.180893 2.586984 4.748930 5.424789 42 H 5.645761 2.961076 5.841409 4.859875 2.124632 43 H 2.445002 6.781900 11.049836 6.068066 6.570665 44 H 7.934114 5.977129 6.585540 4.657651 3.120195 45 H 4.433385 8.663228 12.603462 6.945409 7.930972 46 H 4.880082 7.400454 10.050738 3.912009 6.109855 47 H 6.772712 10.812554 14.442365 8.405222 9.648362 48 H 7.094059 9.852412 12.296687 6.158021 8.238399 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584628 10.834683 12.915993 0.000000 10 C 3.194208 2.957285 4.400519 10.307647 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547397 2.418461 3.593634 10.365612 1.543369 13 C 4.628595 3.288606 4.147159 11.729983 1.526363 14 C 2.979506 5.373904 6.881710 10.002839 2.537745 15 C 1.293521 4.919939 6.446723 8.840630 2.524482 16 C 5.496476 4.074240 4.236195 12.846163 2.558862 17 C 5.429855 3.619114 4.531084 12.087810 2.539147 18 C 1.374995 6.038762 7.785608 6.845786 4.380054 19 C 6.819449 4.964590 4.700314 14.132037 3.846636 20 C 6.765009 4.586850 4.969385 13.434573 3.828263 21 C 6.053839 2.197193 1.319030 12.396239 3.519276 22 C 2.308005 6.442327 7.885291 7.758007 4.737197 23 C 7.341411 5.155265 5.028914 14.374555 4.311337 24 C 2.445362 6.791874 8.700606 5.379527 5.486824 25 C 6.483727 1.320611 1.351415 11.976927 4.057462 26 C 3.731036 7.945926 9.762441 4.820352 6.766359 27 C 2.813728 6.650218 8.743860 4.823101 5.550237 28 C 4.860385 8.826902 10.732053 3.501498 7.862257 29 C 4.194768 7.676708 9.811372 3.503990 6.839519 30 C 5.050895 8.710817 10.759165 2.586587 7.899096 31 C 6.443942 9.855424 11.928196 1.159075 9.216242 32 H 3.318408 4.922223 5.907715 10.900658 2.133958 33 H 2.977116 2.711327 4.198532 9.386397 2.147920 34 H 3.942462 3.294437 3.912066 10.968087 2.193712 35 H 2.716934 5.306390 7.078377 9.185673 2.804510 36 H 4.009534 5.447976 6.769332 10.941966 2.747255 37 H 3.226819 6.382291 7.832658 10.061113 3.485010 38 H 3.768409 2.024625 4.126310 9.647544 1.926691 39 H 5.185102 3.571822 4.909210 11.367047 2.702149 40 H 7.561202 5.763773 5.176216 14.983002 4.705574 41 H 7.497362 5.199548 5.614900 13.827623 4.698394 42 H 6.355819 3.221359 2.146397 12.959732 3.911458 43 H 3.346880 7.271245 8.608505 7.731109 5.745605 44 H 7.216740 2.096394 2.142592 12.218579 4.891957 45 H 4.091832 8.317097 9.969803 5.620911 7.052479 46 H 2.428330 5.933456 8.088057 5.642345 4.775027 47 H 5.825008 9.759090 11.597034 3.479687 8.836916 48 H 4.821950 7.846613 10.046439 3.484270 7.171957 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063834 1.389456 3.861834 4.479008 17 C 3.530651 3.653556 1.392063 3.568377 4.867126 18 C 3.658291 4.371310 5.852671 4.257273 2.213436 19 C 4.438556 4.369377 2.442786 4.872754 5.810380 20 C 4.704768 4.808444 2.431123 4.633139 6.120546 21 C 4.792446 2.524494 3.429979 5.995706 5.366314 22 C 3.902430 4.459456 6.131046 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169987 6.492466 24 C 4.914444 5.501128 6.979107 5.285150 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144778 6.621358 8.269680 6.568723 4.715926 27 C 5.179958 5.774611 6.983537 5.293229 4.100221 28 C 7.328225 7.754242 9.364832 7.626042 5.958057 29 C 6.537152 7.042546 8.246556 6.554564 5.481920 30 C 7.501974 7.943345 9.359975 7.624942 6.283419 31 C 8.873261 9.269064 10.655299 8.922746 7.692212 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155802 2.614236 34 H 2.714523 1.085801 2.893619 4.194911 2.997301 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222946 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728849 38 H 3.215284 2.419913 2.688820 3.745826 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878438 40 H 5.158419 5.039431 3.415549 5.669555 6.460479 41 H 5.578553 5.723181 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749426 6.231316 5.502951 43 H 4.934724 5.316917 7.124212 5.813531 3.485994 44 H 6.437029 4.441220 4.786201 7.210400 7.006833 45 H 6.334593 6.779707 8.538654 6.892046 4.845439 46 H 4.519081 5.192196 6.137594 4.513460 3.686330 47 H 8.268459 8.647533 10.346980 8.606386 6.854279 48 H 6.995146 7.489927 8.494190 6.867057 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739341 0.000000 19 C 1.380096 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190239 6.804897 4.131264 4.812839 22 C 6.620172 7.215325 1.368360 7.972821 8.486340 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870657 7.705524 1.466535 9.215921 9.074611 25 C 4.521424 4.155542 7.319565 5.120151 4.788863 26 C 9.080979 9.059638 2.503940 10.442271 10.426596 27 C 8.057464 7.472855 2.471646 9.349188 8.840942 28 C 10.267245 10.042522 3.769099 11.619236 11.420359 29 C 9.370703 8.632023 3.747967 10.643846 9.987406 30 C 10.402826 9.856779 4.259228 11.716540 11.226900 31 C 11.743524 11.068674 5.686719 13.041328 12.426951 32 H 2.760638 3.813394 4.307388 3.973680 4.777571 33 H 4.116420 4.455208 3.594581 5.440140 5.706280 34 H 2.947667 4.204134 4.614087 4.235902 5.206715 35 H 4.580979 3.791794 4.031492 5.600573 4.956737 36 H 3.415818 2.923453 5.315204 4.191102 3.782418 37 H 4.580932 4.559248 4.307641 5.533362 5.510791 38 H 3.956536 2.865159 4.874896 5.005961 4.173293 39 H 3.341087 1.079724 6.512563 3.859349 2.144684 40 H 2.146781 3.858477 8.625559 1.078824 3.401567 41 H 3.827504 2.159807 8.835879 3.389798 1.079580 42 H 3.334757 4.694772 7.032580 4.001135 5.209392 43 H 7.531518 8.246991 2.209022 8.875330 9.505986 44 H 5.390810 4.671950 8.060203 5.861201 5.188252 45 H 9.207620 9.455102 2.734137 10.574109 10.798559 46 H 7.291322 6.512905 2.653294 8.536376 7.867835 47 H 11.198403 11.070645 4.643284 12.560324 12.448110 48 H 9.705417 8.710580 4.612886 10.921151 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776044 0.000000 23 C 4.764662 8.792496 0.000000 24 C 7.847637 2.534264 9.728021 0.000000 25 C 2.083977 7.644009 5.216023 8.073944 0.000000 26 C 8.889378 3.026677 11.028795 1.398222 9.189501 27 C 8.047320 3.762482 9.668266 1.398191 7.930172 28 C 9.956555 4.405711 12.120121 2.416767 10.050965 29 C 9.210124 4.942933 10.891594 2.416757 8.909767 30 C 10.106840 5.207368 12.063350 2.792942 9.928058 31 C 11.354418 6.611675 13.326132 4.220454 11.030673 32 H 4.771388 4.225300 4.816037 5.677280 5.910960 33 H 3.243600 3.768909 6.091358 4.607968 3.877968 34 H 2.645235 4.380462 5.192242 5.889955 4.125361 35 H 6.308973 4.833282 5.727508 4.808721 6.486181 36 H 5.978649 5.788416 4.315970 6.336012 6.422926 37 H 6.866791 4.696294 5.918208 5.337376 7.509299 38 H 3.743990 5.581993 5.059071 5.562382 3.225335 39 H 4.678737 7.179797 3.365266 7.308242 4.239182 40 H 4.578296 8.487898 2.155553 9.943321 5.812652 41 H 5.648274 9.350621 2.135559 9.735991 5.304314 42 H 1.077201 6.800813 4.889288 8.190607 3.140515 43 H 7.491634 1.076197 9.758711 2.940266 8.427008 44 H 3.124390 8.493814 5.744408 8.685437 1.076893 45 H 9.011123 2.731421 11.279792 2.155350 9.531861 46 H 7.442409 4.017649 8.758583 2.137561 7.220041 47 H 10.805549 5.067548 13.111046 3.397111 10.958377 48 H 9.558852 5.880371 11.036022 3.397147 9.038870 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110295 8.060309 7.484088 8.363948 33 H 5.678115 4.916023 6.773024 6.146149 6.979691 34 H 6.899030 6.377856 8.126424 7.687772 8.479579 35 H 6.150599 4.565753 7.074619 5.743891 6.905400 36 H 7.639333 6.260892 8.677027 7.486566 8.615085 37 H 6.509525 5.482721 7.585352 6.720890 7.682285 38 H 6.873396 5.226629 7.725606 6.299132 7.480104 39 H 8.690666 6.897234 9.565423 7.963975 9.247133 40 H 11.112733 10.182994 12.338469 11.505085 12.523706 41 H 11.112527 9.370721 12.031886 10.437441 11.729583 42 H 9.166563 8.548586 10.314455 9.767884 10.593142 43 H 2.920526 4.305739 4.253356 5.305677 5.289063 44 H 9.803712 8.399798 10.562371 9.268837 10.321079 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760595 0.000000 33 H 8.294433 3.328529 0.000000 34 H 9.846630 2.571644 1.773962 0.000000 35 H 8.141016 3.051660 4.215743 4.674943 0.000000 36 H 9.883099 2.508917 4.709119 4.522773 1.771593 37 H 8.980795 2.482550 4.885741 4.825138 1.768737 38 H 8.647582 4.021465 2.527250 3.475706 3.438397 39 H 10.390682 4.256081 4.486579 4.652262 3.442168 40 H 13.875082 4.513950 6.118341 4.702632 6.487328 41 H 12.865177 5.744475 6.555639 6.209521 5.500875 42 H 11.887800 4.687312 3.638431 2.544112 6.700401 43 H 6.623421 5.160310 4.587258 5.141610 5.891203 44 H 11.334366 6.845359 4.764003 5.173198 7.096412 45 H 4.572043 6.840011 5.867541 6.891140 6.631562 46 H 4.589354 5.530701 4.446619 5.899217 3.688209 47 H 2.664816 8.941157 7.651563 8.952850 8.098495 48 H 2.666825 8.004643 6.646393 8.236636 5.947163 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783616 0.000000 39 H 3.023007 4.583690 2.405784 0.000000 40 H 5.021540 6.209502 5.975441 4.938088 0.000000 41 H 4.422091 6.188663 4.731795 2.497905 4.283761 42 H 6.214800 6.991695 4.554505 5.339772 4.212589 43 H 6.831468 5.670338 6.556955 8.231808 9.323949 44 H 7.098662 8.263758 3.744280 4.600380 6.581952 45 H 7.972324 6.748473 7.384603 9.197654 11.157169 46 H 5.406831 4.840975 4.341413 5.882844 9.420593 47 H 9.670503 8.509741 8.744768 10.619193 13.242973 48 H 7.709255 7.107706 6.403277 7.938114 11.838659 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389270 7.447205 0.000000 44 H 5.505683 4.152652 9.280200 0.000000 45 H 11.556808 9.167394 2.264003 10.224121 0.000000 46 H 8.351962 8.005059 4.767171 7.662336 4.279379 47 H 13.080875 11.118291 4.706555 11.477638 2.452029 48 H 10.373816 10.204433 6.322580 9.286176 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338936953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940577379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3160 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000003526 -0.000002167 2 9 0.000000095 -0.000003735 -0.000001539 3 9 0.000000453 -0.000000412 -0.000001860 4 8 0.000000018 0.000001473 0.000000468 5 7 -0.000000676 -0.000001794 0.000002595 6 7 0.000000396 0.000000169 -0.000001278 7 7 -0.000001097 -0.000000446 0.000003799 8 7 -0.000001528 -0.000002474 0.000004463 9 7 -0.000000037 0.000005589 0.000002175 10 6 -0.000000030 -0.000000334 -0.000000265 11 6 0.000000502 -0.000000715 -0.000002088 12 6 -0.000000415 -0.000001826 0.000001192 13 6 0.000000149 -0.000000374 -0.000000785 14 6 0.000000942 0.000001002 -0.000003416 15 6 0.000000056 -0.000001002 -0.000001540 16 6 0.000000170 -0.000002070 -0.000001282 17 6 0.000000268 0.000001285 -0.000000480 18 6 0.000000333 -0.000000666 -0.000000772 19 6 0.000000396 -0.000002109 -0.000001582 20 6 0.000000369 0.000001325 -0.000000914 21 6 -0.000001015 -0.000003219 0.000003317 22 6 0.000000165 -0.000002307 -0.000001301 23 6 0.000000273 -0.000000388 -0.000001633 24 6 0.000000138 0.000000707 -0.000000205 25 6 -0.000001161 -0.000000532 0.000005087 26 6 -0.000000004 0.000000058 -0.000000112 27 6 0.000000137 0.000002649 0.000000288 28 6 0.000000024 0.000001299 0.000000549 29 6 0.000000006 0.000003907 0.000000858 30 6 0.000000015 0.000003244 0.000001059 31 6 -0.000000285 0.000004384 0.000001697 32 1 0.000000596 -0.000001969 -0.000002851 33 1 -0.000000581 -0.000001676 0.000001673 34 1 -0.000000380 -0.000003383 0.000000475 35 1 0.000000879 0.000002304 -0.000002772 36 1 0.000001063 0.000001339 -0.000003685 37 1 0.000001265 0.000000745 -0.000004749 38 1 -0.000000380 0.000001478 0.000001764 39 1 0.000000186 0.000002616 -0.000000060 40 1 0.000000251 -0.000003444 -0.000002155 41 1 0.000000385 0.000002618 -0.000000795 42 1 -0.000001018 -0.000004559 0.000002621 43 1 0.000000032 -0.000003428 -0.000001223 44 1 -0.000001469 0.000000325 0.000005954 45 1 0.000000036 -0.000001412 -0.000000568 46 1 0.000000178 0.000003132 0.000000165 47 1 -0.000000107 0.000000790 0.000000578 48 1 0.000000061 0.000005361 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005954 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 5.09D-11 DEPred=-1.21D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.93978238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 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0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.270084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597330 2.605477 2 9 0 -3.552193 -0.914082 1.745987 3 9 0 -6.931273 -0.946166 -1.482585 4 8 0 -0.781812 0.289166 -1.229429 5 7 0 -2.155324 1.985560 0.792027 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943809 2.720315 -0.320348 8 7 0 -3.759606 3.467979 0.783462 9 7 0 8.629795 0.828582 -1.738315 10 6 0 -1.498919 -0.196724 -0.124171 11 6 0 -0.868845 -1.561534 0.269910 12 6 0 -1.356861 0.807935 1.038786 13 6 0 -2.968062 -0.400398 -0.484617 14 6 0 -0.773309 -2.487955 -0.938976 15 6 0 0.484339 -1.383574 0.891254 16 6 0 -3.928508 -0.752148 0.455810 17 6 0 -3.410412 -0.241551 -1.794935 18 6 0 2.646539 -0.947036 1.074618 19 6 0 -5.262377 -0.941254 0.156316 20 6 0 -4.740100 -0.422365 -2.148877 21 6 0 -3.247931 2.435172 1.424821 22 6 0 2.385732 -1.203367 2.393210 23 6 0 -5.644074 -0.769089 -1.162303 24 6 0 3.940031 -0.573322 0.493291 25 6 0 -2.930773 3.596650 -0.276161 26 6 0 5.115888 -0.571107 1.249848 27 6 0 4.002988 -0.207973 -0.854855 28 6 0 6.321955 -0.210276 0.681421 29 6 0 5.204962 0.153685 -1.433396 30 6 0 6.373605 0.155441 -0.667374 31 6 0 7.618518 0.527043 -1.258891 32 1 0 -1.530340 -1.997880 1.019781 33 1 0 -0.309784 1.097453 1.110585 34 1 0 -1.677499 0.381433 1.984434 35 1 0 -0.088053 -2.064648 -1.668709 36 1 0 -1.750479 -2.615727 -1.401885 37 1 0 -0.402017 -3.464960 -0.634793 38 1 0 -1.000097 1.231859 -1.316844 39 1 0 -2.680051 0.024166 -2.544449 40 1 0 -5.973703 -1.208753 0.922031 41 1 0 -5.077584 -0.298349 -3.166824 42 1 0 -3.619614 1.987753 2.331479 43 1 0 3.059520 -1.180709 3.232076 44 1 0 -3.047988 4.353597 -1.033122 45 1 0 5.093744 -0.861480 2.290911 46 1 0 3.092475 -0.211821 -1.435474 47 1 0 7.227145 -0.212524 1.271150 48 1 0 5.247029 0.436392 -2.475352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946633 3.356964 6.048021 2.974990 0.000000 6 N 2.557928 5.325649 8.661511 3.073114 4.828731 7 N 5.862491 4.479451 6.298307 2.843792 1.349808 8 N 7.011580 4.491318 5.888898 4.798316 2.184345 9 N 9.333277 12.789764 15.664035 9.440778 11.138224 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383418 3.809134 12 C 3.550790 2.878360 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172325 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279065 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235070 9.913313 4.311661 5.633637 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344472 4.101569 2.349372 4.125495 4.596529 21 C 5.788290 3.378347 5.783897 4.210953 1.340288 22 C 1.712068 5.980095 10.094282 5.038303 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603866 11.055693 5.099749 6.617437 25 C 6.978957 4.982163 6.172247 4.057857 2.082776 26 C 4.700953 8.689040 12.358841 6.455211 7.721183 27 C 4.959417 8.021453 10.977114 4.825117 6.741558 28 C 6.071266 9.956276 13.448885 7.373215 8.757750 29 C 6.274978 9.377439 12.186070 5.991779 7.904561 30 C 6.752637 10.270815 13.375271 7.178703 8.844309 31 C 8.176438 11.657226 14.625895 8.403749 10.092647 32 H 2.792564 2.406217 6.044669 3.293906 4.038597 33 H 3.253358 3.868233 7.398988 2.520279 2.072735 34 H 3.180030 2.291221 6.433108 3.337617 2.055085 35 H 4.377383 4.998421 6.936520 2.492932 5.170398 36 H 4.823346 4.006353 5.443765 3.066996 5.113608 37 H 3.908462 4.700925 7.049416 3.819856 5.900684 38 H 5.137428 4.527602 6.320610 0.971575 2.519910 39 H 6.387579 4.477586 4.487982 2.324396 3.905697 40 H 6.925844 2.574771 2.601552 5.816208 4.980015 41 H 8.292879 5.180893 2.586985 4.748930 5.424790 42 H 5.645772 2.961080 5.841407 4.859874 2.124633 43 H 2.445003 6.781909 11.049841 6.068063 6.570669 44 H 7.934116 5.977133 6.585545 4.657648 3.120195 45 H 4.433386 8.663252 12.603471 6.945426 7.931033 46 H 4.880079 7.400437 10.050722 3.911974 6.109798 47 H 6.772713 10.812575 14.442371 8.405235 9.648412 48 H 7.094057 9.852400 12.296670 6.157997 8.238356 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834685 12.916000 0.000000 10 C 3.194209 2.957284 4.400517 10.307647 0.000000 11 C 2.476814 4.454007 5.823764 9.998490 1.554026 12 C 3.547403 2.418460 3.593634 10.365618 1.543370 13 C 4.628595 3.288606 4.147157 11.729981 1.526363 14 C 2.979504 5.373904 6.881708 10.002836 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496477 4.074243 4.236196 12.846162 2.558862 17 C 5.429853 3.619114 4.531080 12.087803 2.539147 18 C 1.374995 6.038766 7.785617 6.845785 4.380056 19 C 6.819449 4.964594 4.700316 14.132035 3.846636 20 C 6.765007 4.586851 4.969382 13.434565 3.828263 21 C 6.053844 2.197193 1.319030 12.396248 3.519275 22 C 2.308005 6.442329 7.885299 7.758005 4.737199 23 C 7.341410 5.155268 5.028913 14.374550 4.311337 24 C 2.445362 6.791879 8.700616 5.379526 5.486826 25 C 6.483729 1.320611 1.351415 11.976929 4.057461 26 C 3.731033 7.945961 9.762486 4.820352 6.766371 27 C 2.813730 6.650185 8.743830 4.823101 5.550226 28 C 4.860383 8.826934 10.732094 3.501497 7.862267 29 C 4.194769 7.676679 9.811345 3.503990 6.839509 30 C 5.050894 8.710819 10.759172 2.586587 7.899096 31 C 6.443941 9.855426 11.928203 1.159075 9.216241 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977123 2.711326 4.198532 9.386405 2.147920 34 H 3.942470 3.294436 3.912067 10.968096 2.193712 35 H 2.716931 5.306391 7.078376 9.185669 2.804511 36 H 4.009532 5.447977 6.769329 10.941962 2.747255 37 H 3.226815 6.382291 7.832656 10.061109 3.485011 38 H 3.768410 2.024623 4.126307 9.647544 1.926691 39 H 5.185099 3.571820 4.909204 11.367039 2.702149 40 H 7.561204 5.763777 5.176220 14.983002 4.705574 41 H 7.497358 5.199549 5.614896 13.827612 4.698394 42 H 6.355827 3.221359 2.146397 12.959743 3.911458 43 H 3.346880 7.271245 8.608512 7.731106 5.745606 44 H 7.216740 2.096394 2.142592 12.218578 4.891955 45 H 4.091827 8.317156 9.969876 5.620910 7.052498 46 H 2.428334 5.933387 8.087993 5.642346 4.775002 47 H 5.825005 9.759140 11.597096 3.479686 8.836932 48 H 4.821952 7.846560 10.046386 3.484271 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063836 1.389456 3.861830 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369379 2.442786 4.872749 5.810380 20 C 4.704768 4.808444 2.431123 4.633137 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459463 6.131049 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501136 6.979108 5.285146 3.571651 25 C 5.581809 3.461678 4.002654 6.489714 6.150486 26 C 6.144775 6.621389 8.269689 6.568706 4.715925 27 C 5.179959 5.774593 6.983526 5.293241 4.100222 28 C 7.328223 7.754269 9.364839 7.626026 5.958055 29 C 6.537153 7.042532 8.246545 6.554574 5.481920 30 C 7.501972 7.943352 9.359973 7.624938 6.283418 31 C 8.873259 9.269070 10.655296 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149652 4.146340 3.530758 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669550 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749424 6.231315 5.502956 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441219 4.786201 7.210399 7.006831 45 H 6.334588 6.779755 8.538669 6.892017 4.845435 46 H 4.519084 5.192154 6.137573 4.513488 3.686332 47 H 8.268456 8.647571 10.346992 8.606364 6.854277 48 H 6.995148 7.489899 8.494172 6.867076 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190236 6.804907 4.131265 4.812837 22 C 6.620177 7.215326 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074608 25 C 4.521427 4.155541 7.319570 5.120155 4.788863 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057456 7.472842 2.471646 9.349179 8.840930 28 C 10.267255 10.042524 3.769098 11.619243 11.420361 29 C 9.370694 8.632010 3.747967 10.643837 9.987393 30 C 10.402826 9.856773 4.259227 11.716538 11.226894 31 C 11.743524 11.068667 5.686718 13.041326 12.426943 32 H 2.760638 3.813396 4.307388 3.973680 4.777573 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204133 4.614099 4.235902 5.206715 35 H 4.580975 3.791792 4.031488 5.600568 4.956733 36 H 3.415812 2.923453 5.315201 4.191096 3.782416 37 H 4.580928 4.559248 4.307635 5.533358 5.510790 38 H 3.956536 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694769 7.032593 4.001135 5.209390 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390814 4.671948 8.060206 5.861205 5.188253 45 H 9.207638 9.455111 2.734136 10.574125 10.798566 46 H 7.291304 6.512882 2.653293 8.536359 7.867815 47 H 11.198418 11.070652 4.643283 12.560337 12.448115 48 H 9.705402 8.710561 4.612886 10.921136 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847648 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216026 8.073950 0.000000 26 C 8.889421 3.026679 11.028801 1.398222 9.189540 27 C 8.047295 3.762479 9.668256 1.398191 7.930137 28 C 9.956594 4.405712 12.120125 2.416766 10.051001 29 C 9.210103 4.942931 10.891583 2.416757 8.909735 30 C 10.106850 5.207366 12.063345 2.792941 9.928061 31 C 11.354426 6.611673 13.326126 4.220453 11.030675 32 H 4.771387 4.225301 4.816038 5.677280 5.910960 33 H 3.243601 3.768913 6.091359 4.607978 3.877968 34 H 2.645235 4.380472 5.192241 5.889967 4.125361 35 H 6.308973 4.833280 5.727503 4.808716 6.486181 36 H 5.978647 5.788415 4.315965 6.336009 6.422926 37 H 6.866790 4.696291 5.918205 5.337370 7.509299 38 H 3.743988 5.581994 5.059070 5.562385 3.225332 39 H 4.678733 7.179796 3.365265 7.308238 4.239178 40 H 4.578299 8.487906 2.155553 9.943324 5.812658 41 H 5.648272 9.350621 2.135559 9.735986 5.304315 42 H 1.077201 6.800826 4.889286 8.190621 3.140515 43 H 7.491643 1.076197 9.758716 2.940265 8.427009 44 H 3.124390 8.493816 5.744412 8.685440 1.076893 45 H 9.011192 2.731425 11.279803 2.155349 9.531928 46 H 7.442353 4.017645 8.758565 2.137561 7.219971 47 H 10.805607 5.067550 13.111053 3.397110 10.958434 48 H 9.558809 5.880368 11.036005 3.397147 9.038812 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678152 4.916003 6.773057 6.146134 6.979700 34 H 6.899063 6.377844 8.126452 7.687764 8.479589 35 H 6.150581 4.565765 7.074603 5.743900 6.905395 36 H 7.639316 6.260902 8.677012 7.486574 8.615080 37 H 6.509496 5.482742 7.585327 6.720906 7.682279 38 H 6.873417 5.226606 7.725624 6.299111 7.480104 39 H 8.690668 6.897219 9.565423 7.963959 9.247125 40 H 11.112744 10.182987 12.338478 11.505078 12.523707 41 H 11.112528 9.370707 12.031884 10.437426 11.729574 42 H 9.166608 8.548567 10.314495 9.767867 10.593154 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803751 8.399759 10.562406 9.268800 10.321080 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294442 3.328526 0.000000 34 H 9.846640 2.571642 1.773962 0.000000 35 H 8.141011 3.051659 4.215747 4.674945 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980790 2.482549 4.885742 4.825137 1.768737 38 H 8.647581 4.021465 2.527253 3.475706 3.438399 39 H 10.390673 4.256083 4.486579 4.652261 3.442168 40 H 13.875082 4.513951 6.118343 4.702633 6.487323 41 H 12.865166 5.744477 6.555640 6.209521 5.500871 42 H 11.887811 4.687311 3.638432 2.544113 6.700401 43 H 6.623418 5.160313 4.587260 5.141619 5.891201 44 H 11.334365 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840005 5.867598 6.891190 6.631533 46 H 4.589354 5.530705 4.446570 5.899185 3.688241 47 H 2.664816 8.941153 7.651609 8.952890 8.098472 48 H 2.666825 8.004646 6.646361 8.236614 5.947183 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023011 4.583692 2.405781 0.000000 40 H 5.021532 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214797 6.991693 4.554503 5.339768 4.212591 43 H 6.831468 5.670336 6.556953 8.231806 9.323958 44 H 7.098662 8.263756 3.744276 4.600376 6.581958 45 H 7.972297 6.748425 7.384637 9.197661 11.157187 46 H 5.406856 4.841021 4.341363 5.882820 9.420578 47 H 9.670482 8.509704 8.744796 10.619197 13.242988 48 H 7.709272 7.107738 6.403241 7.938092 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505683 4.152652 9.280200 0.000000 45 H 11.556812 9.167464 2.264016 10.224188 0.000000 46 H 8.351942 8.005011 4.767163 7.662259 4.279378 47 H 13.080877 11.118350 4.706560 11.477695 2.452031 48 H 10.373795 10.204397 6.322574 9.286109 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336950428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938590870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1604 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000003231 -0.000001903 2 9 0.000000111 -0.000003710 -0.000001477 3 9 0.000000450 -0.000000402 -0.000001904 4 8 -0.000000040 0.000001404 0.000000518 5 7 -0.000001090 -0.000001953 0.000002796 6 7 0.000000212 0.000000242 -0.000001118 7 7 -0.000000808 -0.000000063 0.000003807 8 7 -0.000001261 -0.000002500 0.000004847 9 7 -0.000000322 0.000005448 0.000002237 10 6 0.000000092 -0.000000406 -0.000000307 11 6 0.000000473 -0.000000652 -0.000002186 12 6 -0.000000445 -0.000002053 0.000001110 13 6 0.000000146 -0.000000393 -0.000000637 14 6 0.000000955 0.000001067 -0.000003418 15 6 0.000000660 -0.000001189 -0.000001854 16 6 0.000000192 -0.000002029 -0.000001317 17 6 0.000000231 0.000001311 -0.000000535 18 6 0.000000030 -0.000000449 -0.000001014 19 6 0.000000231 -0.000002109 -0.000001789 20 6 0.000000277 0.000001306 -0.000000941 21 6 -0.000001028 -0.000003101 0.000003209 22 6 0.000000107 -0.000002736 -0.000001218 23 6 0.000000414 -0.000000400 -0.000001378 24 6 0.000000148 0.000000742 -0.000000272 25 6 -0.000001412 -0.000000779 0.000004702 26 6 0.000000083 0.000000097 -0.000000129 27 6 0.000000099 0.000002626 0.000000233 28 6 -0.000000105 0.000001313 0.000000481 29 6 0.000000105 0.000003835 0.000000937 30 6 -0.000000090 0.000003188 0.000000987 31 6 0.000000155 0.000004628 0.000001644 32 1 0.000000555 -0.000001985 -0.000002761 33 1 -0.000000514 -0.000001668 0.000001661 34 1 -0.000000383 -0.000003398 0.000000548 35 1 0.000000861 0.000002315 -0.000002727 36 1 0.000001028 0.000001334 -0.000003701 37 1 0.000001271 0.000000748 -0.000004750 38 1 -0.000000330 0.000001495 0.000001797 39 1 0.000000238 0.000002611 -0.000000118 40 1 0.000000340 -0.000003432 -0.000002164 41 1 0.000000394 0.000002632 -0.000000781 42 1 -0.000000964 -0.000004560 0.000002495 43 1 0.000000074 -0.000003448 -0.000001158 44 1 -0.000001522 0.000000405 0.000005939 45 1 0.000000029 -0.000001371 -0.000000496 46 1 0.000000171 0.000003108 0.000000181 47 1 -0.000000074 0.000000821 0.000000612 48 1 0.000000060 0.000005342 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -8.82D-11 DEPred=-1.27D-11 R= 6.95D+00 Trust test= 6.95D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.08193637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.05600 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 D14 -2.24868 0.00000 0.00000 -0.00000 -0.00000 -2.24869 D15 -0.17876 0.00000 0.00000 -0.00000 -0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 -0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00000 -0.00000 -0.90424 D31 1.24492 0.00000 0.00000 -0.00000 -0.00000 1.24492 D32 -2.98759 -0.00000 0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00000 -0.00000 -2.96559 D34 -0.81643 0.00000 0.00000 -0.00000 -0.00000 -0.81643 D35 1.23425 -0.00000 0.00000 -0.00000 -0.00000 1.23425 D36 1.19046 0.00000 0.00000 -0.00000 -0.00000 1.19046 D37 -2.94357 0.00000 0.00000 -0.00000 -0.00000 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00000 -0.00000 -0.89289 D39 1.28855 0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 0.00000 0.00000 -0.00000 -0.00000 -3.03221 D49 0.11199 0.00000 0.00000 -0.00000 -0.00000 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00000 -0.00000 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00000 -0.00000 -0.92810 D53 2.21609 0.00000 0.00000 -0.00000 -0.00000 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 -0.00000 0.00000 -0.00001 -0.00001 1.85592 D64 -1.27466 -0.00000 0.00000 -0.00001 -0.00001 -1.27467 D65 -2.26967 -0.00000 0.00000 -0.00001 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3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00001 -0.00001 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 0.00000 -0.00006 -0.00006 -3.03081 D90 0.11123 -0.00000 0.00000 -0.00006 -0.00006 0.11117 D91 0.11733 -0.00000 0.00000 -0.00006 -0.00006 0.11727 D92 -3.02387 -0.00000 0.00000 -0.00006 -0.00006 -3.02393 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.675196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597322 2.605470 2 9 0 -3.552192 -0.914101 1.745980 3 9 0 -6.931272 -0.946161 -1.482592 4 8 0 -0.781814 0.289182 -1.229423 5 7 0 -2.155333 1.985555 0.792044 6 7 0 1.555548 -1.055263 0.244774 7 7 0 -1.943816 2.720324 -0.320322 8 7 0 -3.759620 3.467969 0.783489 9 7 0 8.629809 0.828549 -1.738322 10 6 0 -1.498921 -0.196719 -0.124170 11 6 0 -0.868843 -1.561530 0.269900 12 6 0 -1.356868 0.807931 1.038795 13 6 0 -2.968063 -0.400394 -0.484619 14 6 0 -0.773306 -2.487941 -0.938993 15 6 0 0.484341 -1.383572 0.891245 16 6 0 -3.928508 -0.752156 0.455805 17 6 0 -3.410413 -0.241535 -1.794935 18 6 0 2.646540 -0.947032 1.074613 19 6 0 -5.262376 -0.941262 0.156309 20 6 0 -4.740101 -0.422348 -2.148878 21 6 0 -3.247945 2.435158 1.424839 22 6 0 2.385731 -1.203364 2.393204 23 6 0 -5.644073 -0.769085 -1.162308 24 6 0 3.940034 -0.573322 0.493287 25 6 0 -2.930784 3.596653 -0.276131 26 6 0 5.115879 -0.571039 1.249863 27 6 0 4.003006 -0.208046 -0.854878 28 6 0 6.321948 -0.210216 0.681437 29 6 0 5.204984 0.153604 -1.433419 30 6 0 6.373614 0.155425 -0.667378 31 6 0 7.618530 0.527019 -1.258895 32 1 0 -1.530336 -1.997884 1.019769 33 1 0 -0.309791 1.097452 1.110598 34 1 0 -1.677505 0.381421 1.984440 35 1 0 -0.088053 -2.064626 -1.668723 36 1 0 -1.750476 -2.615713 -1.401901 37 1 0 -0.402010 -3.464948 -0.634818 38 1 0 -1.000097 1.231876 -1.316827 39 1 0 -2.680053 0.024192 -2.544446 40 1 0 -5.973701 -1.208771 0.922022 41 1 0 -5.077585 -0.298322 -3.166824 42 1 0 -3.619630 1.987727 2.331490 43 1 0 3.059518 -1.180710 3.232071 44 1 0 -3.047999 4.353608 -1.033084 45 1 0 5.093723 -0.861348 2.290944 46 1 0 3.092504 -0.211942 -1.435512 47 1 0 7.227127 -0.212412 1.271182 48 1 0 5.247063 0.436253 -2.475390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423793 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946619 3.356965 6.048018 2.974990 0.000000 6 N 2.557928 5.325651 8.661513 3.073117 4.828739 7 N 5.862477 4.479456 6.298310 2.843794 1.349808 8 N 7.011566 4.491320 5.888892 4.798316 2.184344 9 N 9.333279 12.789775 15.664043 9.440791 11.138254 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550777 2.878360 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952964 4.172321 6.371274 2.792281 4.991859 15 C 1.745331 4.152659 7.798573 2.983032 4.281208 16 C 5.202568 1.353659 3.579331 3.718341 3.279065 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235071 9.913314 4.311661 5.633641 19 C 6.509649 2.335064 2.339067 4.848679 4.315569 20 C 7.344468 4.101569 2.349372 4.125495 4.596525 21 C 5.788277 3.378348 5.783889 4.210952 1.340287 22 C 1.712068 5.980092 10.094280 5.038299 5.775308 23 C 7.453288 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603869 11.055695 5.099753 6.617447 25 C 6.978943 4.982166 6.172245 4.057857 2.082776 26 C 4.700953 8.689032 12.358838 6.455201 7.721159 27 C 4.959420 8.021471 10.977126 4.825145 6.741616 28 C 6.071266 9.956272 13.448884 7.373209 8.757736 29 C 6.274981 9.377457 12.186083 5.991806 7.904619 30 C 6.752639 10.270823 13.375277 7.178713 8.844333 31 C 8.176440 11.657236 14.625903 8.403762 10.092675 32 H 2.792563 2.406215 6.044671 3.293906 4.038597 33 H 3.253343 3.868233 7.398987 2.520279 2.072735 34 H 3.180018 2.291221 6.433106 3.337617 2.055085 35 H 4.377388 4.998417 6.936516 2.492930 5.170396 36 H 4.823350 4.006348 5.443764 3.066997 5.113607 37 H 3.908472 4.700923 7.049416 3.819856 5.900684 38 H 5.137415 4.527604 6.320614 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905694 40 H 6.925839 2.574770 2.601553 5.816207 4.980015 41 H 8.292876 5.180893 2.586984 4.748930 5.424785 42 H 5.645760 2.961077 5.841395 4.859872 2.124632 43 H 2.445002 6.781907 11.049839 6.068059 6.570665 44 H 7.934102 5.977137 6.585546 4.657650 3.120195 45 H 4.433385 8.663234 12.603463 6.945404 7.930976 46 H 4.880083 7.400467 10.050740 3.912025 6.109894 47 H 6.772712 10.812564 14.442366 8.405222 9.648378 48 H 7.094060 9.852427 12.296689 6.158037 8.238442 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584628 10.834716 12.916037 0.000000 10 C 3.194213 2.957287 4.400517 10.307659 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547411 2.418461 3.593634 10.365641 1.543369 13 C 4.628598 3.288610 4.147155 11.729991 1.526363 14 C 2.979502 5.373906 6.881706 10.002829 2.537745 15 C 1.293521 4.919939 6.446725 8.840631 2.524483 16 C 5.496479 4.074247 4.236196 12.846172 2.558862 17 C 5.429856 3.619116 4.531074 12.087813 2.539147 18 C 1.374995 6.038768 7.785620 6.845786 4.380057 19 C 6.819451 4.964598 4.700314 14.132044 3.846636 20 C 6.765009 4.586852 4.969375 13.434574 3.828263 21 C 6.053853 2.197193 1.319030 12.396282 3.519274 22 C 2.308005 6.442323 7.885295 7.758008 4.737196 23 C 7.341412 5.155271 5.028908 14.374559 4.311336 24 C 2.445362 6.791888 8.700628 5.379527 5.486830 25 C 6.483737 1.320611 1.351415 11.976966 4.057462 26 C 3.731036 7.945932 9.762458 4.820352 6.766362 27 C 2.813728 6.650247 8.743895 4.823101 5.550249 28 C 4.860385 8.826915 10.732077 3.501498 7.862262 29 C 4.194768 7.676742 9.811413 3.503989 6.839532 30 C 5.050895 8.710843 10.759200 2.586587 7.899106 31 C 6.443942 9.855454 11.928237 1.159075 9.216253 32 H 3.318407 4.922224 5.907714 10.900657 2.133958 33 H 2.977133 2.711325 4.198532 9.386432 2.147920 34 H 3.942478 3.294437 3.912067 10.968117 2.193712 35 H 2.716931 5.306392 7.078373 9.185664 2.804509 36 H 4.009531 5.447980 6.769327 10.941957 2.747255 37 H 3.226810 6.382293 7.832655 10.061093 3.485010 38 H 3.768411 2.024625 4.126308 9.647560 1.926692 39 H 5.185103 3.571820 4.909197 11.367049 2.702150 40 H 7.561205 5.763782 5.176219 14.983010 4.705573 41 H 7.497361 5.199549 5.614887 13.827621 4.698394 42 H 6.355835 3.221359 2.146397 12.959776 3.911454 43 H 3.346880 7.271238 8.608509 7.731110 5.745603 44 H 7.216748 2.096394 2.142592 12.218617 4.891957 45 H 4.091833 8.317093 9.969810 5.620911 7.052479 46 H 2.428330 5.933494 8.088098 5.642345 4.775043 47 H 5.825008 9.759099 11.597054 3.479687 8.836921 48 H 4.821949 7.846657 10.046489 3.484270 7.171972 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861828 4.479010 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371322 5.852673 4.257271 2.213436 19 C 4.438555 4.369377 2.442786 4.872746 5.810381 20 C 4.704770 4.808442 2.431123 4.633137 6.120546 21 C 4.792444 2.524494 3.429973 5.995702 5.366318 22 C 3.902430 4.459459 6.131046 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169982 6.492467 24 C 4.914444 5.501146 6.979111 5.285145 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621371 8.269683 6.568721 4.715927 27 C 5.179958 5.774639 6.983544 5.293218 4.100221 28 C 7.328226 7.754259 9.364836 7.626037 5.958057 29 C 6.537152 7.042576 8.246564 6.554553 5.481920 30 C 7.501974 7.943370 9.359981 7.624934 6.283419 31 C 8.873261 9.269092 10.655306 8.922737 7.692212 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194911 2.997308 35 H 2.149651 4.146340 3.530755 1.086864 2.710149 36 H 2.164139 4.222945 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215283 2.419912 2.688822 3.745828 3.730912 39 H 3.703450 3.899318 2.122760 3.538923 4.878438 40 H 5.158417 5.039432 3.415549 5.669547 6.460480 41 H 5.578555 5.723178 3.413903 5.318316 6.969986 42 H 4.941073 2.860607 3.749417 6.231310 5.502957 43 H 4.934724 5.316918 7.124212 5.813532 3.485994 44 H 6.437029 4.441220 4.786203 7.210401 7.006833 45 H 6.334594 6.779712 8.538654 6.892048 4.845440 46 H 4.519081 5.192229 6.137604 4.513445 3.686330 47 H 8.268460 8.647547 10.346984 8.606383 6.854279 48 H 6.995146 7.489963 8.494200 6.867042 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739341 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190229 6.804912 4.131260 4.812829 22 C 6.620175 7.215325 1.368360 7.972825 8.486340 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705525 1.466535 9.215926 9.074611 25 C 4.521429 4.155538 7.319572 5.120156 4.788860 26 C 9.080984 9.059637 2.503940 10.442275 10.426595 27 C 8.057473 7.472859 2.471646 9.349194 8.840944 28 C 10.267251 10.042522 3.769099 11.619241 11.420359 29 C 9.370712 8.632027 3.747967 10.643852 9.987408 30 C 10.402834 9.856781 4.259228 11.716546 11.226901 31 C 11.743533 11.068677 5.686719 13.041335 12.426952 32 H 2.760638 3.813399 4.307388 3.973681 4.777576 33 H 4.116420 4.455207 3.594594 5.440140 5.706279 34 H 2.947666 4.204131 4.614103 4.235901 5.206713 35 H 4.580971 3.791790 4.031490 5.600564 4.956731 36 H 3.415808 2.923455 5.315202 4.191092 3.782418 37 H 4.580927 4.559249 4.307635 5.533357 5.510792 38 H 3.956539 2.865161 4.874894 5.005965 4.173295 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835878 3.389798 1.079580 42 H 3.334750 4.694759 7.032598 4.001126 5.209378 43 H 7.531522 8.246990 2.209022 8.875335 9.505986 44 H 5.390817 4.671948 8.060208 5.861209 5.188252 45 H 9.207623 9.455100 2.734137 10.574113 10.798557 46 H 7.291332 6.512910 2.653294 8.536383 7.867837 47 H 11.198409 11.070645 4.643284 12.560329 12.448109 48 H 9.705427 8.710586 4.612886 10.921158 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764654 8.792498 0.000000 24 C 7.847660 2.534265 9.728023 0.000000 25 C 2.083977 7.644007 5.216025 8.073960 0.000000 26 C 8.889397 3.026677 11.028797 1.398222 9.189511 27 C 8.047355 3.762482 9.668269 1.398191 7.930204 28 C 9.956580 4.405711 12.120123 2.416767 10.050982 29 C 9.210164 4.942934 10.891597 2.416757 8.909805 30 C 10.106876 5.207368 12.063352 2.792942 9.928089 31 C 11.354457 6.611675 13.326135 4.220454 11.030708 32 H 4.771385 4.225300 4.816040 5.677279 5.910961 33 H 3.243601 3.768908 6.091357 4.607990 3.877967 34 H 2.645235 4.380470 5.192239 5.889976 4.125361 35 H 6.308970 4.833284 5.727499 4.808717 6.486179 36 H 5.978643 5.788416 4.315964 6.336008 6.422926 37 H 6.866788 4.696295 5.918205 5.337365 7.509299 38 H 3.743987 5.581985 5.059075 5.562386 3.225334 39 H 4.678726 7.179794 3.365266 7.308241 4.239174 40 H 4.578295 8.487903 2.155553 9.943326 5.812660 41 H 5.648262 9.350620 2.135559 9.735989 5.304309 42 H 1.077201 6.800825 4.889275 8.190633 3.140515 43 H 7.491640 1.076197 9.758714 2.940267 8.427004 44 H 3.124390 8.493810 5.744413 8.685451 1.076893 45 H 9.011133 2.731420 11.279793 2.155350 9.531861 46 H 7.442448 4.017650 8.758586 2.137561 7.220081 47 H 10.805571 5.067548 13.111047 3.397111 10.958390 48 H 9.558899 5.880372 11.036026 3.397147 9.038919 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110294 8.060309 7.484087 8.363947 33 H 5.678129 4.916060 6.773045 6.146187 6.979722 34 H 6.899047 6.377884 8.126444 7.687803 8.479607 35 H 6.150598 4.565742 7.074616 5.743879 6.905393 36 H 7.639331 6.260883 8.677024 7.486557 8.615078 37 H 6.509519 5.482701 7.585342 6.720868 7.682268 38 H 6.873395 5.226644 7.725608 6.299150 7.480116 39 H 8.690664 6.897235 9.565421 7.963977 9.247134 40 H 11.112739 10.183001 12.338475 11.505093 12.523713 41 H 11.112525 9.370720 12.031884 10.437440 11.729581 42 H 9.166587 8.548622 10.314485 9.767925 10.593179 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803719 8.399829 10.562385 9.268874 10.321108 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294466 3.328526 0.000000 34 H 9.846659 2.571642 1.773962 0.000000 35 H 8.141008 3.051660 4.215749 4.674945 0.000000 36 H 9.883091 2.508917 4.709121 4.522770 1.771593 37 H 8.980776 2.482550 4.885743 4.825138 1.768737 38 H 8.647596 4.021465 2.527249 3.475705 3.438398 39 H 10.390683 4.256086 4.486577 4.652260 3.442168 40 H 13.875090 4.513950 6.118341 4.702631 6.487319 41 H 12.865175 5.744480 6.555638 6.209518 5.500870 42 H 11.887841 4.687308 3.638433 2.544113 6.700396 43 H 6.623421 5.160311 4.587256 5.141617 5.891205 44 H 11.334400 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840011 5.867545 6.891150 6.631565 46 H 4.589354 5.530699 4.446662 5.899249 3.688193 47 H 2.664816 8.941156 7.651579 8.952868 8.098494 48 H 2.666825 8.004642 6.646437 8.236670 5.947148 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583695 2.405784 0.000000 40 H 5.021527 6.209495 5.975445 4.938088 0.000000 41 H 4.422094 6.188665 4.731797 2.497906 4.283761 42 H 6.214789 6.991690 4.554502 5.339759 4.212582 43 H 6.831469 5.670340 6.556944 8.231805 9.323956 44 H 7.098664 8.263758 3.744279 4.600374 6.581963 45 H 7.972325 6.748474 7.384595 9.197651 11.157174 46 H 5.406819 4.840949 4.341437 5.882848 9.420600 47 H 9.670501 8.509734 8.744768 10.619191 13.242979 48 H 7.709243 7.107679 6.403302 7.938118 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130507 0.000000 43 H 10.389269 7.447218 0.000000 44 H 5.505680 4.152652 9.280194 0.000000 45 H 11.556806 9.167409 2.264002 10.224118 0.000000 46 H 8.351962 8.005098 4.767172 7.662374 4.279379 47 H 13.080873 11.118318 4.706555 11.477648 2.452029 48 H 10.373815 10.204479 6.322581 9.286225 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333793842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935434262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1590 1389. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000003615 -0.000002177 2 9 0.000000093 -0.000003742 -0.000001500 3 9 0.000000508 -0.000000404 -0.000001830 4 8 0.000000050 0.000001473 0.000000463 5 7 -0.000000518 -0.000001817 0.000002550 6 7 0.000000517 0.000000185 -0.000001249 7 7 -0.000001204 -0.000000522 0.000003760 8 7 -0.000001474 -0.000002413 0.000004359 9 7 0.000000021 0.000005630 0.000002162 10 6 -0.000000008 -0.000000338 -0.000000276 11 6 0.000000493 -0.000000692 -0.000002103 12 6 -0.000000380 -0.000001788 0.000001232 13 6 0.000000197 -0.000000352 -0.000000832 14 6 0.000000949 0.000000996 -0.000003413 15 6 0.000000032 -0.000000955 -0.000001483 16 6 0.000000068 -0.000002093 -0.000001245 17 6 0.000000247 0.000001268 -0.000000519 18 6 0.000000287 -0.000000721 -0.000000818 19 6 0.000000423 -0.000002102 -0.000001568 20 6 0.000000344 0.000001317 -0.000000876 21 6 -0.000001081 -0.000003191 0.000003329 22 6 0.000000219 -0.000002215 -0.000001375 23 6 0.000000235 -0.000000380 -0.000001720 24 6 0.000000098 0.000000689 -0.000000216 25 6 -0.000001196 -0.000000473 0.000005178 26 6 -0.000000046 0.000000045 -0.000000117 27 6 0.000000149 0.000002653 0.000000316 28 6 0.000000063 0.000001306 0.000000536 29 6 -0.000000036 0.000003910 0.000000873 30 6 0.000000021 0.000003256 0.000001066 31 6 -0.000000355 0.000004333 0.000001710 32 1 0.000000577 -0.000001975 -0.000002851 33 1 -0.000000576 -0.000001680 0.000001675 34 1 -0.000000391 -0.000003403 0.000000490 35 1 0.000000888 0.000002311 -0.000002776 36 1 0.000001049 0.000001338 -0.000003689 37 1 0.000001268 0.000000749 -0.000004746 38 1 -0.000000407 0.000001476 0.000001759 39 1 0.000000188 0.000002610 -0.000000055 40 1 0.000000237 -0.000003440 -0.000002161 41 1 0.000000398 0.000002616 -0.000000781 42 1 -0.000001031 -0.000004591 0.000002667 43 1 0.000000021 -0.000003419 -0.000001216 44 1 -0.000001457 0.000000290 0.000005970 45 1 0.000000035 -0.000001415 -0.000000567 46 1 0.000000200 0.000003131 0.000000182 47 1 -0.000000108 0.000000791 0.000000577 48 1 0.000000064 0.000005365 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005970 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 6.41D-11 DEPred=-1.68D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52597 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.40305026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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-0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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=-2.274133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597333 2.605478 2 9 0 -3.552193 -0.914078 1.745988 3 9 0 -6.931273 -0.946166 -1.482584 4 8 0 -0.781812 0.289163 -1.229430 5 7 0 -2.155322 1.985560 0.792024 6 7 0 1.555544 -1.055265 0.244782 7 7 0 -1.943809 2.720312 -0.320354 8 7 0 -3.759601 3.467983 0.783462 9 7 0 8.629793 0.828589 -1.738314 10 6 0 -1.498919 -0.196725 -0.124172 11 6 0 -0.868846 -1.561535 0.269910 12 6 0 -1.356860 0.807935 1.038784 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773309 -2.487957 -0.938974 15 6 0 0.484338 -1.383575 0.891255 16 6 0 -3.928509 -0.752146 0.455810 17 6 0 -3.410412 -0.241555 -1.794936 18 6 0 2.646538 -0.947037 1.074619 19 6 0 -5.262377 -0.941251 0.156317 20 6 0 -4.740100 -0.422369 -2.148877 21 6 0 -3.247926 2.435177 1.424821 22 6 0 2.385732 -1.203368 2.393211 23 6 0 -5.644074 -0.769090 -1.162302 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930771 3.596650 -0.276165 26 6 0 5.115889 -0.571116 1.249846 27 6 0 4.002984 -0.207962 -0.854851 28 6 0 6.321955 -0.210284 0.681420 29 6 0 5.204958 0.153698 -1.433393 30 6 0 6.373603 0.155444 -0.667373 31 6 0 7.618516 0.527048 -1.258890 32 1 0 -1.530341 -1.997879 1.019782 33 1 0 -0.309782 1.097453 1.110582 34 1 0 -1.677497 0.381435 1.984433 35 1 0 -0.088053 -2.064652 -1.668707 36 1 0 -1.750479 -2.615730 -1.401883 37 1 0 -0.402018 -3.464963 -0.634789 38 1 0 -1.000098 1.231855 -1.316848 39 1 0 -2.680051 0.024160 -2.544450 40 1 0 -5.973704 -1.208748 0.922033 41 1 0 -5.077584 -0.298355 -3.166825 42 1 0 -3.619606 1.987760 2.331481 43 1 0 3.059520 -1.180709 3.232076 44 1 0 -3.047987 4.353595 -1.033128 45 1 0 5.093747 -0.861499 2.290906 46 1 0 3.092470 -0.211803 -1.435468 47 1 0 7.227147 -0.212540 1.271146 48 1 0 5.247024 0.436414 -2.475346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534380 4.239801 6.277420 0.000000 5 N 4.946635 3.356963 6.048022 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828729 7 N 5.862494 4.479448 6.298304 2.843791 1.349808 8 N 7.011582 4.491317 5.888903 4.798318 2.184345 9 N 9.333276 12.789762 15.664033 9.440775 11.138217 10 C 3.794071 2.868454 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550792 2.878360 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825449 14 C 3.952957 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202575 1.353659 3.579331 3.718341 3.279065 17 C 6.194446 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235070 9.913313 4.311661 5.633636 19 C 6.509654 2.335064 2.339067 4.848679 4.315570 20 C 7.344472 4.101569 2.349372 4.125495 4.596531 21 C 5.788292 3.378348 5.783903 4.210955 1.340288 22 C 1.712068 5.980095 10.094281 5.038304 5.775312 23 C 7.453293 3.585406 1.338215 4.976545 4.855809 24 C 3.974140 7.603865 11.055692 5.099749 6.617433 25 C 6.978960 4.982161 6.172248 4.057858 2.082776 26 C 4.700953 8.689041 12.358841 6.455212 7.721185 27 C 4.959417 8.021450 10.977112 4.825113 6.741548 28 C 6.071266 9.956276 13.448885 7.373215 8.757750 29 C 6.274978 9.377436 12.186067 5.991775 7.904550 30 C 6.752637 10.270813 13.375270 7.178701 8.844304 31 C 8.176437 11.657224 14.625894 8.403747 10.092641 32 H 2.792564 2.406218 6.044668 3.293906 4.038597 33 H 3.253361 3.868233 7.398989 2.520279 2.072735 34 H 3.180032 2.291221 6.433109 3.337617 2.055085 35 H 4.377382 4.998422 6.936521 2.492932 5.170398 36 H 4.823345 4.006356 5.443766 3.066995 5.113609 37 H 3.908459 4.700927 7.049416 3.819856 5.900684 38 H 5.137432 4.527601 6.320607 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905700 40 H 6.925845 2.574771 2.601552 5.816208 4.980015 41 H 8.292879 5.180893 2.586985 4.748930 5.424792 42 H 5.645773 2.961083 5.841417 4.859877 2.124633 43 H 2.445003 6.781910 11.049841 6.068063 6.570669 44 H 7.934119 5.977130 6.585544 4.657649 3.120195 45 H 4.433386 8.663254 12.603472 6.945429 7.931039 46 H 4.880078 7.400432 10.050719 3.911966 6.109783 47 H 6.772713 10.812576 14.442371 8.405236 9.648415 48 H 7.094057 9.852396 12.296667 6.157990 8.238342 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834680 12.915991 0.000000 10 C 3.194208 2.957283 4.400519 10.307644 0.000000 11 C 2.476814 4.454006 5.823765 9.998490 1.554026 12 C 3.547401 2.418460 3.593634 10.365613 1.543370 13 C 4.628595 3.288604 4.147160 11.729979 1.526363 14 C 2.979504 5.373903 6.881711 10.002837 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496476 4.074240 4.236198 12.846160 2.558863 17 C 5.429852 3.619112 4.531086 12.087801 2.539147 18 C 1.374995 6.038766 7.785615 6.845785 4.380055 19 C 6.819449 4.964590 4.700318 14.132033 3.846636 20 C 6.765006 4.586849 4.969389 13.434563 3.828263 21 C 6.053842 2.197193 1.319030 12.396239 3.519277 22 C 2.308005 6.442331 7.885298 7.758005 4.737199 23 C 7.341409 5.155265 5.028918 14.374548 4.311337 24 C 2.445362 6.791878 8.700612 5.379525 5.486825 25 C 6.483728 1.320611 1.351415 11.976922 4.057462 26 C 3.731033 7.945966 9.762487 4.820351 6.766371 27 C 2.813730 6.650175 8.743819 4.823101 5.550221 28 C 4.860383 8.826937 10.732093 3.501497 7.862267 29 C 4.194769 7.676669 9.811332 3.503990 6.839505 30 C 5.050894 8.710816 10.759165 2.586587 7.899094 31 C 6.443941 9.855421 11.928195 1.159075 9.216239 32 H 3.318408 4.922220 5.907715 10.900657 2.133958 33 H 2.977120 2.711328 4.198532 9.386399 2.147920 34 H 3.942467 3.294436 3.912067 10.968091 2.193712 35 H 2.716931 5.306390 7.078378 9.185669 2.804511 36 H 4.009532 5.447975 6.769333 10.941963 2.747256 37 H 3.226816 6.382289 7.832658 10.061111 3.485011 38 H 3.768410 2.024623 4.126308 9.647542 1.926691 39 H 5.185098 3.571819 4.909210 11.367037 2.702149 40 H 7.561204 5.763774 5.176221 14.983000 4.705574 41 H 7.497357 5.199547 5.614904 13.827611 4.698394 42 H 6.355824 3.221359 2.146397 12.959733 3.911461 43 H 3.346880 7.271247 8.608510 7.731106 5.745606 44 H 7.216739 2.096394 2.142592 12.218571 4.891955 45 H 4.091827 8.317166 9.969883 5.620910 7.052501 46 H 2.428335 5.933371 8.087976 5.642346 4.774995 47 H 5.825005 9.759146 11.597099 3.479685 8.836933 48 H 4.821952 7.846545 10.046369 3.484271 7.171934 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170363 3.063836 1.389456 3.861832 4.479010 17 C 3.530651 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438555 4.369379 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792446 2.524494 3.429981 5.995707 5.366316 22 C 3.902430 4.459462 6.131049 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169984 6.492467 24 C 4.914443 5.501134 6.979107 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144775 6.621390 8.269690 6.568703 4.715924 27 C 5.179959 5.774585 6.983523 5.293244 4.100222 28 C 7.328222 7.754268 9.364839 7.626024 5.958055 29 C 6.537153 7.042524 8.246542 6.554577 5.481920 30 C 7.501972 7.943347 9.359971 7.624938 6.283418 31 C 8.873259 9.269065 10.655294 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745827 3.730917 39 H 3.703446 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039434 3.415549 5.669552 6.460481 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941078 2.860607 3.749430 6.231318 5.502955 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437027 4.441219 4.786200 7.210399 7.006831 45 H 6.334587 6.779760 8.538671 6.892013 4.845435 46 H 4.519084 5.192141 6.137567 4.513495 3.686332 47 H 8.268456 8.647573 10.346993 8.606361 6.854277 48 H 6.995148 7.489888 8.494168 6.867081 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190242 6.804904 4.131269 4.812844 22 C 6.620178 7.215326 1.368360 7.972827 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521426 4.155543 7.319569 5.120154 4.788866 26 C 9.080991 9.059642 2.503940 10.442281 10.426599 27 C 8.057453 7.472839 2.471646 9.349176 8.840927 28 C 10.267255 10.042524 3.769098 11.619243 11.420360 29 C 9.370691 8.632007 3.747966 10.643834 9.987390 30 C 10.402825 9.856772 4.259226 11.716537 11.226892 31 C 11.743522 11.068665 5.686717 13.041324 12.426941 32 H 2.760639 3.813395 4.307389 3.973680 4.777572 33 H 4.116421 4.455209 3.594588 5.440142 5.706282 34 H 2.947668 4.204133 4.614096 4.235903 5.206716 35 H 4.580976 3.791792 4.031487 5.600569 4.956733 36 H 3.415814 2.923453 5.315201 4.191097 3.782416 37 H 4.580930 4.559247 4.307635 5.533359 5.510789 38 H 3.956534 2.865156 4.874900 5.005959 4.173289 39 H 3.341087 1.079724 6.512560 3.859348 2.144684 40 H 2.146782 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334764 4.694777 7.032589 4.001143 5.209399 43 H 7.531524 8.246992 2.209022 8.875337 9.505988 44 H 5.390811 4.671949 8.060206 5.861203 5.188253 45 H 9.207640 9.455112 2.734136 10.574126 10.798567 46 H 7.291300 6.512878 2.653293 8.536355 7.867811 47 H 11.198419 11.070653 4.643283 12.560337 12.448116 48 H 9.705398 8.710557 4.612886 10.921132 10.029294 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764667 8.792500 0.000000 24 C 7.847644 2.534264 9.728019 0.000000 25 C 2.083977 7.644013 5.216027 8.073947 0.000000 26 C 8.889422 3.026679 11.028801 1.398222 9.189544 27 C 8.047284 3.762478 9.668253 1.398191 7.930127 28 C 9.956592 4.405712 12.120125 2.416766 10.051002 29 C 9.210091 4.942930 10.891581 2.416757 8.909724 30 C 10.106843 5.207366 12.063344 2.792941 9.928056 31 C 11.354418 6.611673 13.326125 4.220452 11.030669 32 H 4.771388 4.225302 4.816038 5.677280 5.910959 33 H 3.243600 3.768913 6.091359 4.607975 3.877968 34 H 2.645235 4.380471 5.192242 5.889964 4.125361 35 H 6.308975 4.833279 5.727504 4.808716 6.486182 36 H 5.978651 5.788414 4.315966 6.336009 6.422927 37 H 6.866792 4.696290 5.918205 5.337371 7.509299 38 H 3.743990 5.581997 5.059068 5.562385 3.225333 39 H 4.678739 7.179796 3.365265 7.308237 4.239182 40 H 4.578302 8.487906 2.155553 9.943324 5.812656 41 H 5.648279 9.350621 2.135559 9.735985 5.304318 42 H 1.077201 6.800823 4.889296 8.190615 3.140515 43 H 7.491640 1.076197 9.758716 2.940265 8.427010 44 H 3.124390 8.493817 5.744411 8.685438 1.076893 45 H 9.011197 2.731426 11.279804 2.155349 9.531937 46 H 7.442337 4.017644 8.758561 2.137561 7.219954 47 H 10.805608 5.067551 13.111054 3.397110 10.958439 48 H 9.558793 5.880367 11.036002 3.397147 9.038795 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060306 7.484090 8.363947 33 H 5.678153 4.915993 6.773056 6.146124 6.979694 34 H 6.899063 6.377836 8.126452 7.687756 8.479585 35 H 6.150578 4.565769 7.074601 5.743903 6.905396 36 H 7.639314 6.260905 8.677011 7.486577 8.615081 37 H 6.509493 5.482748 7.585325 6.720912 7.682281 38 H 6.873422 5.226600 7.725627 6.299106 7.480103 39 H 8.690668 6.897216 9.565423 7.963956 9.247124 40 H 11.112745 10.182985 12.338479 11.505076 12.523706 41 H 11.112527 9.370705 12.031884 10.437424 11.729572 42 H 9.166606 8.548555 10.314492 9.767855 10.593146 43 H 2.920530 4.305733 4.253359 5.305671 5.289060 44 H 9.803755 8.399749 10.562409 9.268789 10.321075 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294436 3.328527 0.000000 34 H 9.846635 2.571642 1.773962 0.000000 35 H 8.141011 3.051659 4.215746 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980792 2.482549 4.885741 4.825137 1.768737 38 H 8.647579 4.021465 2.527255 3.475707 3.438399 39 H 10.390671 4.256081 4.486579 4.652262 3.442167 40 H 13.875080 4.513951 6.118343 4.702634 6.487325 41 H 12.865164 5.744475 6.555641 6.209522 5.500871 42 H 11.887802 4.687314 3.638431 2.544113 6.700404 43 H 6.623418 5.160313 4.587260 5.141618 5.891200 44 H 11.334360 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840004 5.867604 6.891194 6.631528 46 H 4.589354 5.530706 4.446554 5.899173 3.688248 47 H 2.664815 8.941152 7.651611 8.952892 8.098469 48 H 2.666825 8.004647 6.646348 8.236604 5.947188 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023009 4.583690 2.405779 0.000000 40 H 5.021535 6.209499 5.975439 4.938088 0.000000 41 H 4.422089 6.188661 4.731791 2.497905 4.283760 42 H 6.214803 6.991697 4.554505 5.339775 4.212598 43 H 6.831468 5.670336 6.556956 8.231806 9.323959 44 H 7.098662 8.263756 3.744276 4.600378 6.581955 45 H 7.972292 6.748418 7.384644 9.197662 11.157188 46 H 5.406861 4.841031 4.341352 5.882816 9.420574 47 H 9.670479 8.509700 8.744801 10.619198 13.242989 48 H 7.709277 7.107747 6.403232 7.938088 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130529 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505685 4.152652 9.280200 0.000000 45 H 11.556813 9.167467 2.264017 10.224198 0.000000 46 H 8.351938 8.004996 4.767162 7.662242 4.279378 47 H 13.080877 11.118349 4.706561 11.477701 2.452031 48 H 10.373792 10.204381 6.322573 9.286092 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337202199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938842675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003120 -0.000001854 2 9 0.000000121 -0.000003696 -0.000001501 3 9 0.000000375 -0.000000407 -0.000001940 4 8 -0.000000068 0.000001402 0.000000511 5 7 -0.000001246 -0.000001947 0.000002903 6 7 0.000000127 0.000000251 -0.000001111 7 7 -0.000000690 0.000000039 0.000003815 8 7 -0.000001265 -0.000002511 0.000004956 9 7 -0.000000367 0.000005407 0.000002247 10 6 0.000000083 -0.000000415 -0.000000247 11 6 0.000000473 -0.000000676 -0.000002189 12 6 -0.000000476 -0.000002122 0.000001075 13 6 0.000000106 -0.000000415 -0.000000586 14 6 0.000000948 0.000001099 -0.000003413 15 6 0.000000695 -0.000001256 -0.000001954 16 6 0.000000297 -0.000002007 -0.000001361 17 6 0.000000244 0.000001328 -0.000000505 18 6 0.000000070 -0.000000381 -0.000001002 19 6 0.000000147 -0.000002113 -0.000001851 20 6 0.000000285 0.000001308 -0.000000979 21 6 -0.000000982 -0.000003121 0.000003154 22 6 0.000000076 -0.000002845 -0.000001178 23 6 0.000000503 -0.000000409 -0.000001243 24 6 0.000000152 0.000000760 -0.000000276 25 6 -0.000001434 -0.000000877 0.000004604 26 6 0.000000098 0.000000106 -0.000000135 27 6 0.000000077 0.000002601 0.000000272 28 6 -0.000000139 0.000001307 0.000000505 29 6 0.000000121 0.000003833 0.000000905 30 6 -0.000000101 0.000003168 0.000001007 31 6 0.000000256 0.000004702 0.000001610 32 1 0.000000566 -0.000001991 -0.000002751 33 1 -0.000000525 -0.000001661 0.000001657 34 1 -0.000000365 -0.000003365 0.000000529 35 1 0.000000852 0.000002304 -0.000002725 36 1 0.000001033 0.000001335 -0.000003701 37 1 0.000001273 0.000000734 -0.000004753 38 1 -0.000000298 0.000001510 0.000001794 39 1 0.000000239 0.000002614 -0.000000131 40 1 0.000000366 -0.000003434 -0.000002155 41 1 0.000000389 0.000002637 -0.000000795 42 1 -0.000000943 -0.000004555 0.000002448 43 1 0.000000076 -0.000003464 -0.000001163 44 1 -0.000001533 0.000000436 0.000005931 45 1 0.000000035 -0.000001364 -0.000000496 46 1 0.000000159 0.000003107 0.000000159 47 1 -0.000000071 0.000000823 0.000000619 48 1 0.000000058 0.000005339 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005931 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000063 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.18D-11 DEPred=-2.27D-11 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.47175677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44243 0.55757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 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 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.502826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597322 2.605475 2 9 0 -3.552194 -0.914093 1.745983 3 9 0 -6.931271 -0.946166 -1.482592 4 8 0 -0.781813 0.289176 -1.229424 5 7 0 -2.155331 1.985558 0.792037 6 7 0 1.555547 -1.055263 0.244778 7 7 0 -1.943815 2.720320 -0.320333 8 7 0 -3.759617 3.467973 0.783477 9 7 0 8.629804 0.828559 -1.738321 10 6 0 -1.498920 -0.196720 -0.124169 11 6 0 -0.868844 -1.561530 0.269906 12 6 0 -1.356866 0.807934 1.038792 13 6 0 -2.968062 -0.400396 -0.484618 14 6 0 -0.773306 -2.487946 -0.938983 15 6 0 0.484340 -1.383571 0.891250 16 6 0 -3.928508 -0.752153 0.455806 17 6 0 -3.410412 -0.241542 -1.794935 18 6 0 2.646540 -0.947033 1.074616 19 6 0 -5.262377 -0.941260 0.156310 20 6 0 -4.740099 -0.422357 -2.148879 21 6 0 -3.247941 2.435165 1.424831 22 6 0 2.385732 -1.203361 2.393208 23 6 0 -5.644073 -0.769089 -1.162308 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930782 3.596652 -0.276144 26 6 0 5.115885 -0.571074 1.249855 27 6 0 4.002998 -0.208010 -0.854867 28 6 0 6.321953 -0.210249 0.681428 29 6 0 5.204974 0.153643 -1.433409 30 6 0 6.373610 0.155430 -0.667378 31 6 0 7.618526 0.527026 -1.258896 32 1 0 -1.530337 -1.997881 1.019776 33 1 0 -0.309790 1.097454 1.110595 34 1 0 -1.677505 0.381427 1.984438 35 1 0 -0.088052 -2.064635 -1.668715 36 1 0 -1.750476 -2.615719 -1.401892 37 1 0 -0.402011 -3.464952 -0.634805 38 1 0 -1.000098 1.231869 -1.316834 39 1 0 -2.680051 0.024181 -2.544447 40 1 0 -5.973702 -1.208765 0.922024 41 1 0 -5.077583 -0.298335 -3.166826 42 1 0 -3.619625 1.987739 2.331485 43 1 0 3.059519 -1.180704 3.232074 44 1 0 -3.047997 4.353603 -1.033101 45 1 0 5.093735 -0.861414 2.290927 46 1 0 3.092490 -0.211881 -1.435493 47 1 0 7.227138 -0.212471 1.271164 48 1 0 5.247047 0.436320 -2.475372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534372 4.239801 6.277420 0.000000 5 N 4.946625 3.356965 6.048020 2.974990 0.000000 6 N 2.557928 5.325651 8.661512 3.073116 4.828737 7 N 5.862483 4.479453 6.298308 2.843793 1.349808 8 N 7.011572 4.491319 5.888895 4.798316 2.184344 9 N 9.333278 12.789772 15.664038 9.440786 11.138245 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550782 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172322 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235072 9.913314 4.311660 5.633641 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788283 3.378348 5.783893 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038300 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603869 11.055694 5.099752 6.617445 25 C 6.978949 4.982165 6.172246 4.057857 2.082776 26 C 4.700953 8.689038 12.358840 6.455206 7.721175 27 C 4.959419 8.021464 10.977119 4.825132 6.741591 28 C 6.071266 9.956276 13.448885 7.373212 8.757748 29 C 6.274979 9.377450 12.186076 5.991794 7.904595 30 C 6.752638 10.270821 13.375274 7.178709 8.844326 31 C 8.176439 11.657233 14.625899 8.403757 10.092667 32 H 2.792564 2.406216 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520279 2.072735 34 H 3.180024 2.291221 6.433107 3.337617 2.055085 35 H 4.377386 4.998418 6.936516 2.492931 5.170397 36 H 4.823348 4.006349 5.443763 3.066997 5.113608 37 H 3.908468 4.700923 7.049416 3.819856 5.900684 38 H 5.137420 4.527603 6.320612 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905695 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424787 42 H 5.645766 2.961079 5.841402 4.859873 2.124632 43 H 2.445002 6.781910 11.049841 6.068059 6.570667 44 H 7.934107 5.977135 6.585546 4.657649 3.120195 45 H 4.433386 8.663245 12.603468 6.945415 7.931008 46 H 4.880081 7.400453 10.050730 3.912000 6.109849 47 H 6.772712 10.812572 14.442369 8.405229 9.648400 48 H 7.094059 9.852415 12.296679 6.158018 8.238404 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000059 2.252669 0.000000 9 N 7.584628 10.834707 12.916026 0.000000 10 C 3.194212 2.957285 4.400517 10.307654 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547410 2.418461 3.593634 10.365634 1.543370 13 C 4.628597 3.288608 4.147156 11.729987 1.526363 14 C 2.979502 5.373905 6.881707 10.002831 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074245 4.236196 12.846169 2.558862 17 C 5.429855 3.619114 4.531077 12.087808 2.539147 18 C 1.374995 6.038768 7.785621 6.845786 4.380057 19 C 6.819451 4.964595 4.700315 14.132040 3.846636 20 C 6.765008 4.586851 4.969379 13.434569 3.828263 21 C 6.053851 2.197193 1.319030 12.396271 3.519275 22 C 2.308005 6.442325 7.885297 7.758007 4.737197 23 C 7.341411 5.155269 5.028911 14.374555 4.311337 24 C 2.445362 6.791887 8.700625 5.379526 5.486829 25 C 6.483735 1.320611 1.351415 11.976954 4.057462 26 C 3.731035 7.945950 9.762476 4.820352 6.766367 27 C 2.813729 6.650220 8.743867 4.823101 5.550238 28 C 4.860384 8.826929 10.732091 3.501497 7.862266 29 C 4.194768 7.676715 9.811384 3.503990 6.839522 30 C 5.050895 8.710836 10.759192 2.586587 7.899103 31 C 6.443942 9.855445 11.928227 1.159075 9.216249 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977131 2.711326 4.198532 9.386424 2.147920 34 H 3.942476 3.294437 3.912067 10.968112 2.193712 35 H 2.716930 5.306391 7.078375 9.185664 2.804510 36 H 4.009531 5.447978 6.769328 10.941958 2.747255 37 H 3.226810 6.382292 7.832656 10.061097 3.485010 38 H 3.768412 2.024624 4.126307 9.647555 1.926692 39 H 5.185100 3.571819 4.909200 11.367043 2.702149 40 H 7.561205 5.763779 5.176220 14.983007 4.705574 41 H 7.497359 5.199548 5.614891 13.827616 4.698394 42 H 6.355833 3.221359 2.146397 12.959766 3.911456 43 H 3.346880 7.271241 8.608510 7.731108 5.745604 44 H 7.216746 2.096394 2.142592 12.218605 4.891956 45 H 4.091830 8.317128 9.969847 5.620910 7.052490 46 H 2.428332 5.933444 8.088048 5.642346 4.775023 47 H 5.825007 9.759124 11.597081 3.479686 8.836928 48 H 4.821951 7.846614 10.046443 3.484270 7.171957 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861828 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371322 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808443 2.431123 4.633137 6.120546 21 C 4.792445 2.524494 3.429975 5.995703 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501144 6.979110 5.285144 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568712 4.715926 27 C 5.179959 5.774619 6.983536 5.293228 4.100222 28 C 7.328224 7.754268 9.364838 7.626030 5.958056 29 C 6.537152 7.042558 8.246556 6.554562 5.481920 30 C 7.501973 7.943365 9.359978 7.624934 6.283418 31 C 8.873260 9.269086 10.655302 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997307 35 H 2.149651 4.146340 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703449 3.899319 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669547 6.460481 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749421 6.231312 5.502957 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786202 7.210400 7.006832 45 H 6.334590 6.779736 8.538663 6.892031 4.845437 46 H 4.519082 5.192195 6.137588 4.513465 3.686331 47 H 8.268458 8.647563 10.346989 8.606372 6.854278 48 H 6.995147 7.489935 8.494187 6.867057 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190233 6.804912 4.131263 4.812833 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705523 1.466535 9.215925 9.074609 25 C 4.521428 4.155539 7.319572 5.120156 4.788862 26 C 9.080988 9.059640 2.503940 10.442279 10.426597 27 C 8.057465 7.472850 2.471646 9.349187 8.840936 28 C 10.267255 10.042523 3.769098 11.619243 11.420360 29 C 9.370704 8.632018 3.747967 10.643845 9.987399 30 C 10.402831 9.856777 4.259227 11.716543 11.226897 31 C 11.743530 11.068672 5.686718 13.041331 12.426947 32 H 2.760639 3.813398 4.307388 3.973681 4.777575 33 H 4.116421 4.455207 3.594594 5.440141 5.706280 34 H 2.947667 4.204132 4.614103 4.235902 5.206714 35 H 4.580972 3.791790 4.031488 5.600564 4.956730 36 H 3.415809 2.923454 5.315201 4.191092 3.782417 37 H 4.580927 4.559249 4.307634 5.533357 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694764 7.032598 4.001131 5.209384 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390815 4.671947 8.060208 5.861207 5.188252 45 H 9.207632 9.455106 2.734137 10.574120 10.798562 46 H 7.291318 6.512896 2.653293 8.536371 7.867825 47 H 11.198415 11.070649 4.643283 12.560334 12.448112 48 H 9.705416 8.710573 4.612886 10.921147 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792499 0.000000 24 C 7.847658 2.534264 9.728021 0.000000 25 C 2.083977 7.644009 5.216026 8.073958 0.000000 26 C 8.889413 3.026678 11.028800 1.398222 9.189529 27 C 8.047329 3.762481 9.668262 1.398191 7.930174 28 C 9.956592 4.405712 12.120125 2.416767 10.050996 29 C 9.210139 4.942932 10.891590 2.416757 8.909775 30 C 10.106868 5.207367 12.063349 2.792942 9.928080 31 C 11.354448 6.611674 13.326131 4.220453 11.030698 32 H 4.771386 4.225301 4.816040 5.677279 5.910960 33 H 3.243601 3.768910 6.091358 4.607988 3.877967 34 H 2.645235 4.380472 5.192240 5.889975 4.125361 35 H 6.308971 4.833282 5.727499 4.808715 6.486180 36 H 5.978645 5.788415 4.315963 6.336007 6.422927 37 H 6.866789 4.696293 5.918205 5.337365 7.509299 38 H 3.743988 5.581989 5.059072 5.562387 3.225333 39 H 4.678729 7.179794 3.365266 7.308239 4.239176 40 H 4.578298 8.487906 2.155553 9.943326 5.812659 41 H 5.648267 9.350621 2.135559 9.735987 5.304312 42 H 1.077201 6.800827 4.889281 8.190631 3.140515 43 H 7.491642 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493813 5.744412 8.685448 1.076893 45 H 9.011166 2.731423 11.279799 2.155349 9.531898 46 H 7.442404 4.017647 8.758575 2.137561 7.220029 47 H 10.805594 5.067549 13.111051 3.397111 10.958417 48 H 9.558859 5.880370 11.036015 3.397147 9.038871 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484088 8.363947 33 H 5.678144 4.916036 6.773055 6.146166 6.979716 34 H 6.899059 6.377868 8.126453 7.687787 8.479602 35 H 6.150588 4.565752 7.074608 5.743888 6.905393 36 H 7.639323 6.260891 8.677017 7.486564 8.615077 37 H 6.509505 5.482719 7.585332 6.720884 7.682270 38 H 6.873408 5.226627 7.725618 6.299133 7.480113 39 H 8.690665 6.897226 9.565422 7.963967 9.247129 40 H 11.112743 10.182995 12.338478 11.505086 12.523711 41 H 11.112526 9.370712 12.031884 10.437432 11.729576 42 H 9.166602 8.548598 10.314495 9.767901 10.593172 43 H 2.920528 4.305737 4.253357 5.305675 5.289062 44 H 9.803738 8.399798 10.562400 9.268842 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294460 3.328526 0.000000 34 H 9.846654 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215749 4.674945 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980779 2.482550 4.885742 4.825138 1.768737 38 H 8.647591 4.021465 2.527251 3.475706 3.438399 39 H 10.390677 4.256085 4.486578 4.652260 3.442167 40 H 13.875087 4.513951 6.118342 4.702632 6.487319 41 H 12.865170 5.744479 6.555639 6.209519 5.500869 42 H 11.887832 4.687309 3.638433 2.544113 6.700399 43 H 6.623420 5.160312 4.587257 5.141619 5.891203 44 H 11.334389 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840008 5.867574 6.891174 6.631548 46 H 4.589354 5.530702 4.446620 5.899220 3.688216 47 H 2.664816 8.941154 7.651598 8.952884 8.098481 48 H 2.666825 8.004644 6.646404 8.236646 5.947164 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023014 4.583694 2.405782 0.000000 40 H 5.021528 6.209495 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731795 2.497905 4.283761 42 H 6.214793 6.991692 4.554503 5.339764 4.212588 43 H 6.831469 5.670338 6.556948 8.231805 9.323959 44 H 7.098663 8.263757 3.744278 4.600374 6.581961 45 H 7.972310 6.748447 7.384617 9.197655 11.157182 46 H 5.406837 4.840982 4.341402 5.882833 9.420589 47 H 9.670490 8.509716 8.744784 10.619194 13.242985 48 H 7.709256 7.107705 6.403275 7.938105 11.838657 41 42 43 44 45 41 H 0.000000 42 H 6.130514 0.000000 43 H 10.389270 7.447219 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556809 9.167441 2.264009 10.224156 0.000000 46 H 8.351950 8.005058 4.767167 7.662320 4.279379 47 H 13.080874 11.118339 4.706557 11.477676 2.452030 48 H 10.373804 10.204443 6.322578 9.286172 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334401648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936042088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2429 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003392 -0.000002045 2 9 0.000000109 -0.000003730 -0.000001457 3 9 0.000000459 -0.000000405 -0.000001873 4 8 -0.000000009 0.000001453 0.000000487 5 7 -0.000000729 -0.000001906 0.000002615 6 7 0.000000368 0.000000219 -0.000001161 7 7 -0.000001052 -0.000000250 0.000003823 8 7 -0.000001356 -0.000002360 0.000004526 9 7 -0.000000120 0.000005549 0.000002181 10 6 0.000000043 -0.000000370 -0.000000282 11 6 0.000000517 -0.000000680 -0.000002126 12 6 -0.000000432 -0.000001919 0.000001155 13 6 0.000000167 -0.000000371 -0.000000764 14 6 0.000000944 0.000001034 -0.000003411 15 6 0.000000298 -0.000001107 -0.000001685 16 6 0.000000186 -0.000002047 -0.000001300 17 6 0.000000224 0.000001290 -0.000000529 18 6 0.000000227 -0.000000559 -0.000000863 19 6 0.000000272 -0.000002112 -0.000001682 20 6 0.000000346 0.000001316 -0.000000909 21 6 -0.000001055 -0.000003161 0.000003274 22 6 0.000000175 -0.000002492 -0.000001361 23 6 0.000000345 -0.000000381 -0.000001567 24 6 0.000000062 0.000000711 -0.000000262 25 6 -0.000001311 -0.000000687 0.000004951 26 6 0.000000023 0.000000070 -0.000000144 27 6 0.000000149 0.000002641 0.000000302 28 6 -0.000000008 0.000001314 0.000000466 29 6 0.000000053 0.000003879 0.000000925 30 6 -0.000000024 0.000003219 0.000001029 31 6 -0.000000180 0.000004464 0.000001721 32 1 0.000000569 -0.000001982 -0.000002808 33 1 -0.000000551 -0.000001675 0.000001668 34 1 -0.000000387 -0.000003402 0.000000535 35 1 0.000000876 0.000002313 -0.000002757 36 1 0.000001039 0.000001338 -0.000003696 37 1 0.000001269 0.000000747 -0.000004749 38 1 -0.000000358 0.000001473 0.000001784 39 1 0.000000202 0.000002603 -0.000000075 40 1 0.000000286 -0.000003438 -0.000002146 41 1 0.000000397 0.000002620 -0.000000769 42 1 -0.000001014 -0.000004601 0.000002630 43 1 0.000000044 -0.000003440 -0.000001188 44 1 -0.000001491 0.000000334 0.000005974 45 1 0.000000037 -0.000001405 -0.000000525 46 1 0.000000187 0.000003131 0.000000176 47 1 -0.000000103 0.000000795 0.000000591 48 1 0.000000057 0.000005361 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.82D-11 DEPred=-2.50D-11 R=-7.27D-01 Trust test=-7.27D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.67017918D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 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2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00000 -0.00000 -0.79136 D7 1.33325 0.00000 0.00000 -0.00000 -0.00000 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24868 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17876 0.00000 0.00000 0.00001 0.00001 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00000 0.00000 -0.90424 D31 1.24492 -0.00000 0.00000 0.00000 0.00000 1.24492 D32 -2.98759 0.00000 0.00000 0.00000 0.00000 -2.98759 D33 -2.96559 0.00000 0.00000 0.00000 0.00000 -2.96559 D34 -0.81643 0.00000 0.00000 0.00000 0.00000 -0.81643 D35 1.23425 0.00000 0.00000 0.00000 0.00000 1.23425 D36 1.19046 -0.00000 0.00000 0.00000 0.00000 1.19046 D37 -2.94357 -0.00000 0.00000 0.00000 0.00000 -2.94357 D38 -0.89289 0.00000 0.00000 0.00000 0.00000 -0.89289 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79373 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 -0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06608 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85592 0.00000 0.00000 0.00001 0.00001 1.85593 D64 -1.27466 0.00000 0.00000 0.00001 0.00001 -1.27466 D65 -2.26968 0.00000 0.00000 0.00001 0.00001 -2.26967 D66 0.88292 0.00000 0.00000 0.00001 0.00001 0.88293 D67 -0.17566 0.00000 0.00000 0.00001 0.00001 -0.17565 D68 2.97694 0.00000 0.00000 0.00001 0.00001 2.97695 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03078 0.00000 0.00000 0.00003 0.00003 -3.03075 D90 0.11120 0.00000 0.00000 0.00003 0.00003 0.11123 D91 0.11730 0.00000 0.00000 0.00003 0.00003 0.11734 D92 -3.02390 0.00000 0.00000 0.00003 0.00003 -3.02387 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.084750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597332 2.605477 2 9 0 -3.552192 -0.914078 1.745987 3 9 0 -6.931273 -0.946164 -1.482584 4 8 0 -0.781811 0.289163 -1.229431 5 7 0 -2.155322 1.985559 0.792024 6 7 0 1.555545 -1.055266 0.244782 7 7 0 -1.943810 2.720312 -0.320352 8 7 0 -3.759601 3.467981 0.783464 9 7 0 8.629793 0.828588 -1.738314 10 6 0 -1.498919 -0.196726 -0.124172 11 6 0 -0.868846 -1.561535 0.269909 12 6 0 -1.356859 0.807935 1.038784 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773309 -2.487957 -0.938975 15 6 0 0.484338 -1.383576 0.891254 16 6 0 -3.928508 -0.752146 0.455810 17 6 0 -3.410412 -0.241554 -1.794936 18 6 0 2.646538 -0.947038 1.074619 19 6 0 -5.262377 -0.941251 0.156317 20 6 0 -4.740100 -0.422367 -2.148877 21 6 0 -3.247926 2.435176 1.424822 22 6 0 2.385731 -1.203370 2.393210 23 6 0 -5.644074 -0.769088 -1.162302 24 6 0 3.940029 -0.573322 0.493291 25 6 0 -2.930772 3.596649 -0.276163 26 6 0 5.115888 -0.571111 1.249847 27 6 0 4.002985 -0.207968 -0.854852 28 6 0 6.321954 -0.210278 0.681421 29 6 0 5.204960 0.153692 -1.433394 30 6 0 6.373603 0.155444 -0.667373 31 6 0 7.618517 0.527048 -1.258890 32 1 0 -1.530341 -1.997880 1.019781 33 1 0 -0.309782 1.097452 1.110582 34 1 0 -1.677497 0.381433 1.984433 35 1 0 -0.088053 -2.064651 -1.668708 36 1 0 -1.750479 -2.615730 -1.401885 37 1 0 -0.402018 -3.464963 -0.634791 38 1 0 -1.000098 1.231855 -1.316847 39 1 0 -2.680051 0.024161 -2.544450 40 1 0 -5.973703 -1.208748 0.922033 41 1 0 -5.077584 -0.298353 -3.166824 42 1 0 -3.619606 1.987758 2.331483 43 1 0 3.059519 -1.180711 3.232076 44 1 0 -3.047989 4.353594 -1.033126 45 1 0 5.093745 -0.861488 2.290909 46 1 0 3.092472 -0.211812 -1.435471 47 1 0 7.227145 -0.212530 1.271149 48 1 0 5.247026 0.436404 -2.475348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534379 4.239801 6.277420 0.000000 5 N 4.946634 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828729 7 N 5.862493 4.479447 6.298303 2.843792 1.349808 8 N 7.011579 4.491315 5.888901 4.798319 2.184344 9 N 9.333277 12.789762 15.664033 9.440775 11.138218 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550791 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235069 9.913312 4.311661 5.633635 19 C 6.509652 2.335064 2.339067 4.848678 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788289 3.378346 5.783901 4.210956 1.340288 22 C 1.712068 5.980094 10.094281 5.038304 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055692 5.099748 6.617433 25 C 6.978958 4.982159 6.172245 4.057858 2.082776 26 C 4.700954 8.689039 12.358841 6.455211 7.721182 27 C 4.959417 8.021451 10.977112 4.825114 6.741551 28 C 6.071266 9.956275 13.448884 7.373214 8.757748 29 C 6.274978 9.377436 12.186068 5.991776 7.904553 30 C 6.752637 10.270813 13.375270 7.178701 8.844304 31 C 8.176438 11.657224 14.625894 8.403747 10.092642 32 H 2.792564 2.406219 6.044668 3.293906 4.038597 33 H 3.253360 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433109 3.337617 2.055085 35 H 4.377382 4.998422 6.936521 2.492931 5.170397 36 H 4.823346 4.006356 5.443767 3.066995 5.113609 37 H 3.908461 4.700928 7.049417 3.819856 5.900684 38 H 5.137430 4.527601 6.320608 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645770 2.961081 5.841416 4.859877 2.124633 43 H 2.445003 6.781909 11.049840 6.068063 6.570669 44 H 7.934117 5.977128 6.585541 4.657649 3.120195 45 H 4.433386 8.663252 12.603471 6.945427 7.931034 46 H 4.880079 7.400434 10.050720 3.911969 6.109789 47 H 6.772713 10.812574 14.442371 8.405235 9.648411 48 H 7.094057 9.852397 12.296669 6.157993 8.238347 6 7 8 9 10 6 N 0.000000 7 N 5.178788 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834681 12.915992 0.000000 10 C 3.194208 2.957283 4.400519 10.307644 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547401 2.418460 3.593634 10.365613 1.543370 13 C 4.628595 3.288604 4.147159 11.729978 1.526363 14 C 2.979504 5.373903 6.881710 10.002837 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524483 16 C 5.496476 4.074239 4.236196 12.846160 2.558862 17 C 5.429853 3.619112 4.531085 12.087802 2.539147 18 C 1.374995 6.038766 7.785614 6.845785 4.380055 19 C 6.819449 4.964589 4.700316 14.132033 3.846636 20 C 6.765006 4.586848 4.969387 13.434564 3.828263 21 C 6.053842 2.197193 1.319030 12.396240 3.519277 22 C 2.308005 6.442331 7.885297 7.758006 4.737199 23 C 7.341409 5.155265 5.028916 14.374548 4.311337 24 C 2.445362 6.791878 8.700612 5.379526 5.486825 25 C 6.483728 1.320611 1.351415 11.976924 4.057462 26 C 3.731033 7.945963 9.762484 4.820352 6.766370 27 C 2.813730 6.650179 8.743822 4.823101 5.550222 28 C 4.860383 8.826934 10.732091 3.501497 7.862266 29 C 4.194769 7.676673 9.811336 3.503990 6.839506 30 C 5.050894 8.710817 10.759166 2.586587 7.899094 31 C 6.443941 9.855422 11.928196 1.159075 9.216239 32 H 3.318408 4.922221 5.907715 10.900657 2.133958 33 H 2.977120 2.711327 4.198532 9.386399 2.147920 34 H 3.942467 3.294437 3.912066 10.968091 2.193712 35 H 2.716931 5.306390 7.078378 9.185669 2.804511 36 H 4.009532 5.447975 6.769332 10.941963 2.747256 37 H 3.226816 6.382290 7.832658 10.061110 3.485011 38 H 3.768410 2.024623 4.126309 9.647541 1.926691 39 H 5.185099 3.571820 4.909210 11.367037 2.702149 40 H 7.561203 5.763773 5.176219 14.983000 4.705574 41 H 7.497358 5.199547 5.614902 13.827611 4.698394 42 H 6.355824 3.221359 2.146397 12.959733 3.911461 43 H 3.346879 7.271247 8.608510 7.731107 5.745606 44 H 7.216740 2.096394 2.142592 12.218574 4.891955 45 H 4.091827 8.317160 9.969876 5.620911 7.052499 46 H 2.428335 5.933379 8.087983 5.642346 4.774998 47 H 5.825005 9.759142 11.597094 3.479686 8.836931 48 H 4.821952 7.846551 10.046375 3.484270 7.171935 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371316 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431123 4.633137 6.120545 21 C 4.792446 2.524494 3.429981 5.995707 5.366316 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492467 24 C 4.914443 5.501133 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621388 8.269689 6.568705 4.715925 27 C 5.179959 5.774587 6.983523 5.293243 4.100222 28 C 7.328223 7.754266 9.364838 7.626026 5.958055 29 C 6.537152 7.042525 8.246543 6.554575 5.481920 30 C 7.501972 7.943347 9.359971 7.624939 6.283418 31 C 8.873259 9.269065 10.655294 8.922743 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146340 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039433 3.415549 5.669552 6.460480 41 H 5.578552 5.723181 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749430 6.231318 5.502954 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786199 7.210399 7.006832 45 H 6.334587 6.779756 8.538670 6.892015 4.845435 46 H 4.519083 5.192145 6.137569 4.513492 3.686332 47 H 8.268456 8.647570 10.346992 8.606363 6.854277 48 H 6.995148 7.489891 8.494169 6.867078 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400176 4.190242 6.804904 4.131268 4.812843 22 C 6.620177 7.215326 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521424 4.155542 7.319569 5.120152 4.788863 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057453 7.472841 2.471646 9.349177 8.840928 28 C 10.267254 10.042523 3.769098 11.619242 11.420360 29 C 9.370692 8.632008 3.747967 10.643835 9.987391 30 C 10.402824 9.856772 4.259227 11.716537 11.226893 31 C 11.743522 11.068666 5.686718 13.041324 12.426942 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947667 4.204133 4.614095 4.235902 5.206715 35 H 4.580976 3.791792 4.031488 5.600569 4.956733 36 H 3.415814 2.923453 5.315201 4.191098 3.782416 37 H 4.580930 4.559247 4.307636 5.533360 5.510790 38 H 3.956534 2.865156 4.874899 5.005959 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334763 4.694776 7.032588 4.001142 5.209398 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390810 4.671948 8.060206 5.861201 5.188251 45 H 9.207638 9.455112 2.734136 10.574125 10.798567 46 H 7.291301 6.512880 2.653293 8.536356 7.867813 47 H 11.198417 11.070652 4.643283 12.560336 12.448115 48 H 9.705399 8.710558 4.612886 10.921133 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847643 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216024 8.073948 0.000000 26 C 8.889418 3.026679 11.028801 1.398222 9.189541 27 C 8.047287 3.762479 9.668254 1.398191 7.930131 28 C 9.956589 4.405713 12.120125 2.416766 10.051000 29 C 9.210094 4.942931 10.891581 2.416757 8.909728 30 C 10.106843 5.207366 12.063344 2.792941 9.928058 31 C 11.354419 6.611673 13.326125 4.220453 11.030671 32 H 4.771388 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768913 6.091359 4.607974 3.877968 34 H 2.645235 4.380470 5.192242 5.889963 4.125361 35 H 6.308975 4.833280 5.727504 4.808716 6.486182 36 H 5.978651 5.788414 4.315967 6.336009 6.422927 37 H 6.866792 4.696290 5.918206 5.337371 7.509299 38 H 3.743990 5.581996 5.059069 5.562385 3.225333 39 H 4.678739 7.179796 3.365265 7.308237 4.239181 40 H 4.578301 8.487905 2.155553 9.943323 5.812653 41 H 5.648278 9.350621 2.135559 9.735986 5.304315 42 H 1.077201 6.800822 4.889295 8.190614 3.140515 43 H 7.491639 1.076197 9.758715 2.940265 8.427010 44 H 3.124390 8.493818 5.744408 8.685439 1.076893 45 H 9.011191 2.731426 11.279803 2.155349 9.531931 46 H 7.442343 4.017644 8.758563 2.137561 7.219961 47 H 10.805603 5.067551 13.111053 3.397110 10.958435 48 H 9.558798 5.880368 11.036003 3.397147 9.038802 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678150 4.915995 6.773054 6.146126 6.979694 34 H 6.899060 6.377837 8.126449 7.687757 8.479584 35 H 6.150580 4.565767 7.074603 5.743901 6.905396 36 H 7.639316 6.260904 8.677012 7.486576 8.615081 37 H 6.509495 5.482745 7.585327 6.720910 7.682281 38 H 6.873419 5.226602 7.725624 6.299108 7.480103 39 H 8.690668 6.897217 9.565423 7.963957 9.247124 40 H 11.112744 10.182985 12.338477 11.505076 12.523705 41 H 11.112527 9.370706 12.031884 10.437425 11.729573 42 H 9.166602 8.548558 10.314489 9.767858 10.593145 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803753 8.399754 10.562407 9.268794 10.321077 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294436 3.328527 0.000000 34 H 9.846634 2.571642 1.773962 0.000000 35 H 8.141012 3.051660 4.215746 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980792 2.482550 4.885741 4.825137 1.768737 38 H 8.647579 4.021465 2.527254 3.475706 3.438399 39 H 10.390672 4.256082 4.486579 4.652262 3.442167 40 H 13.875080 4.513951 6.118342 4.702633 6.487325 41 H 12.865165 5.744475 6.555640 6.209521 5.500871 42 H 11.887802 4.687313 3.638431 2.544113 6.700404 43 H 6.623418 5.160313 4.587260 5.141617 5.891201 44 H 11.334362 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840004 5.867599 6.891189 6.631531 46 H 4.589354 5.530705 4.446559 5.899177 3.688245 47 H 2.664816 8.941153 7.651607 8.952888 8.098471 48 H 2.666825 8.004647 6.646352 8.236606 5.947185 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023009 4.583690 2.405780 0.000000 40 H 5.021535 6.209500 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731791 2.497905 4.283760 42 H 6.214802 6.991697 4.554506 5.339775 4.212597 43 H 6.831468 5.670336 6.556956 8.231807 9.323958 44 H 7.098661 8.263756 3.744277 4.600378 6.581953 45 H 7.972295 6.748423 7.384640 9.197662 11.157187 46 H 5.406859 4.841026 4.341357 5.882818 9.420575 47 H 9.670481 8.509703 8.744798 10.619197 13.242987 48 H 7.709275 7.107743 6.403236 7.938090 11.838644 41 42 43 44 45 41 H 0.000000 42 H 6.130529 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505683 4.152652 9.280201 0.000000 45 H 11.556812 9.167460 2.264017 10.224193 0.000000 46 H 8.351940 8.005001 4.767163 7.662251 4.279378 47 H 13.080876 11.118344 4.706561 11.477697 2.452031 48 H 10.373793 10.204386 6.322574 9.286100 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338226023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939866473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000003303 -0.000001926 2 9 0.000000102 -0.000003709 -0.000001557 3 9 0.000000388 -0.000000411 -0.000001928 4 8 -0.000000030 0.000001431 0.000000477 5 7 -0.000001047 -0.000001896 0.000002982 6 7 0.000000162 0.000000218 -0.000001141 7 7 -0.000000818 -0.000000183 0.000003774 8 7 -0.000001268 -0.000002491 0.000004837 9 7 -0.000000214 0.000005481 0.000002220 10 6 0.000000041 -0.000000394 -0.000000232 11 6 0.000000464 -0.000000704 -0.000002116 12 6 -0.000000457 -0.000002011 0.000001120 13 6 0.000000089 -0.000000428 -0.000000589 14 6 0.000000943 0.000001065 -0.000003403 15 6 0.000000557 -0.000001105 -0.000001888 16 6 0.000000237 -0.000002036 -0.000001333 17 6 0.000000271 0.000001314 -0.000000505 18 6 0.000000104 -0.000000509 -0.000000978 19 6 0.000000245 -0.000002105 -0.000001790 20 6 0.000000283 0.000001317 -0.000000980 21 6 -0.000001024 -0.000003229 0.000003091 22 6 0.000000084 -0.000002640 -0.000001178 23 6 0.000000445 -0.000000414 -0.000001291 24 6 0.000000132 0.000000737 -0.000000278 25 6 -0.000001441 -0.000000659 0.000004739 26 6 0.000000204 0.000000129 -0.000000100 27 6 0.000000146 0.000002633 0.000000178 28 6 -0.000000056 0.000001380 0.000000298 29 6 0.000000293 0.000003851 0.000001001 30 6 0.000000032 0.000003210 0.000001004 31 6 -0.000000286 0.000004493 0.000001776 32 1 0.000000581 -0.000001982 -0.000002800 33 1 -0.000000534 -0.000001668 0.000001660 34 1 -0.000000362 -0.000003364 0.000000510 35 1 0.000000866 0.000002306 -0.000002747 36 1 0.000001037 0.000001340 -0.000003698 37 1 0.000001266 0.000000749 -0.000004755 38 1 -0.000000309 0.000001508 0.000001779 39 1 0.000000232 0.000002622 -0.000000120 40 1 0.000000346 -0.000003436 -0.000002164 41 1 0.000000383 0.000002638 -0.000000805 42 1 -0.000000952 -0.000004557 0.000002463 43 1 0.000000080 -0.000003451 -0.000001159 44 1 -0.000001505 0.000000404 0.000005937 45 1 0.000000012 -0.000001357 -0.000000495 46 1 0.000000157 0.000003088 0.000000167 47 1 -0.000000154 0.000000826 0.000000606 48 1 0.000000028 0.000005301 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005937 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000061 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.23D-11 DEPred=-5.08D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.58762298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21930 0.78070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 -0.00000 1.88577 A21 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 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0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.511387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597323 2.605475 2 9 0 -3.552194 -0.914090 1.745984 3 9 0 -6.931271 -0.946166 -1.482591 4 8 0 -0.781812 0.289174 -1.229425 5 7 0 -2.155329 1.985558 0.792034 6 7 0 1.555547 -1.055264 0.244779 7 7 0 -1.943814 2.720319 -0.320337 8 7 0 -3.759613 3.467975 0.783474 9 7 0 8.629801 0.828565 -1.738320 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269907 12 6 0 -1.356865 0.807934 1.038791 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487948 -0.938981 15 6 0 0.484340 -1.383572 0.891251 16 6 0 -3.928508 -0.752152 0.455807 17 6 0 -3.410411 -0.241545 -1.794936 18 6 0 2.646540 -0.947034 1.074617 19 6 0 -5.262377 -0.941258 0.156311 20 6 0 -4.740099 -0.422359 -2.148879 21 6 0 -3.247938 2.435167 1.424829 22 6 0 2.385732 -1.203363 2.393208 23 6 0 -5.644073 -0.769089 -1.162307 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930779 3.596651 -0.276148 26 6 0 5.115886 -0.571082 1.249853 27 6 0 4.002995 -0.208000 -0.854864 28 6 0 6.321953 -0.210255 0.681426 29 6 0 5.204971 0.153654 -1.433406 30 6 0 6.373609 0.155433 -0.667377 31 6 0 7.618523 0.527031 -1.258895 32 1 0 -1.530338 -1.997881 1.019777 33 1 0 -0.309788 1.097454 1.110593 34 1 0 -1.677504 0.381428 1.984438 35 1 0 -0.088053 -2.064638 -1.668714 36 1 0 -1.750477 -2.615722 -1.401890 37 1 0 -0.402012 -3.464954 -0.634802 38 1 0 -1.000097 1.231866 -1.316836 39 1 0 -2.680050 0.024177 -2.544448 40 1 0 -5.973702 -1.208762 0.922025 41 1 0 -5.077582 -0.298339 -3.166826 42 1 0 -3.619622 1.987743 2.331485 43 1 0 3.059520 -1.180705 3.232074 44 1 0 -3.047994 4.353601 -1.033106 45 1 0 5.093737 -0.861431 2.290923 46 1 0 3.092486 -0.211866 -1.435488 47 1 0 7.227139 -0.212484 1.271160 48 1 0 5.247042 0.436339 -2.475367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946627 3.356964 6.048020 2.974990 0.000000 6 N 2.557928 5.325651 8.661512 3.073115 4.828736 7 N 5.862484 4.479452 6.298307 2.843792 1.349808 8 N 7.011573 4.491319 5.888897 4.798317 2.184344 9 N 9.333277 12.789770 15.664036 9.440783 11.138239 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550784 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235072 9.913313 4.311660 5.633640 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788284 3.378348 5.783895 4.210953 1.340288 22 C 1.712068 5.980095 10.094282 5.038300 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055693 5.099750 6.617443 25 C 6.978950 4.982164 6.172247 4.057857 2.082776 26 C 4.700953 8.689039 12.358840 6.455207 7.721177 27 C 4.959418 8.021461 10.977117 4.825127 6.741582 28 C 6.071266 9.956277 13.448884 7.373212 8.757748 29 C 6.274979 9.377447 12.186073 5.991789 7.904586 30 C 6.752637 10.270820 13.375273 7.178707 8.844322 31 C 8.176438 11.657232 14.625897 8.403754 10.092661 32 H 2.792564 2.406217 6.044670 3.293906 4.038597 33 H 3.253350 3.868233 7.398988 2.520279 2.072735 34 H 3.180025 2.291221 6.433107 3.337617 2.055085 35 H 4.377385 4.998419 6.936517 2.492931 5.170397 36 H 4.823348 4.006350 5.443764 3.066997 5.113608 37 H 3.908467 4.700924 7.049416 3.819856 5.900684 38 H 5.137422 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905696 40 H 6.925843 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645767 2.961080 5.841405 4.859874 2.124633 43 H 2.445002 6.781910 11.049841 6.068060 6.570667 44 H 7.934109 5.977134 6.585545 4.657649 3.120195 45 H 4.433386 8.663247 12.603469 6.945417 7.931014 46 H 4.880081 7.400449 10.050727 3.911993 6.109836 47 H 6.772713 10.812573 14.442369 8.405230 9.648402 48 H 7.094058 9.852411 12.296676 6.158012 8.238392 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834701 12.916018 0.000000 10 C 3.194211 2.957285 4.400517 10.307652 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365630 1.543370 13 C 4.628596 3.288607 4.147157 11.729985 1.526363 14 C 2.979502 5.373905 6.881708 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074244 4.236197 12.846167 2.558862 17 C 5.429854 3.619114 4.531079 12.087806 2.539147 18 C 1.374995 6.038768 7.785619 6.845785 4.380056 19 C 6.819450 4.964594 4.700316 14.132038 3.846636 20 C 6.765007 4.586851 4.969381 13.434567 3.828263 21 C 6.053849 2.197193 1.319030 12.396264 3.519275 22 C 2.308005 6.442326 7.885297 7.758006 4.737197 23 C 7.341410 5.155269 5.028913 14.374552 4.311337 24 C 2.445362 6.791885 8.700622 5.379526 5.486828 25 C 6.483733 1.320611 1.351415 11.976947 4.057462 26 C 3.731034 7.945953 9.762478 4.820352 6.766368 27 C 2.813729 6.650211 8.743857 4.823101 5.550235 28 C 4.860384 8.826930 10.732091 3.501497 7.862266 29 C 4.194768 7.676706 9.811374 3.503990 6.839518 30 C 5.050894 8.710832 10.759186 2.586587 7.899101 31 C 6.443941 9.855440 11.928220 1.159075 9.216246 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977129 2.711326 4.198532 9.386419 2.147920 34 H 3.942475 3.294437 3.912067 10.968108 2.193712 35 H 2.716930 5.306391 7.078375 9.185665 2.804510 36 H 4.009531 5.447978 6.769329 10.941959 2.747256 37 H 3.226811 6.382291 7.832656 10.061099 3.485010 38 H 3.768411 2.024624 4.126308 9.647551 1.926691 39 H 5.185100 3.571820 4.909202 11.367041 2.702149 40 H 7.561205 5.763778 5.176220 14.983005 4.705574 41 H 7.497358 5.199548 5.614894 13.827614 4.698394 42 H 6.355832 3.221359 2.146397 12.959759 3.911457 43 H 3.346879 7.271242 8.608510 7.731108 5.745604 44 H 7.216744 2.096394 2.142592 12.218597 4.891956 45 H 4.091829 8.317135 9.969853 5.620910 7.052492 46 H 2.428333 5.933429 8.088034 5.642346 4.775018 47 H 5.825006 9.759128 11.597084 3.479686 8.836928 48 H 4.821951 7.846600 10.046428 3.484270 7.171952 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371321 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808444 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501142 6.979109 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621385 8.269687 6.568710 4.715925 27 C 5.179959 5.774613 6.983533 5.293231 4.100222 28 C 7.328224 7.754268 9.364838 7.626029 5.958056 29 C 6.537152 7.042551 8.246552 6.554564 5.481920 30 C 7.501972 7.943361 9.359976 7.624935 6.283418 31 C 8.873260 9.269081 10.655300 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997307 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669548 6.460481 41 H 5.578554 5.723180 3.413903 5.318315 6.969985 42 H 4.941076 2.860607 3.749423 6.231313 5.502957 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779741 8.538664 6.892028 4.845437 46 H 4.519082 5.192184 6.137584 4.513471 3.686331 47 H 8.268457 8.647565 10.346990 8.606369 6.854278 48 H 6.995147 7.489925 8.494183 6.867061 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190235 6.804910 4.131265 4.812835 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705522 1.466535 9.215924 9.074608 25 C 4.521428 4.155540 7.319572 5.120155 4.788862 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057462 7.472848 2.471646 9.349184 8.840934 28 C 10.267255 10.042523 3.769098 11.619243 11.420359 29 C 9.370701 8.632015 3.747967 10.643843 9.987397 30 C 10.402830 9.856775 4.259227 11.716542 11.226896 31 C 11.743528 11.068670 5.686718 13.041329 12.426945 32 H 2.760639 3.813398 4.307388 3.973681 4.777575 33 H 4.116421 4.455208 3.594593 5.440141 5.706280 34 H 2.947667 4.204132 4.614102 4.235902 5.206714 35 H 4.580972 3.791790 4.031488 5.600565 4.956730 36 H 3.415809 2.923454 5.315201 4.191093 3.782416 37 H 4.580928 4.559248 4.307634 5.533357 5.510790 38 H 3.956536 2.865158 4.874896 5.005962 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694767 7.032597 4.001134 5.209387 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390814 4.671948 8.060208 5.861206 5.188252 45 H 9.207633 9.455107 2.734137 10.574121 10.798563 46 H 7.291314 6.512891 2.653293 8.536367 7.867822 47 H 11.198416 11.070649 4.643283 12.560335 12.448112 48 H 9.705412 8.710569 4.612886 10.921144 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847655 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216026 8.073956 0.000000 26 C 8.889415 3.026678 11.028800 1.398222 9.189532 27 C 8.047320 3.762480 9.668260 1.398191 7.930165 28 C 9.956592 4.405712 12.120124 2.416766 10.050997 29 C 9.210129 4.942932 10.891588 2.416757 8.909765 30 C 10.106863 5.207367 12.063348 2.792942 9.928075 31 C 11.354442 6.611674 13.326129 4.220453 11.030691 32 H 4.771387 4.225301 4.816040 5.677279 5.910960 33 H 3.243601 3.768911 6.091358 4.607985 3.877967 34 H 2.645235 4.380472 5.192240 5.889973 4.125361 35 H 6.308972 4.833282 5.727500 4.808716 6.486180 36 H 5.978646 5.788415 4.315964 6.336008 6.422927 37 H 6.866790 4.696292 5.918205 5.337366 7.509299 38 H 3.743988 5.581990 5.059072 5.562386 3.225333 39 H 4.678731 7.179794 3.365265 7.308238 4.239177 40 H 4.578299 8.487906 2.155553 9.943326 5.812658 41 H 5.648269 9.350621 2.135559 9.735986 5.304313 42 H 1.077201 6.800826 4.889284 8.190628 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427007 44 H 3.124390 8.493813 5.744412 8.685446 1.076893 45 H 9.011172 2.731423 11.279800 2.155349 9.531905 46 H 7.442391 4.017647 8.758572 2.137561 7.220014 47 H 10.805597 5.067549 13.111051 3.397111 10.958421 48 H 9.558846 5.880369 11.036012 3.397147 9.038855 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678146 4.916027 6.773055 6.146157 6.979711 34 H 6.899060 6.377862 8.126453 7.687781 8.479599 35 H 6.150586 4.565756 7.074607 5.743891 6.905393 36 H 7.639321 6.260894 8.677015 7.486567 8.615078 37 H 6.509502 5.482724 7.585330 6.720889 7.682272 38 H 6.873410 5.226621 7.725619 6.299127 7.480110 39 H 8.690665 6.897223 9.565421 7.963964 9.247127 40 H 11.112743 10.182993 12.338478 11.505084 12.523710 41 H 11.112526 9.370710 12.031883 10.437429 11.729575 42 H 9.166603 8.548590 10.314495 9.767892 10.593167 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803741 8.399787 10.562401 9.268831 10.321094 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294455 3.328526 0.000000 34 H 9.846650 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674945 0.000000 36 H 9.883092 2.508917 4.709122 4.522770 1.771593 37 H 8.980781 2.482550 4.885742 4.825138 1.768737 38 H 8.647588 4.021465 2.527252 3.475706 3.438399 39 H 10.390675 4.256084 4.486578 4.652261 3.442166 40 H 13.875085 4.513951 6.118342 4.702632 6.487320 41 H 12.865168 5.744479 6.555639 6.209520 5.500869 42 H 11.887826 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587257 5.141619 5.891203 44 H 11.334382 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867580 6.891178 6.631544 46 H 4.589354 5.530703 4.446607 5.899211 3.688222 47 H 2.664816 8.941154 7.651601 8.952886 8.098479 48 H 2.666825 8.004644 6.646393 8.236638 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405782 0.000000 40 H 5.021529 6.209496 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214795 6.991693 4.554503 5.339766 4.212590 43 H 6.831469 5.670338 6.556949 8.231805 9.323959 44 H 7.098663 8.263757 3.744277 4.600375 6.581960 45 H 7.972307 6.748442 7.384622 9.197656 11.157183 46 H 5.406842 4.840992 4.341391 5.882829 9.420586 47 H 9.670488 8.509712 8.744787 10.619194 13.242986 48 H 7.709260 7.107713 6.403266 7.938100 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389269 7.447218 0.000000 44 H 5.505682 4.152652 9.280196 0.000000 45 H 11.556809 9.167446 2.264011 10.224164 0.000000 46 H 8.351947 8.005045 4.767166 7.662304 4.279379 47 H 13.080874 11.118341 4.706558 11.477681 2.452030 48 H 10.373800 10.204431 6.322577 9.286156 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335363862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937004303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003391 -0.000002027 2 9 0.000000116 -0.000003729 -0.000001453 3 9 0.000000454 -0.000000405 -0.000001876 4 8 -0.000000028 0.000001450 0.000000493 5 7 -0.000000812 -0.000001837 0.000002658 6 7 0.000000308 0.000000219 -0.000001202 7 7 -0.000001011 -0.000000220 0.000003753 8 7 -0.000001385 -0.000002437 0.000004660 9 7 -0.000000142 0.000005536 0.000002194 10 6 0.000000057 -0.000000366 -0.000000289 11 6 0.000000499 -0.000000686 -0.000002139 12 6 -0.000000419 -0.000001975 0.000001159 13 6 0.000000178 -0.000000371 -0.000000750 14 6 0.000000946 0.000001045 -0.000003421 15 6 0.000000339 -0.000001088 -0.000001704 16 6 0.000000196 -0.000002047 -0.000001305 17 6 0.000000206 0.000001292 -0.000000545 18 6 0.000000217 -0.000000563 -0.000000881 19 6 0.000000238 -0.000002113 -0.000001709 20 6 0.000000347 0.000001314 -0.000000901 21 6 -0.000001106 -0.000003165 0.000003296 22 6 0.000000136 -0.000002510 -0.000001274 23 6 0.000000370 -0.000000381 -0.000001546 24 6 0.000000136 0.000000720 -0.000000243 25 6 -0.000001220 -0.000000731 0.000004890 26 6 0.000000015 0.000000068 -0.000000119 27 6 0.000000116 0.000002630 0.000000288 28 6 -0.000000040 0.000001304 0.000000507 29 6 0.000000061 0.000003883 0.000000899 30 6 0.000000013 0.000003234 0.000001004 31 6 -0.000000149 0.000004479 0.000001700 32 1 0.000000566 -0.000001986 -0.000002800 33 1 -0.000000551 -0.000001668 0.000001667 34 1 -0.000000384 -0.000003391 0.000000529 35 1 0.000000867 0.000002306 -0.000002747 36 1 0.000001044 0.000001339 -0.000003693 37 1 0.000001268 0.000000744 -0.000004748 38 1 -0.000000347 0.000001482 0.000001783 39 1 0.000000203 0.000002603 -0.000000072 40 1 0.000000294 -0.000003438 -0.000002143 41 1 0.000000396 0.000002621 -0.000000770 42 1 -0.000000992 -0.000004578 0.000002582 43 1 0.000000044 -0.000003443 -0.000001196 44 1 -0.000001501 0.000000363 0.000005952 45 1 0.000000036 -0.000001395 -0.000000544 46 1 0.000000179 0.000003126 0.000000173 47 1 -0.000000092 0.000000797 0.000000601 48 1 0.000000052 0.000005357 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000012 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.00D-11 DEPred=-2.51D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.81259314D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.177847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597329 2.605476 2 9 0 -3.552193 -0.914082 1.745986 3 9 0 -6.931273 -0.946164 -1.482586 4 8 0 -0.781812 0.289167 -1.229429 5 7 0 -2.155325 1.985559 0.792028 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943811 2.720315 -0.320347 8 7 0 -3.759606 3.467979 0.783468 9 7 0 8.629796 0.828579 -1.738316 10 6 0 -1.498919 -0.196724 -0.124171 11 6 0 -0.868845 -1.561534 0.269908 12 6 0 -1.356861 0.807934 1.038786 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773308 -2.487954 -0.938978 15 6 0 0.484339 -1.383575 0.891253 16 6 0 -3.928508 -0.752148 0.455809 17 6 0 -3.410412 -0.241551 -1.794936 18 6 0 2.646539 -0.947036 1.074618 19 6 0 -5.262377 -0.941253 0.156315 20 6 0 -4.740100 -0.422364 -2.148878 21 6 0 -3.247930 2.435172 1.424825 22 6 0 2.385731 -1.203368 2.393209 23 6 0 -5.644073 -0.769088 -1.162304 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930775 3.596649 -0.276157 26 6 0 5.115887 -0.571099 1.249849 27 6 0 4.002989 -0.207980 -0.854857 28 6 0 6.321954 -0.210269 0.681423 29 6 0 5.204964 0.153677 -1.433398 30 6 0 6.373605 0.155440 -0.667374 31 6 0 7.618519 0.527042 -1.258892 32 1 0 -1.530339 -1.997880 1.019780 33 1 0 -0.309784 1.097453 1.110586 34 1 0 -1.677499 0.381432 1.984435 35 1 0 -0.088053 -2.064646 -1.668710 36 1 0 -1.750478 -2.615727 -1.401887 37 1 0 -0.402016 -3.464960 -0.634796 38 1 0 -1.000098 1.231859 -1.316843 39 1 0 -2.680051 0.024167 -2.544449 40 1 0 -5.973703 -1.208752 0.922030 41 1 0 -5.077583 -0.298348 -3.166825 42 1 0 -3.619611 1.987752 2.331484 43 1 0 3.059519 -1.180710 3.232075 44 1 0 -3.047992 4.353597 -1.033118 45 1 0 5.093742 -0.861466 2.290915 46 1 0 3.092477 -0.211834 -1.435477 47 1 0 7.227142 -0.212512 1.271153 48 1 0 5.247032 0.436378 -2.475356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946631 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073114 4.828731 7 N 5.862490 4.479449 6.298304 2.843792 1.349808 8 N 7.011577 4.491316 5.888899 4.798318 2.184344 9 N 9.333277 12.789765 15.664034 9.440778 11.138226 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550788 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371275 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235070 9.913313 4.311661 5.633637 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788287 3.378346 5.783899 4.210955 1.340288 22 C 1.712068 5.980094 10.094281 5.038303 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055692 5.099749 6.617437 25 C 6.978955 4.982160 6.172245 4.057858 2.082776 26 C 4.700954 8.689039 12.358840 6.455209 7.721180 27 C 4.959418 8.021455 10.977114 4.825119 6.741563 28 C 6.071266 9.956275 13.448884 7.373213 8.757748 29 C 6.274978 9.377440 12.186070 5.991781 7.904566 30 C 6.752637 10.270815 13.375271 7.178703 8.844311 31 C 8.176438 11.657227 14.625895 8.403750 10.092649 32 H 2.792564 2.406218 6.044669 3.293906 4.038597 33 H 3.253356 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433108 3.337617 2.055085 35 H 4.377384 4.998421 6.936519 2.492931 5.170397 36 H 4.823346 4.006354 5.443766 3.066996 5.113609 37 H 3.908463 4.700927 7.049417 3.819856 5.900684 38 H 5.137427 4.527602 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905698 40 H 6.925843 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645768 2.961080 5.841412 4.859876 2.124633 43 H 2.445002 6.781909 11.049840 6.068062 6.570668 44 H 7.934114 5.977130 6.585542 4.657649 3.120195 45 H 4.433386 8.663250 12.603470 6.945423 7.931026 46 H 4.880079 7.400440 10.050723 3.911978 6.109807 47 H 6.772713 10.812573 14.442370 8.405233 9.648407 48 H 7.094057 9.852402 12.296671 6.158000 8.238364 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834688 12.916002 0.000000 10 C 3.194209 2.957284 4.400518 10.307647 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547403 2.418461 3.593634 10.365619 1.543370 13 C 4.628595 3.288605 4.147158 11.729980 1.526363 14 C 2.979503 5.373904 6.881709 10.002835 2.537746 15 C 1.293521 4.919938 6.446724 8.840630 2.524482 16 C 5.496477 4.074240 4.236196 12.846162 2.558862 17 C 5.429853 3.619113 4.531083 12.087803 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380056 19 C 6.819449 4.964591 4.700315 14.132035 3.846636 20 C 6.765006 4.586849 4.969385 13.434565 3.828263 21 C 6.053844 2.197193 1.319030 12.396249 3.519276 22 C 2.308005 6.442330 7.885297 7.758006 4.737198 23 C 7.341410 5.155266 5.028915 14.374550 4.311337 24 C 2.445362 6.791881 8.700616 5.379526 5.486826 25 C 6.483730 1.320611 1.351415 11.976933 4.057461 26 C 3.731034 7.945959 9.762481 4.820352 6.766369 27 C 2.813730 6.650192 8.743836 4.823101 5.550227 28 C 4.860383 8.826933 10.732090 3.501497 7.862265 29 C 4.194768 7.676685 9.811351 3.503989 6.839510 30 C 5.050894 8.710822 10.759174 2.586587 7.899096 31 C 6.443941 9.855429 11.928205 1.159075 9.216241 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977124 2.711327 4.198532 9.386406 2.147920 34 H 3.942470 3.294437 3.912066 10.968096 2.193712 35 H 2.716931 5.306390 7.078377 9.185667 2.804510 36 H 4.009532 5.447976 6.769331 10.941961 2.747256 37 H 3.226814 6.382290 7.832657 10.061106 3.485011 38 H 3.768410 2.024624 4.126309 9.647545 1.926691 39 H 5.185099 3.571820 4.909207 11.367038 2.702149 40 H 7.561204 5.763774 5.176219 14.983002 4.705574 41 H 7.497358 5.199547 5.614899 13.827612 4.698394 42 H 6.355826 3.221359 2.146397 12.959743 3.911459 43 H 3.346880 7.271245 8.608510 7.731107 5.745605 44 H 7.216742 2.096394 2.142592 12.218583 4.891955 45 H 4.091828 8.317150 9.969867 5.620910 7.052496 46 H 2.428334 5.933398 8.088003 5.642346 4.775005 47 H 5.825005 9.759136 11.597090 3.479686 8.836930 48 H 4.821952 7.846570 10.046395 3.484270 7.171941 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792446 2.524494 3.429979 5.995706 5.366317 22 C 3.902430 4.459462 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501136 6.979108 5.285146 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144776 6.621386 8.269688 6.568707 4.715925 27 C 5.179959 5.774596 6.983527 5.293238 4.100222 28 C 7.328223 7.754266 9.364838 7.626027 5.958055 29 C 6.537152 7.042535 8.246546 6.554571 5.481920 30 C 7.501972 7.943352 9.359973 7.624937 6.283418 31 C 8.873259 9.269071 10.655296 8.922741 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039433 3.415549 5.669551 6.460480 41 H 5.578553 5.723181 3.413902 5.318314 6.969985 42 H 4.941077 2.860607 3.749427 6.231316 5.502955 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210399 7.006832 45 H 6.334588 6.779749 8.538667 6.892020 4.845436 46 H 4.519083 5.192160 6.137575 4.513484 3.686331 47 H 8.268456 8.647568 10.346991 8.606365 6.854277 48 H 6.995147 7.489904 8.494174 6.867072 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190239 6.804906 4.131266 4.812840 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074607 25 C 4.521425 4.155541 7.319570 5.120152 4.788863 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057457 7.472843 2.471646 9.349180 8.840930 28 C 10.267254 10.042523 3.769098 11.619242 11.420360 29 C 9.370695 8.632011 3.747967 10.643838 9.987393 30 C 10.402826 9.856773 4.259227 11.716539 11.226894 31 C 11.743524 11.068667 5.686718 13.041326 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204133 4.614097 4.235902 5.206715 35 H 4.580975 3.791791 4.031488 5.600568 4.956732 36 H 3.415813 2.923453 5.315201 4.191096 3.782416 37 H 4.580930 4.559247 4.307635 5.533359 5.510790 38 H 3.956535 2.865157 4.874898 5.005960 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334760 4.694773 7.032591 4.001138 5.209394 43 H 7.531524 8.246991 2.209022 8.875337 9.505988 44 H 5.390811 4.671948 8.060207 5.861202 5.188251 45 H 9.207636 9.455110 2.734136 10.574123 10.798565 46 H 7.291306 6.512884 2.653293 8.536360 7.867816 47 H 11.198417 11.070650 4.643283 12.560335 12.448114 48 H 9.705404 8.710562 4.612886 10.921137 10.029299 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764664 8.792499 0.000000 24 C 7.847648 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216024 8.073951 0.000000 26 C 8.889416 3.026679 11.028800 1.398222 9.189537 27 C 8.047300 3.762479 9.668256 1.398191 7.930144 28 C 9.956590 4.405712 12.120124 2.416766 10.050999 29 C 9.210107 4.942931 10.891584 2.416757 8.909742 30 C 10.106850 5.207367 12.063345 2.792941 9.928064 31 C 11.354427 6.611673 13.326126 4.220453 11.030678 32 H 4.771387 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768912 6.091358 4.607978 3.877968 34 H 2.645235 4.380471 5.192242 5.889966 4.125361 35 H 6.308974 4.833281 5.727502 4.808716 6.486181 36 H 5.978649 5.788415 4.315966 6.336008 6.422927 37 H 6.866791 4.696291 5.918205 5.337369 7.509299 38 H 3.743989 5.581994 5.059070 5.562385 3.225333 39 H 4.678737 7.179795 3.365265 7.308237 4.239180 40 H 4.578299 8.487905 2.155553 9.943324 5.812654 41 H 5.648275 9.350621 2.135559 9.735986 5.304314 42 H 1.077201 6.800823 4.889291 8.190619 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427009 44 H 3.124390 8.493816 5.744409 8.685442 1.076893 45 H 9.011183 2.731425 11.279802 2.155349 9.531921 46 H 7.442361 4.017645 8.758566 2.137561 7.219982 47 H 10.805600 5.067550 13.111052 3.397110 10.958429 48 H 9.558816 5.880368 11.036006 3.397147 9.038823 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678148 4.916007 6.773054 6.146138 6.979700 34 H 6.899060 6.377846 8.126450 7.687766 8.479589 35 H 6.150583 4.565763 7.074604 5.743897 6.905395 36 H 7.639318 6.260900 8.677014 7.486572 8.615080 37 H 6.509498 5.482737 7.585329 6.720902 7.682278 38 H 6.873415 5.226609 7.725622 6.299115 7.480105 39 H 8.690667 6.897219 9.565422 7.963960 9.247125 40 H 11.112743 10.182988 12.338477 11.505079 12.523707 41 H 11.112527 9.370707 12.031883 10.437426 11.729573 42 H 9.166602 8.548570 10.314490 9.767870 10.593153 43 H 2.920530 4.305735 4.253359 5.305673 5.289061 44 H 9.803749 8.399767 10.562405 9.268809 10.321084 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294443 3.328527 0.000000 34 H 9.846640 2.571642 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980788 2.482550 4.885742 4.825137 1.768737 38 H 8.647582 4.021465 2.527253 3.475706 3.438399 39 H 10.390673 4.256082 4.486579 4.652262 3.442166 40 H 13.875082 4.513951 6.118342 4.702633 6.487323 41 H 12.865166 5.744476 6.555640 6.209521 5.500870 42 H 11.887811 4.687312 3.638431 2.544113 6.700402 43 H 6.623419 5.160312 4.587259 5.141618 5.891202 44 H 11.334370 6.845357 4.764003 5.173197 7.096411 45 H 4.572043 6.840006 5.867591 6.891184 6.631536 46 H 4.589354 5.530704 4.446577 5.899189 3.688236 47 H 2.664816 8.941153 7.651604 8.952886 8.098474 48 H 2.666825 8.004646 6.646367 8.236618 5.947179 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583691 2.405781 0.000000 40 H 5.021533 6.209499 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731792 2.497905 4.283760 42 H 6.214799 6.991695 4.554505 5.339772 4.212594 43 H 6.831468 5.670336 6.556953 8.231806 9.323958 44 H 7.098662 8.263757 3.744277 4.600377 6.581954 45 H 7.972300 6.748430 7.384633 9.197659 11.157185 46 H 5.406852 4.841013 4.341370 5.882822 9.420579 47 H 9.670484 8.509707 8.744793 10.619196 13.242987 48 H 7.709269 7.107731 6.403247 7.938094 11.838648 41 42 43 44 45 41 H 0.000000 42 H 6.130525 0.000000 43 H 10.389270 7.447214 0.000000 44 H 5.505682 4.152652 9.280200 0.000000 45 H 11.556811 9.167454 2.264014 10.224182 0.000000 46 H 8.351943 8.005018 4.767164 7.662272 4.279378 47 H 13.080875 11.118342 4.706560 11.477691 2.452030 48 H 10.373796 10.204403 6.322575 9.286122 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337461677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939102114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2388 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2854 1254. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000003358 -0.000001956 2 9 0.000000096 -0.000003714 -0.000001552 3 9 0.000000411 -0.000000408 -0.000001911 4 8 -0.000000016 0.000001427 0.000000474 5 7 -0.000000939 -0.000001934 0.000002911 6 7 0.000000256 0.000000207 -0.000001117 7 7 -0.000000892 -0.000000242 0.000003802 8 7 -0.000001303 -0.000002476 0.000004726 9 7 -0.000000226 0.000005493 0.000002229 10 6 0.000000032 -0.000000379 -0.000000241 11 6 0.000000472 -0.000000700 -0.000002114 12 6 -0.000000454 -0.000001964 0.000001131 13 6 0.000000100 -0.000000419 -0.000000618 14 6 0.000000947 0.000001049 -0.000003406 15 6 0.000000480 -0.000001082 -0.000001834 16 6 0.000000202 -0.000002044 -0.000001324 17 6 0.000000270 0.000001307 -0.000000506 18 6 0.000000142 -0.000000530 -0.000000966 19 6 0.000000295 -0.000002102 -0.000001738 20 6 0.000000298 0.000001319 -0.000000969 21 6 -0.000001010 -0.000003185 0.000003103 22 6 0.000000128 -0.000002562 -0.000001266 23 6 0.000000392 -0.000000412 -0.000001362 24 6 0.000000096 0.000000721 -0.000000258 25 6 -0.000001433 -0.000000604 0.000004830 26 6 0.000000073 0.000000097 -0.000000111 27 6 0.000000102 0.000002617 0.000000261 28 6 -0.000000053 0.000001308 0.000000534 29 6 0.000000044 0.000003854 0.000000893 30 6 -0.000000075 0.000003191 0.000001052 31 6 0.000000064 0.000004571 0.000001606 32 1 0.000000580 -0.000001979 -0.000002808 33 1 -0.000000536 -0.000001673 0.000001662 34 1 -0.000000367 -0.000003371 0.000000504 35 1 0.000000871 0.000002308 -0.000002752 36 1 0.000001037 0.000001338 -0.000003698 37 1 0.000001266 0.000000747 -0.000004753 38 1 -0.000000329 0.000001503 0.000001777 39 1 0.000000231 0.000002622 -0.000000114 40 1 0.000000327 -0.000003435 -0.000002165 41 1 0.000000382 0.000002633 -0.000000807 42 1 -0.000000966 -0.000004561 0.000002512 43 1 0.000000071 -0.000003446 -0.000001168 44 1 -0.000001496 0.000000375 0.000005949 45 1 0.000000031 -0.000001371 -0.000000511 46 1 0.000000186 0.000003105 0.000000171 47 1 -0.000000089 0.000000822 0.000000607 48 1 0.000000061 0.000005337 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005949 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.78D-11 DEPred=-1.18D-12 R=-4.90D+01 Trust test=-4.90D+01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.40326336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 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A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 -0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01806 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90424 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19046 D37 -2.94357 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89289 D39 1.28855 0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00000 -0.00000 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00000 -0.00000 -0.92811 D53 2.21609 0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00002 -0.00002 1.85591 D64 -1.27466 -0.00000 0.00000 -0.00002 -0.00002 -1.27467 D65 -2.26967 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 0.00000 -0.00006 -0.00006 -3.03082 D90 0.11122 -0.00000 0.00000 -0.00006 -0.00006 0.11116 D91 0.11733 -0.00000 0.00000 -0.00007 -0.00007 0.11726 D92 -3.02388 -0.00000 0.00000 -0.00007 -0.00007 -3.02394 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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=-2.030478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597305 2.605472 2 9 0 -3.552197 -0.914114 1.745976 3 9 0 -6.931267 -0.946170 -1.482607 4 8 0 -0.781813 0.289194 -1.229413 5 7 0 -2.155345 1.985556 0.792055 6 7 0 1.555551 -1.055259 0.244774 7 7 0 -1.943821 2.720331 -0.320306 8 7 0 -3.759638 3.467963 0.783494 9 7 0 8.629817 0.828520 -1.738333 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561524 0.269902 12 6 0 -1.356877 0.807933 1.038805 13 6 0 -2.968062 -0.400392 -0.484618 14 6 0 -0.773302 -2.487931 -0.938993 15 6 0 0.484343 -1.383563 0.891246 16 6 0 -3.928509 -0.752163 0.455800 17 6 0 -3.410410 -0.241526 -1.794935 18 6 0 2.646543 -0.947025 1.074612 19 6 0 -5.262376 -0.941273 0.156299 20 6 0 -4.740096 -0.422343 -2.148883 21 6 0 -3.247964 2.435150 1.424842 22 6 0 2.385733 -1.203349 2.393205 23 6 0 -5.644070 -0.769090 -1.162317 24 6 0 3.940037 -0.573321 0.493284 25 6 0 -2.930794 3.596656 -0.276118 26 6 0 5.115881 -0.571026 1.249863 27 6 0 4.003013 -0.208065 -0.854885 28 6 0 6.321951 -0.210211 0.681435 29 6 0 5.204992 0.153578 -1.433429 30 6 0 6.373620 0.155411 -0.667386 31 6 0 7.618538 0.526997 -1.258905 32 1 0 -1.530332 -1.997881 1.019770 33 1 0 -0.309801 1.097457 1.110614 34 1 0 -1.677517 0.381419 1.984447 35 1 0 -0.088052 -2.064612 -1.668724 36 1 0 -1.750472 -2.615706 -1.401900 37 1 0 -0.402002 -3.464938 -0.634822 38 1 0 -1.000097 1.231888 -1.316814 39 1 0 -2.680049 0.024208 -2.544442 40 1 0 -5.973701 -1.208790 0.922009 41 1 0 -5.077578 -0.298312 -3.166829 42 1 0 -3.619654 1.987712 2.331488 43 1 0 3.059520 -1.180693 3.232071 44 1 0 -3.048006 4.353615 -1.033068 45 1 0 5.093723 -0.861319 2.290949 46 1 0 3.092513 -0.211971 -1.435522 47 1 0 7.227129 -0.212396 1.271182 48 1 0 5.247073 0.436211 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946613 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661514 3.073118 4.828749 7 N 5.862467 4.479462 6.298316 2.843794 1.349808 8 N 7.011562 4.491325 5.888889 4.798313 2.184345 9 N 9.333279 12.789787 15.664044 9.440798 11.138281 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550771 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172315 6.371270 2.792282 4.991859 15 C 1.745331 4.152661 7.798574 2.983029 4.281210 16 C 5.202570 1.353659 3.579332 3.718341 3.279068 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235077 9.913315 4.311659 5.633649 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788274 3.378351 5.783883 4.210949 1.340287 22 C 1.712068 5.980098 10.094283 5.038293 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603877 11.055696 5.099754 6.617462 25 C 6.978935 4.982174 6.172250 4.057856 2.082777 26 C 4.700953 8.689039 12.358839 6.455198 7.721167 27 C 4.959420 8.021483 10.977127 4.825153 6.741643 28 C 6.071266 9.956280 13.448884 7.373209 8.757749 29 C 6.274981 9.377469 12.186084 5.991815 7.904649 30 C 6.752639 10.270834 13.375278 7.178718 8.844356 31 C 8.176440 11.657247 14.625904 8.403768 10.092701 32 H 2.792564 2.406213 6.044674 3.293906 4.038597 33 H 3.253331 3.868233 7.398987 2.520280 2.072735 34 H 3.180016 2.291221 6.433105 3.337617 2.055085 35 H 4.377392 4.998412 6.936508 2.492931 5.170396 36 H 4.823352 4.006339 5.443758 3.067001 5.113607 37 H 3.908478 4.700918 7.049414 3.819856 5.900684 38 H 5.137405 4.527606 6.320617 0.971575 2.519908 39 H 6.387572 4.477586 4.487982 2.324396 3.905690 40 H 6.925843 2.574770 2.601554 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645761 2.961076 5.841383 4.859868 2.124632 43 H 2.445002 6.781913 11.049842 6.068052 6.570665 44 H 7.934092 5.977145 6.585554 4.657649 3.120195 45 H 4.433385 8.663239 12.603464 6.945398 7.930975 46 H 4.880084 7.400479 10.050742 3.912039 6.109929 47 H 6.772712 10.812571 14.442366 8.405220 9.648387 48 H 7.094060 9.852440 12.296690 6.158050 8.238480 6 7 8 9 10 6 N 0.000000 7 N 5.178803 0.000000 8 N 7.000071 2.252669 0.000000 9 N 7.584628 10.834740 12.916070 0.000000 10 C 3.194217 2.957289 4.400515 10.307668 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547422 2.418461 3.593634 10.365663 1.543369 13 C 4.628600 3.288614 4.147153 11.729997 1.526363 14 C 2.979498 5.373908 6.881704 10.002822 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524482 16 C 5.496482 4.074254 4.236197 12.846180 2.558862 17 C 5.429856 3.619118 4.531067 12.087815 2.539147 18 C 1.374995 6.038771 7.785630 6.845786 4.380059 19 C 6.819453 4.964605 4.700315 14.132050 3.846636 20 C 6.765009 4.586856 4.969368 13.434574 3.828263 21 C 6.053864 2.197193 1.319030 12.396315 3.519271 22 C 2.308005 6.442317 7.885297 7.758008 4.737194 23 C 7.341412 5.155277 5.028905 14.374561 4.311337 24 C 2.445362 6.791897 8.700644 5.379527 5.486835 25 C 6.483744 1.320611 1.351415 11.976994 4.057462 26 C 3.731037 7.945934 9.762467 4.820352 6.766364 27 C 2.813728 6.650272 8.743925 4.823101 5.550259 28 C 4.860386 8.826922 10.732093 3.501498 7.862266 29 C 4.194767 7.676770 9.811447 3.503990 6.839543 30 C 5.050896 8.710862 10.759227 2.586587 7.899114 31 C 6.443942 9.855475 11.928267 1.159075 9.216261 32 H 3.318407 4.922226 5.907714 10.900656 2.133958 33 H 2.977147 2.711323 4.198533 9.386459 2.147921 34 H 3.942491 3.294437 3.912067 10.968142 2.193712 35 H 2.716928 5.306392 7.078369 9.185658 2.804508 36 H 4.009529 5.447984 6.769323 10.941951 2.747256 37 H 3.226802 6.382294 7.832653 10.061077 3.485010 38 H 3.768413 2.024625 4.126305 9.647571 1.926692 39 H 5.185102 3.571819 4.909188 11.367049 2.702150 40 H 7.561207 5.763790 5.176223 14.983017 4.705573 41 H 7.497360 5.199551 5.614878 13.827619 4.698394 42 H 6.355847 3.221359 2.146397 12.959812 3.911450 43 H 3.346879 7.271231 8.608511 7.731110 5.745601 44 H 7.216754 2.096394 2.142592 12.218643 4.891958 45 H 4.091834 8.317085 9.969809 5.620910 7.052478 46 H 2.428329 5.933529 8.088134 5.642345 4.775057 47 H 5.825009 9.759101 11.597065 3.479687 8.836923 48 H 4.821949 7.846695 10.046531 3.484270 7.171986 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844311 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371331 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810382 20 C 4.704771 4.808441 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429968 5.995698 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501160 6.979115 5.285141 3.571651 25 C 5.581811 3.461678 4.002657 6.489714 6.150487 26 C 6.144779 6.621380 8.269685 6.568721 4.715927 27 C 5.179958 5.774663 6.983551 5.293208 4.100221 28 C 7.328226 7.754271 9.364838 7.626035 5.958057 29 C 6.537152 7.042602 8.246571 6.554543 5.481920 30 C 7.501974 7.943390 9.359986 7.624927 6.283419 31 C 8.873261 9.269113 10.655312 8.922730 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728848 38 H 3.215283 2.419911 2.688824 3.745830 3.730908 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158416 5.039432 3.415549 5.669540 6.460482 41 H 5.578556 5.723177 3.413903 5.318316 6.969986 42 H 4.941071 2.860606 3.749409 6.231304 5.502962 43 H 4.934724 5.316918 7.124213 5.813534 3.485995 44 H 6.437030 4.441220 4.786207 7.210401 7.006832 45 H 6.334595 6.779713 8.538654 6.892051 4.845440 46 H 4.519081 5.192260 6.137613 4.513431 3.686330 47 H 8.268460 8.647556 10.346985 8.606383 6.854279 48 H 6.995145 7.489993 8.494209 6.867029 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190221 6.804923 4.131258 4.812820 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705525 1.466535 9.215930 9.074610 25 C 4.521435 4.155537 7.319577 5.120163 4.788860 26 C 9.080988 9.059636 2.503940 10.442278 10.426594 27 C 8.057480 7.472861 2.471646 9.349199 8.840945 28 C 10.267256 10.042521 3.769099 11.619245 11.420358 29 C 9.370720 8.632030 3.747967 10.643858 9.987408 30 C 10.402841 9.856783 4.259228 11.716551 11.226901 31 C 11.743541 11.068678 5.686719 13.041340 12.426952 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455206 3.594604 5.440141 5.706279 34 H 2.947666 4.204130 4.614116 4.235900 5.206711 35 H 4.580965 3.791785 4.031489 5.600556 4.956724 36 H 3.415800 2.923457 5.315201 4.191083 3.782416 37 H 4.580923 4.559250 4.307630 5.533353 5.510792 38 H 3.956541 2.865163 4.874892 5.005968 4.173297 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334743 4.694747 7.032614 4.001117 5.209364 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390824 4.671949 8.060211 5.861218 5.188255 45 H 9.207625 9.455097 2.734138 10.574115 10.798555 46 H 7.291341 6.512914 2.653294 8.536389 7.867839 47 H 11.198413 11.070644 4.643283 12.560332 12.448108 48 H 9.705437 8.710590 4.612886 10.921165 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764648 8.792500 0.000000 24 C 7.847679 2.534265 9.728024 0.000000 25 C 2.083976 7.644004 5.216029 8.073971 0.000000 26 C 8.889410 3.026676 11.028798 1.398222 9.189514 27 C 8.047385 3.762483 9.668272 1.398191 7.930230 28 C 9.956598 4.405711 12.120124 2.416767 10.050991 29 C 9.210198 4.942934 10.891600 2.416757 8.909836 30 C 10.106903 5.207368 12.063354 2.792942 9.928110 31 C 11.354488 6.611675 13.326137 4.220454 11.030733 32 H 4.771384 4.225301 4.816044 5.677279 5.910962 33 H 3.243603 3.768906 6.091357 4.608007 3.877966 34 H 2.645235 4.380477 5.192238 5.889993 4.125362 35 H 6.308966 4.833286 5.727492 4.808714 6.486177 36 H 5.978637 5.788417 4.315958 6.336005 6.422927 37 H 6.866786 4.696296 5.918203 5.337356 7.509299 38 H 3.743984 5.581977 5.059078 5.562388 3.225332 39 H 4.678716 7.179791 3.365266 7.308239 4.239169 40 H 4.578295 8.487908 2.155553 9.943331 5.812668 41 H 5.648252 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800835 4.889262 8.190655 3.140515 43 H 7.491646 1.076197 9.758716 2.940267 8.427000 44 H 3.124390 8.493804 5.744420 8.685459 1.076893 45 H 9.011136 2.731419 11.279794 2.155350 9.531854 46 H 7.442484 4.017651 8.758590 2.137561 7.220116 47 H 10.805585 5.067547 13.111048 3.397111 10.958394 48 H 9.558939 5.880373 11.036029 3.397147 9.038959 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678138 4.916091 6.773059 6.146219 6.979746 34 H 6.899060 6.377910 8.126460 7.687830 8.479629 35 H 6.150599 4.565733 7.074616 5.743870 6.905388 36 H 7.639331 6.260875 8.677022 7.486548 8.615072 37 H 6.509516 5.482683 7.585336 6.720849 7.682254 38 H 6.873392 5.226658 7.725609 6.299165 7.480124 39 H 8.690660 6.897236 9.565418 7.963978 9.247133 40 H 11.112743 10.183007 12.338480 11.505099 12.523719 41 H 11.112522 9.370719 12.031881 10.437439 11.729579 42 H 9.166604 8.548653 10.314507 9.767959 10.593210 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803719 8.399853 10.562391 9.268903 10.321127 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294493 3.328523 0.000000 34 H 9.846683 2.571640 1.773962 0.000000 35 H 8.141002 3.051660 4.215753 4.674947 0.000000 36 H 9.883085 2.508916 4.709123 4.522768 1.771593 37 H 8.980761 2.482551 4.885744 4.825139 1.768737 38 H 8.647606 4.021465 2.527248 3.475704 3.438398 39 H 10.390682 4.256090 4.486577 4.652258 3.442165 40 H 13.875096 4.513951 6.118342 4.702630 6.487310 41 H 12.865172 5.744485 6.555638 6.209516 5.500864 42 H 11.887875 4.687305 3.638435 2.544113 6.700391 43 H 6.623422 5.160311 4.587252 5.141623 5.891207 44 H 11.334423 6.845362 4.764000 5.173198 7.096409 45 H 4.572043 6.840012 5.867544 6.891156 6.631569 46 H 4.589354 5.530698 4.446701 5.899279 3.688178 47 H 2.664816 8.941156 7.651589 8.952881 8.098495 48 H 2.666825 8.004640 6.646475 8.236700 5.947135 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783618 0.000000 39 H 3.023022 4.583698 2.405785 0.000000 40 H 5.021517 6.209489 5.975448 4.938088 0.000000 41 H 4.422095 6.188666 4.731799 2.497906 4.283761 42 H 6.214780 6.991686 4.554498 5.339747 4.212575 43 H 6.831470 5.670341 6.556935 8.231801 9.323962 44 H 7.098667 8.263758 3.744278 4.600371 6.581973 45 H 7.972328 6.748478 7.384586 9.197646 11.157177 46 H 5.406808 4.840924 4.341460 5.882852 9.420607 47 H 9.670501 8.509730 8.744765 10.619187 13.242984 48 H 7.709232 7.107655 6.403325 7.938121 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130492 0.000000 43 H 10.389268 7.447229 0.000000 44 H 5.505681 4.152652 9.280186 0.000000 45 H 11.556802 9.167419 2.263999 10.224107 0.000000 46 H 8.351961 8.005133 4.767173 7.662408 4.279379 47 H 13.080869 11.118337 4.706553 11.477648 2.452029 48 H 10.373814 10.204520 6.322582 9.286265 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329371219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931011650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1642 1492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000003574 -0.000002156 2 9 0.000000102 -0.000003740 -0.000001489 3 9 0.000000571 -0.000000395 -0.000001807 4 8 0.000000024 0.000001449 0.000000503 5 7 -0.000000728 -0.000001769 0.000002420 6 7 0.000000484 0.000000182 -0.000001295 7 7 -0.000001071 -0.000000438 0.000003676 8 7 -0.000001538 -0.000002619 0.000004461 9 7 -0.000000075 0.000005609 0.000002182 10 6 0.000000030 -0.000000334 -0.000000372 11 6 0.000000477 -0.000000681 -0.000002139 12 6 -0.000000377 -0.000001845 0.000001197 13 6 0.000000254 -0.000000322 -0.000000821 14 6 0.000000956 0.000000986 -0.000003434 15 6 0.000000145 -0.000000987 -0.000001456 16 6 0.000000010 -0.000002103 -0.000001202 17 6 0.000000223 0.000001274 -0.000000547 18 6 0.000000148 -0.000000694 -0.000000872 19 6 0.000000463 -0.000002094 -0.000001564 20 6 0.000000319 0.000001307 -0.000000852 21 6 -0.000001092 -0.000003045 0.000003531 22 6 0.000000206 -0.000002289 -0.000001274 23 6 0.000000189 -0.000000378 -0.000001772 24 6 0.000000205 0.000000711 -0.000000174 25 6 -0.000001078 -0.000000556 0.000005166 26 6 -0.000000030 0.000000038 -0.000000104 27 6 0.000000139 0.000002674 0.000000241 28 6 0.000000023 0.000001304 0.000000549 29 6 -0.000000024 0.000003905 0.000000872 30 6 -0.000000010 0.000003262 0.000001023 31 6 -0.000000221 0.000004363 0.000001704 32 1 0.000000566 -0.000001974 -0.000002832 33 1 -0.000000565 -0.000001666 0.000001673 34 1 -0.000000408 -0.000003425 0.000000510 35 1 0.000000881 0.000002314 -0.000002759 36 1 0.000001055 0.000001337 -0.000003685 37 1 0.000001268 0.000000748 -0.000004742 38 1 -0.000000425 0.000001478 0.000001774 39 1 0.000000200 0.000002608 -0.000000060 40 1 0.000000231 -0.000003435 -0.000002173 41 1 0.000000409 0.000002612 -0.000000774 42 1 -0.000001012 -0.000004545 0.000002638 43 1 0.000000026 -0.000003423 -0.000001210 44 1 -0.000001465 0.000000309 0.000005936 45 1 0.000000031 -0.000001422 -0.000000575 46 1 0.000000182 0.000003127 0.000000188 47 1 -0.000000089 0.000000792 0.000000582 48 1 0.000000068 0.000005368 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000051 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.05D-11 DEPred=-2.03D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.54665774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45226 0.54774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88737 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.152123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597318 2.605474 2 9 0 -3.552194 -0.914097 1.745981 3 9 0 -6.931270 -0.946167 -1.482596 4 8 0 -0.781813 0.289180 -1.229422 5 7 0 -2.155334 1.985558 0.792040 6 7 0 1.555548 -1.055262 0.244778 7 7 0 -1.943817 2.720322 -0.320328 8 7 0 -3.759621 3.467972 0.783481 9 7 0 8.629806 0.828552 -1.738323 10 6 0 -1.498921 -0.196719 -0.124168 11 6 0 -0.868843 -1.561529 0.269905 12 6 0 -1.356868 0.807934 1.038795 13 6 0 -2.968062 -0.400395 -0.484618 14 6 0 -0.773305 -2.487943 -0.938985 15 6 0 0.484341 -1.383569 0.891250 16 6 0 -3.928509 -0.752155 0.455805 17 6 0 -3.410411 -0.241539 -1.794936 18 6 0 2.646541 -0.947031 1.074615 19 6 0 -5.262376 -0.941263 0.156308 20 6 0 -4.740098 -0.422354 -2.148880 21 6 0 -3.247945 2.435163 1.424834 22 6 0 2.385732 -1.203358 2.393207 23 6 0 -5.644072 -0.769089 -1.162310 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930785 3.596653 -0.276139 26 6 0 5.115884 -0.571065 1.249856 27 6 0 4.003001 -0.208020 -0.854870 28 6 0 6.321953 -0.210242 0.681429 29 6 0 5.204977 0.153631 -1.433413 30 6 0 6.373612 0.155426 -0.667379 31 6 0 7.618528 0.527020 -1.258898 32 1 0 -1.530336 -1.997881 1.019775 33 1 0 -0.309792 1.097455 1.110598 34 1 0 -1.677507 0.381426 1.984440 35 1 0 -0.088052 -2.064630 -1.668717 36 1 0 -1.750475 -2.615717 -1.401894 37 1 0 -0.402009 -3.464949 -0.634808 38 1 0 -1.000098 1.231873 -1.316830 39 1 0 -2.680050 0.024186 -2.544446 40 1 0 -5.973702 -1.208770 0.922021 41 1 0 -5.077581 -0.298331 -3.166827 42 1 0 -3.619629 1.987735 2.331488 43 1 0 3.059519 -1.180701 3.232074 44 1 0 -3.048000 4.353605 -1.033095 45 1 0 5.093733 -0.861397 2.290931 46 1 0 3.092494 -0.211897 -1.435498 47 1 0 7.227136 -0.212458 1.271167 48 1 0 5.247052 0.436300 -2.475378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946623 3.356966 6.048020 2.974990 0.000000 6 N 2.557928 5.325652 8.661513 3.073116 4.828740 7 N 5.862480 4.479455 6.298308 2.843793 1.349808 8 N 7.011570 4.491321 5.888895 4.798316 2.184344 9 N 9.333278 12.789775 15.664039 9.440788 11.138252 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550780 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172321 6.371273 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983032 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194443 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235073 9.913314 4.311660 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788281 3.378350 5.783893 4.210953 1.340288 22 C 1.712068 5.980096 10.094282 5.038298 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099752 6.617449 25 C 6.978946 4.982167 6.172247 4.057857 2.082776 26 C 4.700953 8.689039 12.358840 6.455205 7.721174 27 C 4.959419 8.021468 10.977121 4.825136 6.741601 28 C 6.071266 9.956277 13.448885 7.373212 8.757749 29 C 6.274980 9.377454 12.186077 5.991798 7.904605 30 C 6.752638 10.270824 13.375275 7.178711 8.844332 31 C 8.176439 11.657236 14.625900 8.403759 10.092673 32 H 2.792564 2.406216 6.044671 3.293906 4.038597 33 H 3.253345 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377387 4.998417 6.936515 2.492931 5.170397 36 H 4.823349 4.006347 5.443762 3.066998 5.113608 37 H 3.908470 4.700922 7.049415 3.819856 5.900684 38 H 5.137418 4.527604 6.320612 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905694 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424786 42 H 5.645764 2.961080 5.841402 4.859873 2.124632 43 H 2.445002 6.781910 11.049841 6.068058 6.570666 44 H 7.934104 5.977137 6.585546 4.657649 3.120195 45 H 4.433385 8.663245 12.603467 6.945412 7.931002 46 H 4.880082 7.400458 10.050732 3.912007 6.109864 47 H 6.772712 10.812572 14.442368 8.405227 9.648398 48 H 7.094059 9.852420 12.296681 6.158024 8.238418 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584628 10.834714 12.916034 0.000000 10 C 3.194213 2.957286 4.400517 10.307657 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547412 2.418461 3.593634 10.365640 1.543370 13 C 4.628598 3.288608 4.147157 11.729989 1.526363 14 C 2.979501 5.373905 6.881707 10.002829 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496479 4.074246 4.236197 12.846171 2.558862 17 C 5.429855 3.619114 4.531077 12.087809 2.539147 18 C 1.374995 6.038769 7.785622 6.845786 4.380057 19 C 6.819451 4.964596 4.700316 14.132042 3.846636 20 C 6.765008 4.586851 4.969378 13.434570 3.828263 21 C 6.053853 2.197193 1.319030 12.396279 3.519275 22 C 2.308005 6.442324 7.885297 7.758007 4.737196 23 C 7.341411 5.155270 5.028911 14.374556 4.311337 24 C 2.445362 6.791889 8.700629 5.379526 5.486830 25 C 6.483737 1.320611 1.351415 11.976962 4.057462 26 C 3.731035 7.945948 9.762475 4.820352 6.766367 27 C 2.813729 6.650230 8.743878 4.823101 5.550242 28 C 4.860384 8.826929 10.732092 3.501497 7.862266 29 C 4.194768 7.676726 9.811396 3.503990 6.839526 30 C 5.050895 8.710842 10.759199 2.586587 7.899105 31 C 6.443942 9.855452 11.928234 1.159075 9.216251 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977135 2.711326 4.198532 9.386431 2.147920 34 H 3.942479 3.294437 3.912067 10.968117 2.193712 35 H 2.716929 5.306391 7.078374 9.185663 2.804510 36 H 4.009530 5.447979 6.769328 10.941956 2.747256 37 H 3.226808 6.382292 7.832656 10.061093 3.485010 38 H 3.768413 2.024624 4.126307 9.647559 1.926692 39 H 5.185101 3.571818 4.909199 11.367044 2.702149 40 H 7.561205 5.763780 5.176221 14.983009 4.705574 41 H 7.497359 5.199548 5.614891 13.827616 4.698394 42 H 6.355836 3.221359 2.146397 12.959774 3.911456 43 H 3.346880 7.271239 8.608509 7.731108 5.745603 44 H 7.216748 2.096394 2.142592 12.218613 4.891956 45 H 4.091831 8.317121 9.969840 5.620910 7.052488 46 H 2.428332 5.933460 8.088064 5.642346 4.775029 47 H 5.825007 9.759121 11.597078 3.479686 8.836927 48 H 4.821950 7.846629 10.046459 3.484270 7.171962 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861827 4.479010 17 C 3.530652 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371324 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810381 20 C 4.704769 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501147 6.979111 5.285144 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568713 4.715926 27 C 5.179958 5.774628 6.983538 5.293224 4.100222 28 C 7.328224 7.754269 9.364838 7.626030 5.958056 29 C 6.537152 7.042566 8.246558 6.554558 5.481920 30 C 7.501973 7.943370 9.359979 7.624932 6.283419 31 C 8.873260 9.269091 10.655304 8.922735 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538923 4.878437 40 H 5.158418 5.039433 3.415549 5.669546 6.460481 41 H 5.578554 5.723179 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749421 6.231312 5.502958 43 H 4.934725 5.316919 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334591 6.779732 8.538661 6.892035 4.845438 46 H 4.519082 5.192207 6.137593 4.513459 3.686331 47 H 8.268458 8.647562 10.346988 8.606373 6.854278 48 H 6.995146 7.489946 8.494191 6.867052 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190232 6.804914 4.131264 4.812833 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705523 1.466535 9.215926 9.074609 25 C 4.521429 4.155539 7.319574 5.120157 4.788861 26 C 9.080988 9.059639 2.503940 10.442279 10.426596 27 C 8.057468 7.472852 2.471646 9.349189 8.840938 28 C 10.267255 10.042523 3.769098 11.619244 11.420359 29 C 9.370707 8.632020 3.747967 10.643848 9.987401 30 C 10.402833 9.856778 4.259227 11.716545 11.226898 31 C 11.743532 11.068673 5.686718 13.041333 12.426947 32 H 2.760639 3.813399 4.307388 3.973681 4.777576 33 H 4.116421 4.455207 3.594596 5.440141 5.706280 34 H 2.947667 4.204131 4.614106 4.235901 5.206713 35 H 4.580971 3.791789 4.031488 5.600563 4.956729 36 H 3.415807 2.923455 5.315201 4.191091 3.782417 37 H 4.580926 4.559249 4.307633 5.533356 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694764 7.032601 4.001132 5.209384 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390816 4.671947 8.060209 5.861208 5.188252 45 H 9.207631 9.455104 2.734137 10.574119 10.798561 46 H 7.291322 6.512899 2.653294 8.536374 7.867827 47 H 11.198415 11.070648 4.643283 12.560334 12.448111 48 H 9.705419 8.710576 4.612886 10.921150 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792499 0.000000 24 C 7.847662 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216026 8.073961 0.000000 26 C 8.889413 3.026678 11.028799 1.398222 9.189527 27 C 8.047339 3.762481 9.668264 1.398191 7.930185 28 C 9.956593 4.405712 12.120125 2.416767 10.050996 29 C 9.210149 4.942933 10.891592 2.416757 8.909787 30 C 10.106875 5.207367 12.063350 2.792942 9.928087 31 C 11.354455 6.611674 13.326132 4.220453 11.030705 32 H 4.771386 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607992 3.877967 34 H 2.645235 4.380473 5.192240 5.889978 4.125361 35 H 6.308971 4.833283 5.727498 4.808715 6.486180 36 H 5.978645 5.788416 4.315962 6.336007 6.422927 37 H 6.866789 4.696293 5.918204 5.337363 7.509299 38 H 3.743988 5.581987 5.059073 5.562388 3.225333 39 H 4.678729 7.179794 3.365266 7.308239 4.239175 40 H 4.578299 8.487906 2.155553 9.943328 5.812660 41 H 5.648266 9.350620 2.135559 9.735987 5.304311 42 H 1.077201 6.800827 4.889281 8.190635 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744413 8.685451 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531890 46 H 7.442418 4.017648 8.758577 2.137561 7.220045 47 H 10.805593 5.067549 13.111050 3.397111 10.958414 48 H 9.558874 5.880370 11.036018 3.397147 9.038887 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678144 4.916046 6.773056 6.146176 6.979722 34 H 6.899059 6.377875 8.126455 7.687795 8.479608 35 H 6.150590 4.565749 7.074609 5.743884 6.905391 36 H 7.639324 6.260888 8.677017 7.486561 8.615076 37 H 6.509506 5.482712 7.585332 6.720877 7.682267 38 H 6.873406 5.226633 7.725617 6.299139 7.480116 39 H 8.690664 6.897228 9.565421 7.963969 9.247129 40 H 11.112743 10.182997 12.338479 11.505089 12.523713 41 H 11.112525 9.370713 12.031883 10.437433 11.729576 42 H 9.166601 8.548608 10.314497 9.767911 10.593179 43 H 2.920527 4.305737 4.253357 5.305676 5.289062 44 H 9.803736 8.399808 10.562400 9.268854 10.321105 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294466 3.328525 0.000000 34 H 9.846660 2.571641 1.773962 0.000000 35 H 8.141006 3.051660 4.215750 4.674945 0.000000 36 H 9.883090 2.508916 4.709122 4.522770 1.771593 37 H 8.980775 2.482550 4.885743 4.825138 1.768737 38 H 8.647595 4.021465 2.527252 3.475705 3.438399 39 H 10.390678 4.256086 4.486578 4.652260 3.442167 40 H 13.875089 4.513951 6.118342 4.702632 6.487318 41 H 12.865170 5.744480 6.555639 6.209519 5.500868 42 H 11.887840 4.687310 3.638433 2.544113 6.700399 43 H 6.623420 5.160312 4.587255 5.141620 5.891204 44 H 11.334396 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840009 5.867569 6.891171 6.631551 46 H 4.589354 5.530701 4.446635 5.899231 3.688209 47 H 2.664816 8.941155 7.651597 8.952884 8.098483 48 H 2.666825 8.004643 6.646417 8.236656 5.947158 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023016 4.583694 2.405782 0.000000 40 H 5.021526 6.209494 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731794 2.497905 4.283761 42 H 6.214793 6.991692 4.554503 5.339763 4.212589 43 H 6.831469 5.670339 6.556946 8.231804 9.323960 44 H 7.098664 8.263757 3.744278 4.600373 6.581962 45 H 7.972313 6.748452 7.384612 9.197654 11.157181 46 H 5.406831 4.840972 4.341413 5.882837 9.420592 47 H 9.670492 8.509718 8.744782 10.619192 13.242985 48 H 7.709251 7.107696 6.403284 7.938107 11.838661 41 42 43 44 45 41 H 0.000000 42 H 6.130513 0.000000 43 H 10.389269 7.447219 0.000000 44 H 5.505681 4.152652 9.280193 0.000000 45 H 11.556807 9.167436 2.264007 10.224148 0.000000 46 H 8.351952 8.005071 4.767168 7.662336 4.279379 47 H 13.080873 11.118339 4.706557 11.477673 2.452030 48 H 10.373805 10.204457 6.322578 9.286190 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333173662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934814113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2266 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2071 120. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000003390 -0.000002003 2 9 0.000000100 -0.000003710 -0.000001541 3 9 0.000000450 -0.000000403 -0.000001885 4 8 0.000000011 0.000001413 0.000000480 5 7 -0.000000970 -0.000001885 0.000002813 6 7 0.000000303 0.000000203 -0.000001199 7 7 -0.000000889 -0.000000289 0.000003768 8 7 -0.000001368 -0.000002543 0.000004708 9 7 -0.000000194 0.000005509 0.000002216 10 6 0.000000023 -0.000000376 -0.000000240 11 6 0.000000462 -0.000000684 -0.000002165 12 6 -0.000000430 -0.000001944 0.000001167 13 6 0.000000138 -0.000000395 -0.000000670 14 6 0.000000960 0.000001056 -0.000003418 15 6 0.000000408 -0.000001074 -0.000001725 16 6 0.000000136 -0.000002058 -0.000001300 17 6 0.000000270 0.000001298 -0.000000497 18 6 0.000000115 -0.000000566 -0.000000960 19 6 0.000000346 -0.000002099 -0.000001709 20 6 0.000000284 0.000001311 -0.000000939 21 6 -0.000000993 -0.000003155 0.000003212 22 6 0.000000136 -0.000002522 -0.000001203 23 6 0.000000354 -0.000000409 -0.000001430 24 6 0.000000169 0.000000731 -0.000000240 25 6 -0.000001353 -0.000000599 0.000004890 26 6 0.000000049 0.000000081 -0.000000098 27 6 0.000000107 0.000002631 0.000000247 28 6 -0.000000033 0.000001321 0.000000504 29 6 0.000000075 0.000003869 0.000000897 30 6 -0.000000034 0.000003222 0.000001018 31 6 -0.000000062 0.000004513 0.000001664 32 1 0.000000572 -0.000001982 -0.000002801 33 1 -0.000000547 -0.000001672 0.000001665 34 1 -0.000000370 -0.000003373 0.000000478 35 1 0.000000864 0.000002303 -0.000002742 36 1 0.000001040 0.000001336 -0.000003695 37 1 0.000001270 0.000000738 -0.000004747 38 1 -0.000000362 0.000001511 0.000001771 39 1 0.000000226 0.000002619 -0.000000111 40 1 0.000000307 -0.000003433 -0.000002177 41 1 0.000000390 0.000002629 -0.000000808 42 1 -0.000000970 -0.000004544 0.000002512 43 1 0.000000055 -0.000003440 -0.000001188 44 1 -0.000001491 0.000000371 0.000005931 45 1 0.000000029 -0.000001387 -0.000000532 46 1 0.000000175 0.000003112 0.000000177 47 1 -0.000000092 0.000000812 0.000000600 48 1 0.000000059 0.000005345 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005931 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000021 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.96D-11 DEPred=-2.15D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.70398665D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 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2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.310402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597307 2.605473 2 9 0 -3.552196 -0.914110 1.745977 3 9 0 -6.931268 -0.946170 -1.482604 4 8 0 -0.781813 0.289191 -1.229415 5 7 0 -2.155343 1.985556 0.792051 6 7 0 1.555550 -1.055259 0.244775 7 7 0 -1.943823 2.720328 -0.320312 8 7 0 -3.759635 3.467965 0.783493 9 7 0 8.629816 0.828525 -1.738330 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269902 12 6 0 -1.356875 0.807934 1.038802 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773302 -2.487933 -0.938991 15 6 0 0.484342 -1.383564 0.891247 16 6 0 -3.928509 -0.752161 0.455801 17 6 0 -3.410410 -0.241530 -1.794936 18 6 0 2.646543 -0.947026 1.074613 19 6 0 -5.262376 -0.941271 0.156301 20 6 0 -4.740096 -0.422346 -2.148883 21 6 0 -3.247959 2.435153 1.424842 22 6 0 2.385733 -1.203350 2.393206 23 6 0 -5.644070 -0.769090 -1.162316 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930794 3.596655 -0.276122 26 6 0 5.115882 -0.571036 1.249862 27 6 0 4.003011 -0.208053 -0.854882 28 6 0 6.321952 -0.210220 0.681434 29 6 0 5.204989 0.153590 -1.433425 30 6 0 6.373619 0.155413 -0.667384 31 6 0 7.618536 0.527000 -1.258903 32 1 0 -1.530332 -1.997880 1.019771 33 1 0 -0.309799 1.097458 1.110609 34 1 0 -1.677514 0.381421 1.984445 35 1 0 -0.088051 -2.064616 -1.668722 36 1 0 -1.750472 -2.615708 -1.401899 37 1 0 -0.402003 -3.464940 -0.634818 38 1 0 -1.000099 1.231885 -1.316819 39 1 0 -2.680049 0.024202 -2.544444 40 1 0 -5.973701 -1.208785 0.922012 41 1 0 -5.077579 -0.298318 -3.166829 42 1 0 -3.619646 1.987719 2.331491 43 1 0 3.059520 -1.180693 3.232072 44 1 0 -3.048008 4.353611 -1.033074 45 1 0 5.093726 -0.861339 2.290945 46 1 0 3.092508 -0.211952 -1.435516 47 1 0 7.227131 -0.212414 1.271179 48 1 0 5.247069 0.436233 -2.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534365 4.239801 6.277420 0.000000 5 N 4.946615 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325655 8.661514 3.073118 4.828748 7 N 5.862470 4.479459 6.298312 2.843794 1.349808 8 N 7.011563 4.491323 5.888891 4.798315 2.184344 9 N 9.333278 12.789784 15.664043 9.440797 11.138277 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172317 6.371271 2.792282 4.991859 15 C 1.745331 4.152661 7.798574 2.983030 4.281209 16 C 5.202570 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235076 9.913315 4.311660 5.633648 19 C 6.509651 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788275 3.378350 5.783887 4.210951 1.340288 22 C 1.712068 5.980097 10.094282 5.038294 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603876 11.055696 5.099754 6.617460 25 C 6.978937 4.982170 6.172248 4.057857 2.082776 26 C 4.700953 8.689039 12.358839 6.455201 7.721170 27 C 4.959420 8.021479 10.977126 4.825150 6.741634 28 C 6.071266 9.956280 13.448885 7.373211 8.757751 29 C 6.274981 9.377466 12.186083 5.991812 7.904640 30 C 6.752638 10.270832 13.375278 7.178717 8.844352 31 C 8.176439 11.657245 14.625904 8.403767 10.092696 32 H 2.792564 2.406214 6.044673 3.293906 4.038597 33 H 3.253335 3.868233 7.398987 2.520279 2.072735 34 H 3.180017 2.291221 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936511 2.492931 5.170397 36 H 4.823351 4.006342 5.443759 3.067000 5.113607 37 H 3.908476 4.700919 7.049414 3.819856 5.900684 38 H 5.137409 4.527605 6.320615 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905692 40 H 6.925843 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645760 2.961078 5.841392 4.859871 2.124632 43 H 2.445002 6.781912 11.049842 6.068053 6.570664 44 H 7.934095 5.977141 6.585549 4.657649 3.120195 45 H 4.433385 8.663240 12.603465 6.945402 7.930983 46 H 4.880083 7.400474 10.050740 3.912032 6.109914 47 H 6.772712 10.812572 14.442367 8.405223 9.648391 48 H 7.094060 9.852436 12.296689 6.158045 8.238466 6 7 8 9 10 6 N 0.000000 7 N 5.178803 0.000000 8 N 7.000069 2.252669 0.000000 9 N 7.584628 10.834738 12.916065 0.000000 10 C 3.194216 2.957287 4.400516 10.307666 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365659 1.543369 13 C 4.628600 3.288611 4.147154 11.729996 1.526363 14 C 2.979498 5.373907 6.881705 10.002823 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524483 16 C 5.496481 4.074250 4.236197 12.846179 2.558862 17 C 5.429856 3.619115 4.531071 12.087815 2.539147 18 C 1.374995 6.038772 7.785629 6.845786 4.380059 19 C 6.819453 4.964601 4.700315 14.132049 3.846636 20 C 6.765009 4.586853 4.969371 13.434574 3.828263 21 C 6.053862 2.197193 1.319030 12.396308 3.519273 22 C 2.308005 6.442320 7.885296 7.758007 4.737195 23 C 7.341412 5.155273 5.028907 14.374561 4.311337 24 C 2.445363 6.791898 8.700642 5.379527 5.486835 25 C 6.483744 1.320611 1.351415 11.976991 4.057462 26 C 3.731037 7.945940 9.762471 4.820352 6.766365 27 C 2.813728 6.650265 8.743915 4.823101 5.550256 28 C 4.860385 8.826927 10.732095 3.501497 7.862267 29 C 4.194768 7.676763 9.811437 3.503990 6.839539 30 C 5.050895 8.710860 10.759223 2.586587 7.899112 31 C 6.443942 9.855474 11.928262 1.159075 9.216259 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977145 2.711324 4.198532 9.386453 2.147921 34 H 3.942488 3.294437 3.912067 10.968136 2.193712 35 H 2.716928 5.306392 7.078372 9.185658 2.804509 36 H 4.009529 5.447981 6.769324 10.941952 2.747256 37 H 3.226803 6.382293 7.832654 10.061080 3.485010 38 H 3.768414 2.024625 4.126306 9.647571 1.926692 39 H 5.185102 3.571818 4.909192 11.367049 2.702150 40 H 7.561207 5.763785 5.176221 14.983016 4.705574 41 H 7.497360 5.199549 5.614882 13.827619 4.698394 42 H 6.355845 3.221359 2.146397 12.959803 3.911453 43 H 3.346880 7.271234 8.608509 7.731110 5.745602 44 H 7.216754 2.096394 2.142592 12.218642 4.891957 45 H 4.091833 8.317097 9.969818 5.620910 7.052481 46 H 2.428330 5.933514 8.088118 5.642345 4.775050 47 H 5.825008 9.759110 11.597071 3.479687 8.836925 48 H 4.821950 7.846682 10.046516 3.484271 7.171981 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371329 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366321 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501157 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621381 8.269686 6.568718 4.715927 27 C 5.179958 5.774655 6.983548 5.293212 4.100222 28 C 7.328226 7.754272 9.364839 7.626033 5.958057 29 C 6.537152 7.042594 8.246569 6.554546 5.481920 30 C 7.501974 7.943386 9.359985 7.624928 6.283419 31 C 8.873261 9.269109 10.655311 8.922730 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419912 2.688823 3.745830 3.730910 39 H 3.703451 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669542 6.460481 41 H 5.578556 5.723178 3.413903 5.318315 6.969986 42 H 4.941073 2.860607 3.749415 6.231308 5.502960 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779718 8.538656 6.892047 4.845440 46 H 4.519081 5.192247 6.137608 4.513438 3.686330 47 H 8.268460 8.647559 10.346987 8.606380 6.854279 48 H 6.995146 7.489982 8.494205 6.867034 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190226 6.804921 4.131260 4.812825 22 C 6.620178 7.215324 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705525 1.466535 9.215929 9.074611 25 C 4.521432 4.155537 7.319577 5.120159 4.788860 26 C 9.080988 9.059637 2.503940 10.442279 10.426595 27 C 8.057478 7.472860 2.471646 9.349197 8.840944 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370717 8.632028 3.747967 10.643856 9.987407 30 C 10.402839 9.856782 4.259228 11.716550 11.226901 31 C 11.743539 11.068678 5.686719 13.041339 12.426952 32 H 2.760639 3.813402 4.307388 3.973682 4.777579 33 H 4.116421 4.455207 3.594603 5.440141 5.706279 34 H 2.947666 4.204130 4.614113 4.235901 5.206712 35 H 4.580967 3.791787 4.031488 5.600558 4.956726 36 H 3.415802 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559250 4.307630 5.533353 5.510791 38 H 3.956540 2.865161 4.874894 5.005966 4.173295 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694755 7.032610 4.001124 5.209373 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390820 4.671947 8.060212 5.861213 5.188252 45 H 9.207626 9.455099 2.734137 10.574116 10.798557 46 H 7.291337 6.512911 2.653294 8.536386 7.867837 47 H 11.198414 11.070645 4.643284 12.560333 12.448109 48 H 9.705433 8.710587 4.612886 10.921162 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764652 8.792499 0.000000 24 C 7.847675 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216027 8.073971 0.000000 26 C 8.889411 3.026677 11.028799 1.398222 9.189520 27 C 8.047375 3.762482 9.668270 1.398191 7.930222 28 C 9.956598 4.405711 12.120125 2.416767 10.050996 29 C 9.210187 4.942934 10.891599 2.416757 8.909827 30 C 10.106898 5.207368 12.063354 2.792942 9.928108 31 C 11.354482 6.611675 13.326136 4.220453 11.030731 32 H 4.771384 4.225301 4.816042 5.677279 5.910961 33 H 3.243602 3.768907 6.091357 4.608004 3.877967 34 H 2.645235 4.380475 5.192239 5.889989 4.125361 35 H 6.308969 4.833285 5.727494 4.808714 6.486179 36 H 5.978640 5.788417 4.315959 6.336005 6.422927 37 H 6.866787 4.696295 5.918203 5.337358 7.509299 38 H 3.743986 5.581980 5.059075 5.562390 3.225333 39 H 4.678722 7.179792 3.365266 7.308240 4.239171 40 H 4.578296 8.487907 2.155553 9.943331 5.812664 41 H 5.648258 9.350620 2.135559 9.735988 5.304308 42 H 1.077201 6.800831 4.889271 8.190650 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427001 44 H 3.124390 8.493807 5.744416 8.685460 1.076893 45 H 9.011143 2.731420 11.279795 2.155350 9.531866 46 H 7.442469 4.017650 8.758587 2.137561 7.220101 47 H 10.805588 5.067548 13.111049 3.397111 10.958403 48 H 9.558925 5.880372 11.036027 3.397147 9.038945 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110294 8.060308 7.484087 8.363947 33 H 5.678141 4.916080 6.773060 6.146209 6.979741 34 H 6.899060 6.377901 8.126459 7.687821 8.479624 35 H 6.150596 4.565736 7.074613 5.743873 6.905388 36 H 7.639328 6.260878 8.677020 7.486551 8.615073 37 H 6.509512 5.482690 7.585334 6.720855 7.682257 38 H 6.873398 5.226654 7.725614 6.299161 7.480125 39 H 8.690662 6.897235 9.565420 7.963977 9.247133 40 H 11.112743 10.183005 12.338480 11.505097 12.523718 41 H 11.112524 9.370718 12.031882 10.437438 11.729579 42 H 9.166603 8.548642 10.314504 9.767948 10.593202 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803727 8.399846 10.562398 9.268896 10.321127 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294487 3.328524 0.000000 34 H 9.846678 2.571640 1.773962 0.000000 35 H 8.141002 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980764 2.482551 4.885744 4.825138 1.768737 38 H 8.647606 4.021465 2.527250 3.475705 3.438399 39 H 10.390682 4.256089 4.486577 4.652259 3.442166 40 H 13.875095 4.513951 6.118342 4.702631 6.487313 41 H 12.865173 5.744483 6.555638 6.209517 5.500866 42 H 11.887867 4.687306 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587253 5.141621 5.891206 44 H 11.334422 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867551 6.891160 6.631564 46 H 4.589354 5.530699 4.446685 5.899266 3.688185 47 H 2.664816 8.941156 7.651593 8.952882 8.098491 48 H 2.666825 8.004641 6.646461 8.236690 5.947140 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783618 0.000000 39 H 3.023020 4.583697 2.405783 0.000000 40 H 5.021520 6.209491 5.975446 4.938088 0.000000 41 H 4.422094 6.188666 4.731797 2.497906 4.283761 42 H 6.214785 6.991688 4.554501 5.339754 4.212582 43 H 6.831470 5.670341 6.556939 8.231802 9.323961 44 H 7.098665 8.263758 3.744278 4.600371 6.581967 45 H 7.972324 6.748471 7.384595 9.197648 11.157178 46 H 5.406814 4.840936 4.341450 5.882849 9.420604 47 H 9.670498 8.509726 8.744772 10.619189 13.242985 48 H 7.709236 7.107664 6.403317 7.938119 11.838672 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505680 4.152652 9.280189 0.000000 45 H 11.556804 9.167422 2.264001 10.224121 0.000000 46 H 8.351960 8.005118 4.767172 7.662393 4.279379 47 H 13.080871 11.118337 4.706554 11.477659 2.452029 48 H 10.373813 10.204505 6.322581 9.286251 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329880942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931521385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 617. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003467 -0.000002113 2 9 0.000000109 -0.000003731 -0.000001452 3 9 0.000000504 -0.000000400 -0.000001842 4 8 0.000000014 0.000001454 0.000000492 5 7 -0.000000732 -0.000001818 0.000002536 6 7 0.000000394 0.000000208 -0.000001242 7 7 -0.000001093 -0.000000314 0.000003726 8 7 -0.000001447 -0.000002452 0.000004545 9 7 -0.000000068 0.000005586 0.000002167 10 6 0.000000042 -0.000000361 -0.000000309 11 6 0.000000502 -0.000000676 -0.000002151 12 6 -0.000000389 -0.000001914 0.000001187 13 6 0.000000220 -0.000000340 -0.000000819 14 6 0.000000955 0.000001029 -0.000003422 15 6 0.000000223 -0.000001062 -0.000001569 16 6 0.000000114 -0.000002070 -0.000001245 17 6 0.000000212 0.000001279 -0.000000544 18 6 0.000000193 -0.000000624 -0.000000861 19 6 0.000000323 -0.000002106 -0.000001639 20 6 0.000000339 0.000001309 -0.000000876 21 6 -0.000001088 -0.000003119 0.000003381 22 6 0.000000170 -0.000002414 -0.000001285 23 6 0.000000294 -0.000000373 -0.000001672 24 6 0.000000156 0.000000714 -0.000000226 25 6 -0.000001159 -0.000000671 0.000005012 26 6 0.000000057 0.000000055 -0.000000119 27 6 0.000000164 0.000002677 0.000000233 28 6 0.000000016 0.000001336 0.000000364 29 6 0.000000152 0.000003909 0.000000967 30 6 0.000000057 0.000003262 0.000000994 31 6 -0.000000438 0.000004348 0.000001826 32 1 0.000000565 -0.000001983 -0.000002811 33 1 -0.000000557 -0.000001672 0.000001670 34 1 -0.000000397 -0.000003410 0.000000524 35 1 0.000000873 0.000002308 -0.000002752 36 1 0.000001045 0.000001336 -0.000003691 37 1 0.000001269 0.000000743 -0.000004744 38 1 -0.000000395 0.000001469 0.000001780 39 1 0.000000197 0.000002598 -0.000000063 40 1 0.000000259 -0.000003435 -0.000002152 41 1 0.000000407 0.000002612 -0.000000763 42 1 -0.000001012 -0.000004577 0.000002633 43 1 0.000000041 -0.000003430 -0.000001202 44 1 -0.000001486 0.000000326 0.000005958 45 1 0.000000027 -0.000001429 -0.000000550 46 1 0.000000166 0.000003140 0.000000187 47 1 -0.000000131 0.000000776 0.000000579 48 1 0.000000038 0.000005370 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.46D-11 DEPred=-3.31D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.19523323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 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A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13453 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00002 -0.00002 -0.79137 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33323 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 -1.01677 D11 1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12594 D13 1.96172 0.00000 0.00000 0.00002 0.00002 1.96173 D14 -2.24869 0.00000 0.00000 0.00002 0.00002 -2.24867 D15 -0.17877 0.00000 0.00000 0.00002 0.00002 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00001 0.00001 -3.13590 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90423 D31 1.24491 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96559 0.00000 0.00000 0.00001 0.00001 -2.96558 D34 -0.81644 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23424 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 0.00000 0.00000 0.00001 0.00001 1.19047 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28856 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 -0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 -0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 -0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00003 0.00003 1.85594 D64 -1.27467 0.00000 0.00000 0.00002 0.00002 -1.27465 D65 -2.26969 0.00000 0.00000 0.00003 0.00003 -2.26966 D66 0.88291 0.00000 0.00000 0.00003 0.00003 0.88294 D67 -0.17567 0.00000 0.00000 0.00003 0.00003 -0.17564 D68 2.97693 0.00000 0.00000 0.00002 0.00002 2.97696 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13535 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03081 0.00000 0.00000 0.00009 0.00009 -3.03072 D90 0.11117 0.00000 0.00000 0.00009 0.00009 0.11126 D91 0.11727 0.00000 0.00000 0.00010 0.00010 0.11737 D92 -3.02393 0.00000 0.00000 0.00010 0.00010 -3.02383 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00001 0.00001 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.539746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597343 2.605479 2 9 0 -3.552191 -0.914061 1.745992 3 9 0 -6.931276 -0.946162 -1.482574 4 8 0 -0.781811 0.289151 -1.229439 5 7 0 -2.155313 1.985561 0.792012 6 7 0 1.555542 -1.055268 0.244784 7 7 0 -1.943809 2.720304 -0.320373 8 7 0 -3.759586 3.467989 0.783455 9 7 0 8.629784 0.828614 -1.738305 10 6 0 -1.498917 -0.196730 -0.124177 11 6 0 -0.868848 -1.561540 0.269911 12 6 0 -1.356852 0.807936 1.038774 13 6 0 -2.968061 -0.400401 -0.484618 14 6 0 -0.773312 -2.487967 -0.938969 15 6 0 0.484336 -1.383581 0.891257 16 6 0 -3.928508 -0.752137 0.455814 17 6 0 -3.410413 -0.241566 -1.794937 18 6 0 2.646536 -0.947042 1.074621 19 6 0 -5.262378 -0.941240 0.156324 20 6 0 -4.740102 -0.422378 -2.148875 21 6 0 -3.247908 2.435187 1.424818 22 6 0 2.385730 -1.203377 2.393212 23 6 0 -5.644076 -0.769088 -1.162296 24 6 0 3.940026 -0.573322 0.493295 25 6 0 -2.930766 3.596645 -0.276180 26 6 0 5.115891 -0.571145 1.249841 27 6 0 4.002974 -0.207928 -0.854839 28 6 0 6.321956 -0.210306 0.681416 29 6 0 5.204947 0.153739 -1.433379 30 6 0 6.373596 0.155457 -0.667367 31 6 0 7.618508 0.527068 -1.258882 32 1 0 -1.530344 -1.997879 1.019784 33 1 0 -0.309773 1.097451 1.110567 34 1 0 -1.677486 0.381440 1.984426 35 1 0 -0.088053 -2.064667 -1.668702 36 1 0 -1.750481 -2.615739 -1.401880 37 1 0 -0.402024 -3.464973 -0.634779 38 1 0 -1.000100 1.231841 -1.316863 39 1 0 -2.680052 0.024140 -2.544455 40 1 0 -5.973704 -1.208728 0.922043 41 1 0 -5.077587 -0.298372 -3.166823 42 1 0 -3.619581 1.987779 2.331485 43 1 0 3.059518 -1.180717 3.232078 44 1 0 -3.047988 4.353584 -1.033148 45 1 0 5.093753 -0.861558 2.290893 46 1 0 3.092456 -0.211748 -1.435450 47 1 0 7.227151 -0.212585 1.271136 48 1 0 5.247008 0.436482 -2.475325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534386 4.239801 6.277420 0.000000 5 N 4.946642 3.356955 6.048021 2.974992 0.000000 6 N 2.557928 5.325645 8.661510 3.073112 4.828721 7 N 5.862505 4.479437 6.298294 2.843791 1.349808 8 N 7.011586 4.491308 5.888907 4.798323 2.184344 9 N 9.333275 12.789751 15.664029 9.440767 11.138193 10 C 3.794075 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130235 6.340578 2.383418 3.809134 12 C 3.550799 2.878358 6.364610 2.396790 1.444033 13 C 4.967955 2.362345 4.123208 2.410380 2.825448 14 C 3.952954 4.172333 6.371279 2.792280 4.991861 15 C 1.745330 4.152658 7.798571 2.983037 4.281204 16 C 5.202575 1.353659 3.579331 3.718341 3.279061 17 C 6.194447 3.607011 3.604234 2.740620 3.636987 18 C 2.535219 6.235065 9.913311 4.311662 5.633630 19 C 6.509653 2.335064 2.339067 4.848678 4.315566 20 C 7.344472 4.101569 2.349372 4.125495 4.596533 21 C 5.788294 3.378343 5.783912 4.210960 1.340288 22 C 1.712069 5.980092 10.094280 5.038309 5.775313 23 C 7.453292 3.585406 1.338214 4.976545 4.855808 24 C 3.974140 7.603859 11.055690 5.099747 6.617422 25 C 6.978968 4.982150 6.172241 4.057860 2.082776 26 C 4.700954 8.689039 12.358842 6.455217 7.721189 27 C 4.959416 8.021438 10.977107 4.825099 6.741514 28 C 6.071266 9.956272 13.448885 7.373217 8.757748 29 C 6.274977 9.377423 12.186063 5.991761 7.904515 30 C 6.752636 10.270804 13.375267 7.178694 8.844284 31 C 8.176437 11.657214 14.625891 8.403739 10.092619 32 H 2.792563 2.406221 6.044665 3.293906 4.038596 33 H 3.253373 3.868232 7.398989 2.520277 2.072736 34 H 3.180033 2.291220 6.433112 3.337616 2.055085 35 H 4.377378 4.998428 6.936527 2.492932 5.170399 36 H 4.823343 4.006365 5.443771 3.066992 5.113610 37 H 3.908453 4.700933 7.049419 3.819856 5.900684 38 H 5.137443 4.527598 6.320602 0.971576 2.519913 39 H 6.387581 4.477586 4.487982 2.324396 3.905705 40 H 6.925843 2.574771 2.601551 5.816208 4.980010 41 H 8.292879 5.180894 2.586985 4.748929 5.424796 42 H 5.645770 2.961084 5.841437 4.859883 2.124633 43 H 2.445003 6.781906 11.049839 6.068069 6.570670 44 H 7.934128 5.977117 6.585531 4.657651 3.120195 45 H 4.433387 8.663257 12.603474 6.945440 7.931059 46 H 4.880077 7.400415 10.050711 3.911941 6.109732 47 H 6.772714 10.812575 14.442372 8.405242 9.648422 48 H 7.094056 9.852379 12.296661 6.157970 8.238294 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000044 2.252669 0.000000 9 N 7.584626 10.834661 12.915962 0.000000 10 C 3.194204 2.957280 4.400521 10.307634 0.000000 11 C 2.476814 4.454005 5.823766 9.998488 1.554026 12 C 3.547391 2.418460 3.593634 10.365591 1.543370 13 C 4.628592 3.288597 4.147163 11.729971 1.526363 14 C 2.979506 5.373901 6.881714 10.002842 2.537747 15 C 1.293521 4.919939 6.446722 8.840629 2.524483 16 C 5.496474 4.074229 4.236195 12.846152 2.558863 17 C 5.429851 3.619108 4.531096 12.087797 2.539147 18 C 1.374995 6.038766 7.785607 6.845784 4.380053 19 C 6.819447 4.964578 4.700316 14.132026 3.846636 20 C 6.765005 4.586843 4.969399 13.434560 3.828263 21 C 6.053833 2.197193 1.319030 12.396209 3.519281 22 C 2.308006 6.442338 7.885296 7.758004 4.737201 23 C 7.341408 5.155256 5.028923 14.374544 4.311337 24 C 2.445362 6.791873 8.700599 5.379525 5.486821 25 C 6.483723 1.320611 1.351415 11.976900 4.057461 26 C 3.731032 7.945978 9.762491 4.820351 6.766373 27 C 2.813731 6.650145 8.743782 4.823100 5.550207 28 C 4.860382 8.826943 10.732090 3.501496 7.862265 29 C 4.194769 7.676636 9.811293 3.503989 6.839491 30 C 5.050893 8.710802 10.759142 2.586586 7.899086 31 C 6.443940 9.855404 11.928168 1.159075 9.216230 32 H 3.318409 4.922217 5.907714 10.900657 2.133957 33 H 2.977109 2.711330 4.198531 9.386374 2.147920 34 H 3.942455 3.294436 3.912066 10.968067 2.193712 35 H 2.716932 5.306389 7.078384 9.185673 2.804512 36 H 4.009534 5.447971 6.769338 10.941967 2.747256 37 H 3.226821 6.382288 7.832660 10.061124 3.485011 38 H 3.768411 2.024623 4.126313 9.647532 1.926690 39 H 5.185097 3.571820 4.909223 11.367033 2.702149 40 H 7.561202 5.763761 5.176215 14.982993 4.705575 41 H 7.497357 5.199543 5.614917 13.827609 4.698394 42 H 6.355813 3.221360 2.146397 12.959699 3.911467 43 H 3.346880 7.271255 8.608508 7.731105 5.745608 44 H 7.216737 2.096394 2.142592 12.218552 4.891954 45 H 4.091824 8.317195 9.969903 5.620910 7.052508 46 H 2.428337 5.933320 8.087922 5.642346 4.774973 47 H 5.825003 9.759162 11.597106 3.479685 8.836935 48 H 4.821953 7.846496 10.046314 3.484270 7.171915 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887797 3.062890 0.000000 15 C 1.499615 2.866091 3.844310 2.480135 0.000000 16 C 3.170365 3.063835 1.389456 3.861837 4.479009 17 C 3.530649 3.653558 1.392063 3.568375 4.867125 18 C 3.658290 4.371309 5.852670 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872755 5.810380 20 C 4.704766 4.808447 2.431124 4.633137 6.120545 21 C 4.792448 2.524494 3.429988 5.995712 5.366313 22 C 3.902431 4.459462 6.131049 4.767929 2.429741 23 C 5.047970 5.070701 2.785001 5.169987 6.492466 24 C 4.914443 5.501121 6.979104 5.285149 3.571651 25 C 5.581809 3.461678 4.002651 6.489715 6.150486 26 C 6.144774 6.621390 8.269691 6.568699 4.715924 27 C 5.179959 5.774555 6.983513 5.293257 4.100223 28 C 7.328221 7.754264 9.364838 7.626022 5.958054 29 C 6.537153 7.042493 8.246532 6.554589 5.481921 30 C 7.501971 7.943329 9.359965 7.624943 6.283417 31 C 8.873258 9.269045 10.655287 8.922748 7.692210 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614235 34 H 2.714521 1.085801 2.893621 4.194909 2.997297 35 H 2.149651 4.146339 3.530763 1.086864 2.710147 36 H 2.164139 4.222947 2.689162 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728848 38 H 3.215285 2.419916 2.688813 3.745826 3.730922 39 H 3.703444 3.899324 2.122760 3.538916 4.878436 40 H 5.158421 5.039433 3.415549 5.669559 6.460480 41 H 5.578550 5.723184 3.413903 5.318313 6.969984 42 H 4.941081 2.860608 3.749443 6.231326 5.502950 43 H 4.934725 5.316921 7.124215 5.813529 3.485995 44 H 6.437026 4.441219 4.786194 7.210399 7.006833 45 H 6.334584 6.779773 8.538676 6.892000 4.845433 46 H 4.519085 5.192098 6.137552 4.513517 3.686332 47 H 8.268454 8.647575 10.346995 8.606354 6.854276 48 H 6.995149 7.489848 8.494154 6.867099 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748060 1.387818 8.076424 2.419903 0.000000 21 C 3.400179 4.190255 6.804894 4.131273 4.812858 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870655 7.705519 1.466535 9.215919 9.074606 25 C 4.521417 4.155545 7.319567 5.120143 4.788865 26 C 9.080991 9.059644 2.503940 10.442280 10.426601 27 C 8.057443 7.472833 2.471646 9.349168 8.840922 28 C 10.267253 10.042525 3.769098 11.619241 11.420361 29 C 9.370681 8.632000 3.747966 10.643826 9.987385 30 C 10.402818 9.856768 4.259226 11.716531 11.226890 31 C 11.743514 11.068661 5.686717 13.041317 12.426938 32 H 2.760638 3.813391 4.307389 3.973679 4.777568 33 H 4.116421 4.455209 3.594580 5.440141 5.706282 34 H 2.947669 4.204136 4.614085 4.235904 5.206719 35 H 4.580982 3.791795 4.031487 5.600576 4.956737 36 H 3.415822 2.923451 5.315201 4.191106 3.782416 37 H 4.580934 4.559245 4.307638 5.533363 5.510789 38 H 3.956530 2.865151 4.874904 5.005954 4.173284 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334774 4.694795 7.032575 4.001157 5.209420 43 H 7.531522 8.246993 2.209022 8.875335 9.505988 44 H 5.390799 4.671947 8.060207 5.861189 5.188248 45 H 9.207643 9.455118 2.734136 10.574128 10.798571 46 H 7.291285 6.512866 2.653292 8.536343 7.867802 47 H 11.198419 11.070656 4.643283 12.560338 12.448118 48 H 9.705384 8.710546 4.612885 10.921121 10.029286 21 22 23 24 25 21 C 0.000000 22 C 6.776047 0.000000 23 C 4.764677 8.792499 0.000000 24 C 7.847628 2.534264 9.728017 0.000000 25 C 2.083977 7.644018 5.216021 8.073940 0.000000 26 C 8.889420 3.026680 11.028802 1.398222 9.189555 27 C 8.047247 3.762477 9.668247 1.398192 7.930093 28 C 9.956585 4.405713 12.120125 2.416766 10.051007 29 C 9.210052 4.942929 10.891575 2.416757 8.909688 30 C 10.106817 5.207365 12.063341 2.792941 9.928040 31 C 11.354390 6.611672 13.326120 4.220452 11.030649 32 H 4.771389 4.225302 4.816035 5.677280 5.910957 33 H 3.243598 3.768916 6.091360 4.607961 3.877969 34 H 2.645234 4.380465 5.192245 5.889948 4.125360 35 H 6.308981 4.833277 5.727510 4.808717 6.486185 36 H 5.978659 5.788413 4.315971 6.336010 6.422927 37 H 6.866795 4.696288 5.918207 5.337377 7.509299 38 H 3.743994 5.582006 5.059063 5.562386 3.225336 39 H 4.678753 7.179798 3.365265 7.308237 4.239189 40 H 4.578303 8.487903 2.155553 9.943320 5.812643 41 H 5.648295 9.350622 2.135559 9.735985 5.304320 42 H 1.077201 6.800812 4.889315 8.190595 3.140515 43 H 7.491634 1.076197 9.758715 2.940265 8.427015 44 H 3.124390 8.493825 5.744399 8.685435 1.076893 45 H 9.011211 2.731428 11.279807 2.155349 9.531965 46 H 7.442285 4.017641 8.758552 2.137561 7.219901 47 H 10.805609 5.067552 13.111055 3.397110 10.958454 48 H 9.558741 5.880366 11.035993 3.397147 9.038742 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709833 3.711543 2.447351 2.448489 1.427512 32 H 6.801540 6.110299 8.060306 7.484092 8.363948 33 H 5.678155 4.915956 6.773051 6.146087 6.979672 34 H 6.899058 6.377806 8.126443 7.687726 8.479564 35 H 6.150572 4.565781 7.074597 5.743914 6.905399 36 H 7.639309 6.260915 8.677008 7.486587 8.615084 37 H 6.509487 5.482771 7.585323 6.720935 7.682292 38 H 6.873433 5.226582 7.725634 6.299087 7.480097 39 H 8.690672 6.897209 9.565425 7.963950 9.247121 40 H 11.112744 10.182977 12.338476 11.505067 12.523700 41 H 11.112530 9.370701 12.031886 10.437420 11.729571 42 H 9.166598 8.548517 10.314478 9.767814 10.593116 43 H 2.920533 4.305731 4.253360 5.305669 5.289059 44 H 9.803771 8.399717 10.562418 9.268755 10.321062 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294412 3.328529 0.000000 34 H 9.846612 2.571642 1.773962 0.000000 35 H 8.141015 3.051660 4.215743 4.674942 0.000000 36 H 9.883099 2.508918 4.709120 4.522773 1.771593 37 H 8.980803 2.482549 4.885740 4.825135 1.768737 38 H 8.647571 4.021465 2.527257 3.475708 3.438399 39 H 10.390668 4.256077 4.486580 4.652264 3.442168 40 H 13.875073 4.513951 6.118343 4.702635 6.487332 41 H 12.865163 5.744470 6.555642 6.209525 5.500874 42 H 11.887770 4.687317 3.638428 2.544113 6.700411 43 H 6.623417 5.160313 4.587263 5.141612 5.891198 44 H 11.334343 6.845354 4.764004 5.173197 7.096414 45 H 4.572043 6.840001 5.867622 6.891201 6.631515 46 H 4.589354 5.530708 4.446500 5.899133 3.688273 47 H 2.664815 8.941151 7.651614 8.952889 8.098461 48 H 2.666824 8.004649 6.646300 8.236566 5.947206 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920992 4.783618 0.000000 39 H 3.023002 4.583686 2.405777 0.000000 40 H 5.021545 6.209505 5.975434 4.938088 0.000000 41 H 4.422087 6.188659 4.731786 2.497905 4.283760 42 H 6.214815 6.991702 4.554511 5.339793 4.212610 43 H 6.831467 5.670333 6.556966 8.231809 9.323956 44 H 7.098659 8.263756 3.744278 4.600382 6.581938 45 H 7.972281 6.748400 7.384665 9.197668 11.157190 46 H 5.406879 4.841068 4.341317 5.882804 9.420563 47 H 9.670473 8.509692 8.744814 10.619202 13.242989 48 H 7.709292 7.107779 6.403202 7.938078 11.838632 41 42 43 44 45 41 H 0.000000 42 H 6.130552 0.000000 43 H 10.389271 7.447201 0.000000 44 H 5.505682 4.152652 9.280209 0.000000 45 H 11.556817 9.167473 2.264024 10.224232 0.000000 46 H 8.351932 8.004946 4.767159 7.662190 4.279378 47 H 13.080880 11.118343 4.706564 11.477722 2.452031 48 H 10.373786 10.204330 6.322570 9.286039 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890141 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341738325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943378790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3297 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003110 -0.000001830 2 9 0.000000135 -0.000003719 -0.000001403 3 9 0.000000288 -0.000000420 -0.000001976 4 8 -0.000000089 0.000001482 0.000000463 5 7 -0.000000835 -0.000002022 0.000002941 6 7 0.000000152 0.000000285 -0.000000962 7 7 -0.000000964 0.000000111 0.000003921 8 7 -0.000001156 -0.000002069 0.000004807 9 7 -0.000000266 0.000005430 0.000002223 10 6 0.000000078 -0.000000402 -0.000000167 11 6 0.000000542 -0.000000707 -0.000002104 12 6 -0.000000505 -0.000002105 0.000001072 13 6 0.000000071 -0.000000438 -0.000000659 14 6 0.000000919 0.000001109 -0.000003385 15 6 0.000000597 -0.000001263 -0.000002094 16 6 0.000000470 -0.000001965 -0.000001417 17 6 0.000000184 0.000001321 -0.000000557 18 6 0.000000324 -0.000000357 -0.000000874 19 6 -0.000000082 -0.000002139 -0.000001912 20 6 0.000000391 0.000001327 -0.000000979 21 6 -0.000001077 -0.000003337 0.000002927 22 6 0.000000097 -0.000002814 -0.000001428 23 6 0.000000619 -0.000000384 -0.000001244 24 6 -0.000000061 0.000000718 -0.000000337 25 6 -0.000001485 -0.000000986 0.000004535 26 6 0.000000037 0.000000112 -0.000000183 27 6 0.000000070 0.000002554 0.000000427 28 6 -0.000000145 0.000001260 0.000000588 29 6 0.000000011 0.000003835 0.000000881 30 6 -0.000000112 0.000003132 0.000001078 31 6 0.000000284 0.000004747 0.000001540 32 1 0.000000570 -0.000002001 -0.000002759 33 1 -0.000000523 -0.000001678 0.000001655 34 1 -0.000000360 -0.000003363 0.000000595 35 1 0.000000865 0.000002310 -0.000002751 36 1 0.000001019 0.000001342 -0.000003711 37 1 0.000001267 0.000000742 -0.000004757 38 1 -0.000000236 0.000001472 0.000001801 39 1 0.000000203 0.000002596 -0.000000084 40 1 0.000000377 -0.000003447 -0.000002092 41 1 0.000000380 0.000002632 -0.000000751 42 1 -0.000001005 -0.000004662 0.000002586 43 1 0.000000067 -0.000003471 -0.000001179 44 1 -0.000001545 0.000000403 0.000006012 45 1 0.000000051 -0.000001353 -0.000000489 46 1 0.000000198 0.000003124 0.000000148 47 1 -0.000000062 0.000000818 0.000000623 48 1 0.000000060 0.000005352 0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006012 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000066 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -6.32D-11 DEPred=-4.54D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.02727305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54159 0.45841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 -0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 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-3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.806484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605477 2 9 0 -3.552194 -0.914082 1.745985 3 9 0 -6.931272 -0.946164 -1.482589 4 8 0 -0.781811 0.289169 -1.229427 5 7 0 -2.155326 1.985559 0.792030 6 7 0 1.555546 -1.055265 0.244781 7 7 0 -1.943813 2.720316 -0.320344 8 7 0 -3.759609 3.467977 0.783470 9 7 0 8.629797 0.828575 -1.738318 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269908 12 6 0 -1.356862 0.807935 1.038788 13 6 0 -2.968061 -0.400397 -0.484618 14 6 0 -0.773308 -2.487952 -0.938978 15 6 0 0.484339 -1.383574 0.891253 16 6 0 -3.928508 -0.752148 0.455808 17 6 0 -3.410411 -0.241550 -1.794936 18 6 0 2.646539 -0.947035 1.074618 19 6 0 -5.262377 -0.941253 0.156313 20 6 0 -4.740099 -0.422364 -2.148879 21 6 0 -3.247933 2.435170 1.424826 22 6 0 2.385732 -1.203366 2.393209 23 6 0 -5.644073 -0.769088 -1.162305 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930778 3.596649 -0.276155 26 6 0 5.115887 -0.571097 1.249850 27 6 0 4.002990 -0.207983 -0.854858 28 6 0 6.321954 -0.210268 0.681423 29 6 0 5.204965 0.153673 -1.433400 30 6 0 6.373606 0.155438 -0.667375 31 6 0 7.618520 0.527038 -1.258893 32 1 0 -1.530339 -1.997880 1.019780 33 1 0 -0.309785 1.097454 1.110587 34 1 0 -1.677500 0.381431 1.984435 35 1 0 -0.088053 -2.064644 -1.668711 36 1 0 -1.750478 -2.615726 -1.401887 37 1 0 -0.402015 -3.464958 -0.634796 38 1 0 -1.000098 1.231861 -1.316841 39 1 0 -2.680049 0.024167 -2.544449 40 1 0 -5.973703 -1.208753 0.922029 41 1 0 -5.077582 -0.298347 -3.166826 42 1 0 -3.619614 1.987749 2.331484 43 1 0 3.059520 -1.180708 3.232075 44 1 0 -3.047994 4.353597 -1.033115 45 1 0 5.093742 -0.861461 2.290916 46 1 0 3.092479 -0.211838 -1.435479 47 1 0 7.227142 -0.212509 1.271154 48 1 0 5.247034 0.436372 -2.475358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946629 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828733 7 N 5.862488 4.479448 6.298304 2.843793 1.349808 8 N 7.011576 4.491314 5.888897 4.798318 2.184344 9 N 9.333277 12.789766 15.664034 9.440779 11.138230 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550787 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172326 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235071 9.913313 4.311660 5.633638 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788286 3.378344 5.783898 4.210955 1.340288 22 C 1.712068 5.980095 10.094281 5.038302 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603867 11.055692 5.099749 6.617439 25 C 6.978954 4.982159 6.172244 4.057858 2.082776 26 C 4.700954 8.689040 12.358840 6.455209 7.721181 27 C 4.959418 8.021456 10.977114 4.825120 6.741567 28 C 6.071266 9.956276 13.448884 7.373213 8.757749 29 C 6.274979 9.377442 12.186070 5.991782 7.904570 30 C 6.752637 10.270817 13.375271 7.178703 8.844314 31 C 8.176438 11.657228 14.625895 8.403750 10.092653 32 H 2.792564 2.406219 6.044669 3.293906 4.038597 33 H 3.253355 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936518 2.492931 5.170397 36 H 4.823347 4.006354 5.443765 3.066997 5.113608 37 H 3.908464 4.700927 7.049416 3.819856 5.900684 38 H 5.137426 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925844 2.574771 2.601552 5.816208 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645767 2.961077 5.841410 4.859876 2.124633 43 H 2.445002 6.781910 11.049841 6.068061 6.570668 44 H 7.934113 5.977128 6.585540 4.657650 3.120195 45 H 4.433386 8.663251 12.603470 6.945422 7.931025 46 H 4.880080 7.400442 10.050723 3.911980 6.109812 47 H 6.772713 10.812574 14.442370 8.405232 9.648408 48 H 7.094058 9.852404 12.296671 6.158002 8.238370 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834693 12.916007 0.000000 10 C 3.194209 2.957284 4.400518 10.307648 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547405 2.418461 3.593634 10.365622 1.543370 13 C 4.628595 3.288605 4.147158 11.729981 1.526363 14 C 2.979503 5.373904 6.881709 10.002834 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524482 16 C 5.496477 4.074240 4.236194 12.846163 2.558862 17 C 5.429853 3.619113 4.531083 12.087803 2.539147 18 C 1.374995 6.038768 7.785617 6.845785 4.380056 19 C 6.819450 4.964590 4.700314 14.132035 3.846636 20 C 6.765006 4.586849 4.969384 13.434565 3.828263 21 C 6.053846 2.197193 1.319030 12.396253 3.519276 22 C 2.308005 6.442329 7.885298 7.758006 4.737198 23 C 7.341410 5.155265 5.028913 14.374550 4.311337 24 C 2.445362 6.791883 8.700618 5.379526 5.486826 25 C 6.483732 1.320611 1.351415 11.976938 4.057462 26 C 3.731034 7.945960 9.762482 4.820352 6.766369 27 C 2.813730 6.650196 8.743841 4.823101 5.550228 28 C 4.860383 8.826934 10.732093 3.501497 7.862266 29 C 4.194768 7.676690 9.811356 3.503989 6.839512 30 C 5.050894 8.710826 10.759178 2.586587 7.899097 31 C 6.443941 9.855433 11.928210 1.159075 9.216242 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977126 2.711327 4.198532 9.386410 2.147920 34 H 3.942471 3.294437 3.912066 10.968099 2.193712 35 H 2.716931 5.306390 7.078377 9.185667 2.804510 36 H 4.009532 5.447977 6.769331 10.941961 2.747256 37 H 3.226813 6.382291 7.832657 10.061104 3.485010 38 H 3.768411 2.024624 4.126309 9.647547 1.926691 39 H 5.185098 3.571821 4.909208 11.367038 2.702149 40 H 7.561204 5.763773 5.176216 14.983002 4.705574 41 H 7.497357 5.199547 5.614899 13.827611 4.698394 42 H 6.355828 3.221359 2.146397 12.959747 3.911459 43 H 3.346880 7.271245 8.608510 7.731107 5.745605 44 H 7.216743 2.096394 2.142592 12.218589 4.891956 45 H 4.091828 8.317150 9.969867 5.620910 7.052496 46 H 2.428334 5.933405 8.088009 5.642346 4.775007 47 H 5.825005 9.759137 11.597091 3.479686 8.836930 48 H 4.821952 7.846577 10.046402 3.484270 7.171943 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459462 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979108 5.285146 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621387 8.269688 6.568708 4.715925 27 C 5.179959 5.774600 6.983528 5.293237 4.100222 28 C 7.328223 7.754268 9.364838 7.626027 5.958055 29 C 6.537152 7.042538 8.246547 6.554570 5.481920 30 C 7.501972 7.943355 9.359973 7.624937 6.283418 31 C 8.873259 9.269074 10.655297 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669551 6.460481 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749426 6.231315 5.502955 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006832 45 H 6.334588 6.779749 8.538667 6.892021 4.845436 46 H 4.519083 5.192164 6.137576 4.513482 3.686331 47 H 8.268456 8.647568 10.346991 8.606366 6.854277 48 H 6.995147 7.489908 8.494175 6.867070 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190239 6.804907 4.131265 4.812840 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074607 25 C 4.521424 4.155541 7.319571 5.120151 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057458 7.472843 2.471646 9.349181 8.840930 28 C 10.267254 10.042523 3.769098 11.619243 11.420359 29 C 9.370697 8.632011 3.747967 10.643839 9.987393 30 C 10.402827 9.856773 4.259227 11.716539 11.226893 31 C 11.743525 11.068667 5.686718 13.041327 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947667 4.204133 4.614098 4.235902 5.206715 35 H 4.580974 3.791789 4.031488 5.600567 4.956730 36 H 3.415812 2.923453 5.315201 4.191096 3.782416 37 H 4.580930 4.559247 4.307634 5.533359 5.510789 38 H 3.956535 2.865157 4.874898 5.005960 4.173290 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694772 7.032592 4.001136 5.209393 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390810 4.671948 8.060208 5.861200 5.188251 45 H 9.207636 9.455109 2.734137 10.574123 10.798564 46 H 7.291307 6.512885 2.653293 8.536361 7.867816 47 H 11.198417 11.070650 4.643283 12.560336 12.448113 48 H 9.705405 8.710563 4.612886 10.921138 10.029299 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764663 8.792499 0.000000 24 C 7.847650 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216023 8.073953 0.000000 26 C 8.889418 3.026679 11.028800 1.398222 9.189538 27 C 8.047304 3.762479 9.668257 1.398191 7.930149 28 C 9.956592 4.405713 12.120124 2.416766 10.051001 29 C 9.210112 4.942931 10.891584 2.416757 8.909748 30 C 10.106854 5.207367 12.063346 2.792941 9.928068 31 C 11.354431 6.611673 13.326126 4.220453 11.030683 32 H 4.771386 4.225301 4.816039 5.677280 5.910959 33 H 3.243600 3.768912 6.091358 4.607980 3.877968 34 H 2.645235 4.380471 5.192242 5.889968 4.125361 35 H 6.308973 4.833281 5.727501 4.808716 6.486181 36 H 5.978648 5.788415 4.315965 6.336008 6.422927 37 H 6.866791 4.696291 5.918205 5.337368 7.509299 38 H 3.743990 5.581993 5.059069 5.562386 3.225334 39 H 4.678737 7.179795 3.365265 7.308237 4.239181 40 H 4.578297 8.487906 2.155553 9.943325 5.812652 41 H 5.648275 9.350621 2.135559 9.735985 5.304314 42 H 1.077201 6.800824 4.889289 8.190621 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427009 44 H 3.124390 8.493816 5.744408 8.685444 1.076893 45 H 9.011183 2.731425 11.279802 2.155349 9.531920 46 H 7.442367 4.017645 8.758566 2.137561 7.219988 47 H 10.805601 5.067550 13.111052 3.397110 10.958430 48 H 9.558823 5.880369 11.036007 3.397147 9.038830 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678149 4.916012 6.773055 6.146142 6.979703 34 H 6.899060 6.377849 8.126451 7.687769 8.479592 35 H 6.150583 4.565762 7.074605 5.743896 6.905395 36 H 7.639318 6.260899 8.677014 7.486571 8.615079 37 H 6.509498 5.482735 7.585328 6.720899 7.682276 38 H 6.873415 5.226611 7.725622 6.299117 7.480107 39 H 8.690666 6.897219 9.565421 7.963960 9.247125 40 H 11.112744 10.182989 12.338478 11.505080 12.523708 41 H 11.112526 9.370707 12.031883 10.437426 11.729573 42 H 9.166603 8.548574 10.314493 9.767875 10.593157 43 H 2.920529 4.305735 4.253359 5.305673 5.289061 44 H 9.803750 8.399772 10.562407 9.268815 10.321088 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294446 3.328527 0.000000 34 H 9.846642 2.571641 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980786 2.482550 4.885742 4.825137 1.768737 38 H 8.647584 4.021465 2.527253 3.475706 3.438399 39 H 10.390672 4.256083 4.486579 4.652262 3.442165 40 H 13.875083 4.513952 6.118342 4.702633 6.487323 41 H 12.865165 5.744477 6.555640 6.209521 5.500869 42 H 11.887815 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587259 5.141618 5.891202 44 H 11.334375 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867591 6.891184 6.631537 46 H 4.589354 5.530704 4.446583 5.899193 3.688234 47 H 2.664816 8.941153 7.651605 8.952887 8.098475 48 H 2.666825 8.004645 6.646372 8.236622 5.947177 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583690 2.405781 0.000000 40 H 5.021532 6.209499 5.975440 4.938088 0.000000 41 H 4.422090 6.188661 4.731792 2.497905 4.283760 42 H 6.214798 6.991694 4.554505 5.339772 4.212591 43 H 6.831468 5.670337 6.556952 8.231805 9.323959 44 H 7.098662 8.263757 3.744278 4.600378 6.581952 45 H 7.972301 6.748432 7.384632 9.197658 11.157186 46 H 5.406851 4.841009 4.341374 5.882822 9.420580 47 H 9.670484 8.509707 8.744793 10.619195 13.242987 48 H 7.709268 7.107728 6.403250 7.938094 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389269 7.447215 0.000000 44 H 5.505682 4.152652 9.280200 0.000000 45 H 11.556810 9.167454 2.264014 10.224181 0.000000 46 H 8.351942 8.005023 4.767165 7.662278 4.279378 47 H 13.080874 11.118343 4.706560 11.477692 2.452030 48 H 10.373796 10.204408 6.322575 9.286130 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337367278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939007703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003420 -0.000001993 2 9 0.000000079 -0.000003703 -0.000001625 3 9 0.000000408 -0.000000408 -0.000001911 4 8 -0.000000011 0.000001431 0.000000466 5 7 -0.000000957 -0.000001944 0.000003005 6 7 0.000000237 0.000000197 -0.000001119 7 7 -0.000000867 -0.000000366 0.000003729 8 7 -0.000001237 -0.000002554 0.000004693 9 7 -0.000000138 0.000005550 0.000002197 10 6 0.000000010 -0.000000381 -0.000000264 11 6 0.000000485 -0.000000709 -0.000002059 12 6 -0.000000474 -0.000001925 0.000001117 13 6 0.000000055 -0.000000432 -0.000000571 14 6 0.000000940 0.000001026 -0.000003405 15 6 0.000000439 -0.000001043 -0.000001815 16 6 0.000000199 -0.000002055 -0.000001302 17 6 0.000000315 0.000001299 -0.000000480 18 6 0.000000152 -0.000000569 -0.000000957 19 6 0.000000379 -0.000002083 -0.000001691 20 6 0.000000298 0.000001322 -0.000001003 21 6 -0.000000998 -0.000003138 0.000003088 22 6 0.000000131 -0.000002510 -0.000001261 23 6 0.000000338 -0.000000421 -0.000001348 24 6 0.000000074 0.000000715 -0.000000278 25 6 -0.000001539 -0.000000472 0.000004926 26 6 0.000000178 0.000000085 -0.000000104 27 6 0.000000193 0.000002679 0.000000171 28 6 0.000000010 0.000001357 0.000000282 29 6 0.000000234 0.000003896 0.000001028 30 6 0.000000018 0.000003234 0.000001000 31 6 -0.000000399 0.000004398 0.000001811 32 1 0.000000592 -0.000001968 -0.000002833 33 1 -0.000000533 -0.000001665 0.000001661 34 1 -0.000000362 -0.000003369 0.000000494 35 1 0.000000877 0.000002310 -0.000002761 36 1 0.000001044 0.000001341 -0.000003696 37 1 0.000001262 0.000000755 -0.000004755 38 1 -0.000000333 0.000001505 0.000001770 39 1 0.000000237 0.000002615 -0.000000124 40 1 0.000000320 -0.000003425 -0.000002176 41 1 0.000000377 0.000002626 -0.000000825 42 1 -0.000000942 -0.000004535 0.000002499 43 1 0.000000083 -0.000003444 -0.000001150 44 1 -0.000001478 0.000000358 0.000005934 45 1 0.000000022 -0.000001417 -0.000000505 46 1 0.000000169 0.000003132 0.000000188 47 1 -0.000000149 0.000000777 0.000000592 48 1 0.000000023 0.000005351 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000049 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.82D-11 DEPred=-2.81D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.60194872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.437207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597351 2.605478 2 9 0 -3.552189 -0.914051 1.745995 3 9 0 -6.931279 -0.946159 -1.482566 4 8 0 -0.781811 0.289144 -1.229444 5 7 0 -2.155307 1.985561 0.792006 6 7 0 1.555540 -1.055270 0.244785 7 7 0 -1.943803 2.720302 -0.320380 8 7 0 -3.759578 3.467992 0.783450 9 7 0 8.629779 0.828630 -1.738299 10 6 0 -1.498916 -0.196733 -0.124179 11 6 0 -0.868849 -1.561543 0.269911 12 6 0 -1.356847 0.807935 1.038769 13 6 0 -2.968061 -0.400402 -0.484618 14 6 0 -0.773315 -2.487972 -0.938967 15 6 0 0.484335 -1.383585 0.891256 16 6 0 -3.928507 -0.752133 0.455817 17 6 0 -3.410414 -0.241572 -1.794937 18 6 0 2.646535 -0.947046 1.074621 19 6 0 -5.262378 -0.941234 0.156330 20 6 0 -4.740105 -0.422383 -2.148872 21 6 0 -3.247900 2.435190 1.424812 22 6 0 2.385729 -1.203385 2.393212 23 6 0 -5.644078 -0.769086 -1.162290 24 6 0 3.940024 -0.573323 0.493296 25 6 0 -2.930760 3.596645 -0.276188 26 6 0 5.115891 -0.571156 1.249839 27 6 0 4.002970 -0.207914 -0.854834 28 6 0 6.321955 -0.210313 0.681416 29 6 0 5.204943 0.153757 -1.433372 30 6 0 6.373593 0.155465 -0.667363 31 6 0 7.618504 0.527080 -1.258877 32 1 0 -1.530346 -1.997880 1.019785 33 1 0 -0.309767 1.097449 1.110558 34 1 0 -1.677479 0.381442 1.984423 35 1 0 -0.088055 -2.064674 -1.668702 36 1 0 -1.750484 -2.615744 -1.401878 37 1 0 -0.402028 -3.464978 -0.634777 38 1 0 -1.000099 1.231835 -1.316870 39 1 0 -2.680054 0.024130 -2.544457 40 1 0 -5.973703 -1.208717 0.922051 41 1 0 -5.077591 -0.298380 -3.166821 42 1 0 -3.619572 1.987783 2.331481 43 1 0 3.059517 -1.180727 3.232077 44 1 0 -3.047981 4.353584 -1.033157 45 1 0 5.093755 -0.861580 2.290889 46 1 0 3.092451 -0.211727 -1.435443 47 1 0 7.227151 -0.212600 1.271134 48 1 0 5.247001 0.436511 -2.475316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710919 4.673637 0.000000 4 O 4.534390 4.239800 6.277420 0.000000 5 N 4.946646 3.356952 6.048022 2.974993 0.000000 6 N 2.557928 5.325643 8.661510 3.073111 4.828715 7 N 5.862510 4.479435 6.298295 2.843792 1.349808 8 N 7.011588 4.491303 5.888909 4.798324 2.184344 9 N 9.333275 12.789745 15.664029 9.440763 11.138178 10 C 3.794077 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130236 6.340578 2.383418 3.809134 12 C 3.550802 2.878356 6.364611 2.396790 1.444033 13 C 4.967955 2.362345 4.123208 2.410380 2.825449 14 C 3.952952 4.172336 6.371280 2.792279 4.991861 15 C 1.745330 4.152657 7.798570 2.983038 4.281203 16 C 5.202574 1.353659 3.579331 3.718341 3.279059 17 C 6.194447 3.607011 3.604234 2.740620 3.636989 18 C 2.535219 6.235062 9.913310 4.311663 5.633626 19 C 6.509651 2.335064 2.339067 4.848678 4.315565 20 C 7.344471 4.101569 2.349372 4.125495 4.596535 21 C 5.788296 3.378338 5.783913 4.210961 1.340288 22 C 1.712069 5.980090 10.094278 5.038312 5.775314 23 C 7.453290 3.585406 1.338215 4.976545 4.855809 24 C 3.974140 7.603855 11.055690 5.099746 6.617415 25 C 6.978972 4.982146 6.172242 4.057862 2.082776 26 C 4.700954 8.689036 12.358842 6.455219 7.721187 27 C 4.959416 8.021432 10.977106 4.825094 6.741498 28 C 6.071266 9.956269 13.448885 7.373217 8.757743 29 C 6.274977 9.377416 12.186062 5.991756 7.904498 30 C 6.752636 10.270799 13.375266 7.178692 8.844272 31 C 8.176436 11.657208 14.625890 8.403736 10.092605 32 H 2.792562 2.406223 6.044663 3.293906 4.038597 33 H 3.253379 3.868231 7.398989 2.520276 2.072736 34 H 3.180034 2.291220 6.433113 3.337616 2.055085 35 H 4.377377 4.998430 6.936529 2.492931 5.170398 36 H 4.823341 4.006370 5.443773 3.066990 5.113610 37 H 3.908450 4.700937 7.049419 3.819855 5.900684 38 H 5.137447 4.527597 6.320602 0.971576 2.519914 39 H 6.387582 4.477586 4.487982 2.324396 3.905708 40 H 6.925841 2.574771 2.601551 5.816207 4.980008 41 H 8.292878 5.180893 2.586985 4.748930 5.424798 42 H 5.645771 2.961077 5.841436 4.859882 2.124632 43 H 2.445003 6.781903 11.049837 6.068072 6.570671 44 H 7.934133 5.977113 6.585533 4.657653 3.120195 45 H 4.433387 8.663256 12.603474 6.945444 7.931063 46 H 4.880076 7.400408 10.050710 3.911932 6.109711 47 H 6.772714 10.812571 14.442372 8.405244 9.648419 48 H 7.094055 9.852371 12.296660 6.157962 8.238271 6 7 8 9 10 6 N 0.000000 7 N 5.178780 0.000000 8 N 7.000039 2.252669 0.000000 9 N 7.584626 10.834646 12.915944 0.000000 10 C 3.194202 2.957281 4.400521 10.307629 0.000000 11 C 2.476814 4.454006 5.823766 9.998488 1.554026 12 C 3.547385 2.418460 3.593634 10.365579 1.543370 13 C 4.628591 3.288598 4.147164 11.729967 1.526363 14 C 2.979508 5.373902 6.881715 10.002847 2.537746 15 C 1.293521 4.919940 6.446721 8.840629 2.524483 16 C 5.496472 4.074228 4.236193 12.846148 2.558862 17 C 5.429851 3.619111 4.531099 12.087795 2.539147 18 C 1.374995 6.038764 7.785603 6.845784 4.380052 19 C 6.819446 4.964578 4.700315 14.132022 3.846636 20 C 6.765005 4.586845 4.969402 13.434560 3.828263 21 C 6.053827 2.197193 1.319030 12.396192 3.519281 22 C 2.308006 6.442341 7.885296 7.758004 4.737201 23 C 7.341407 5.155257 5.028924 14.374542 4.311337 24 C 2.445362 6.791867 8.700591 5.379524 5.486818 25 C 6.483719 1.320611 1.351415 11.976883 4.057462 26 C 3.731032 7.945978 9.762488 4.820351 6.766372 27 C 2.813732 6.650129 8.743764 4.823100 5.550202 28 C 4.860381 8.826939 10.732084 3.501496 7.862264 29 C 4.194770 7.676619 9.811273 3.503989 6.839485 30 C 5.050894 8.710791 10.759129 2.586586 7.899082 31 C 6.443940 9.855391 11.928152 1.159075 9.216225 32 H 3.318409 4.922218 5.907714 10.900657 2.133957 33 H 2.977102 2.711330 4.198531 9.386359 2.147920 34 H 3.942448 3.294436 3.912066 10.968054 2.193712 35 H 2.716935 5.306390 7.078384 9.185678 2.804511 36 H 4.009535 5.447972 6.769339 10.941972 2.747256 37 H 3.226825 6.382289 7.832661 10.061132 3.485011 38 H 3.768409 2.024625 4.126314 9.647524 1.926690 39 H 5.185097 3.571824 4.909228 11.367033 2.702149 40 H 7.561200 5.763760 5.176212 14.982988 4.705574 41 H 7.497357 5.199547 5.614922 13.827610 4.698394 42 H 6.355806 3.221359 2.146397 12.959682 3.911465 43 H 3.346880 7.271259 8.608509 7.731104 5.745609 44 H 7.216734 2.096394 2.142592 12.218535 4.891955 45 H 4.091824 8.317201 9.969908 5.620910 7.052510 46 H 2.428338 5.933297 8.087899 5.642346 4.774965 47 H 5.825003 9.759162 11.597103 3.479685 8.836934 48 H 4.821954 7.846472 10.046288 3.484269 7.171907 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866090 3.844310 2.480136 0.000000 16 C 3.170365 3.063835 1.389456 3.861840 4.479008 17 C 3.530648 3.653559 1.392063 3.568374 4.867124 18 C 3.658290 4.371305 5.852669 4.257272 2.213436 19 C 4.438556 4.369378 2.442785 4.872758 5.810379 20 C 4.704766 4.808448 2.431124 4.633137 6.120544 21 C 4.792447 2.524494 3.429988 5.995711 5.366312 22 C 3.902430 4.459462 6.131049 4.767928 2.429741 23 C 5.047969 5.070701 2.785001 5.169988 6.492465 24 C 4.914442 5.501114 6.979102 5.285151 3.571651 25 C 5.581810 3.461678 4.002652 6.489716 6.150487 26 C 6.144773 6.621388 8.269691 6.568699 4.715923 27 C 5.179960 5.774541 6.983509 5.293264 4.100223 28 C 7.328221 7.754258 9.364837 7.626023 5.958054 29 C 6.537153 7.042479 8.246528 6.554596 5.481921 30 C 7.501971 7.943318 9.359962 7.624947 6.283417 31 C 8.873258 9.269033 10.655284 8.922752 7.692210 32 H 1.090999 2.811239 2.623393 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614235 34 H 2.714521 1.085801 2.893622 4.194909 2.997294 35 H 2.149651 4.146338 3.530764 1.086864 2.710147 36 H 2.164139 4.222948 2.689163 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728848 38 H 3.215285 2.419916 2.688814 3.745825 3.730923 39 H 3.703443 3.899325 2.122760 3.538913 4.878436 40 H 5.158421 5.039432 3.415549 5.669561 6.460479 41 H 5.578549 5.723185 3.413903 5.318312 6.969984 42 H 4.941079 2.860607 3.749442 6.231325 5.502947 43 H 4.934725 5.316921 7.124215 5.813528 3.485995 44 H 6.437027 4.441220 4.786195 7.210400 7.006834 45 H 6.334583 6.779775 8.538677 6.891997 4.845432 46 H 4.519086 5.192079 6.137547 4.513527 3.686333 47 H 8.268453 8.647572 10.346995 8.606354 6.854275 48 H 6.995150 7.489830 8.494149 6.867108 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739339 0.000000 19 C 1.380095 2.779701 7.962047 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400177 4.190257 6.804889 4.131272 4.812859 22 C 6.620174 7.215328 1.368360 7.972823 8.486342 23 C 2.358334 2.380707 8.588929 1.383506 1.382286 24 C 7.870652 7.705519 1.466535 9.215916 9.074606 25 C 4.521415 4.155548 7.319565 5.120142 4.788868 26 C 9.080989 9.059645 2.503940 10.442279 10.426602 27 C 8.057439 7.472831 2.471646 9.349165 8.840922 28 C 10.267251 10.042525 3.769098 11.619240 11.420362 29 C 9.370677 8.631998 3.747966 10.643822 9.987384 30 C 10.402814 9.856768 4.259226 11.716529 11.226890 31 C 11.743510 11.068660 5.686717 13.041314 12.426938 32 H 2.760638 3.813389 4.307388 3.973678 4.777565 33 H 4.116421 4.455209 3.594576 5.440141 5.706283 34 H 2.947669 4.204137 4.614078 4.235906 5.206720 35 H 4.580984 3.791795 4.031488 5.600578 4.956738 36 H 3.415825 2.923449 5.315202 4.191109 3.782415 37 H 4.580936 4.559244 4.307640 5.533365 5.510788 38 H 3.956529 2.865152 4.874904 5.005953 4.173285 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146781 3.858477 8.625558 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389799 1.079580 42 H 3.334771 4.694795 7.032568 4.001154 5.209420 43 H 7.531521 8.246994 2.209022 8.875332 9.505988 44 H 5.390798 4.671951 8.060206 5.861188 5.188252 45 H 9.207643 9.455119 2.734136 10.574128 10.798573 46 H 7.291280 6.512863 2.653292 8.536339 7.867801 47 H 11.198418 11.070657 4.643283 12.560336 12.448119 48 H 9.705379 8.710543 4.612885 10.921117 10.029285 21 22 23 24 25 21 C 0.000000 22 C 6.776047 0.000000 23 C 4.764677 8.792497 0.000000 24 C 7.847619 2.534264 9.728016 0.000000 25 C 2.083976 7.644020 5.216021 8.073934 0.000000 26 C 8.889417 3.026681 11.028802 1.398222 9.189555 27 C 8.047230 3.762477 9.668246 1.398192 7.930077 28 C 9.956578 4.405713 12.120124 2.416766 10.051003 29 C 9.210033 4.942929 10.891573 2.416757 8.909670 30 C 10.106804 5.207365 12.063340 2.792941 9.928027 31 C 11.354374 6.611671 13.326119 4.220451 11.030634 32 H 4.771388 4.225301 4.816033 5.677280 5.910957 33 H 3.243598 3.768918 6.091360 4.607952 3.877969 34 H 2.645234 4.380462 5.192246 5.889939 4.125361 35 H 6.308980 4.833277 5.727511 4.808720 6.486186 36 H 5.978659 5.788413 4.315972 6.336013 6.422928 37 H 6.866795 4.696287 5.918208 5.337382 7.509300 38 H 3.743995 5.582010 5.059063 5.562383 3.225337 39 H 4.678756 7.179800 3.365265 7.308237 4.239194 40 H 4.578300 8.487901 2.155553 9.943317 5.812640 41 H 5.648297 9.350622 2.135559 9.735986 5.304324 42 H 1.077200 6.800810 4.889314 8.190586 3.140515 43 H 7.491634 1.076197 9.758713 2.940265 8.427018 44 H 3.124390 8.493828 5.744401 8.685430 1.076893 45 H 9.011215 2.731429 11.279807 2.155349 9.531972 46 H 7.442263 4.017641 8.758550 2.137561 7.219878 47 H 10.805606 5.067552 13.111055 3.397110 10.958454 48 H 9.558717 5.880365 11.035991 3.397147 9.038716 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709832 3.711543 2.447351 2.448489 1.427512 32 H 6.801539 6.110300 8.060306 7.484093 8.363948 33 H 5.678152 4.915938 6.773045 6.146069 6.979659 34 H 6.899053 6.377792 8.126435 7.687711 8.479552 35 H 6.150572 4.565789 7.074598 5.743922 6.905403 36 H 7.639309 6.260921 8.677009 7.486594 8.615088 37 H 6.509487 5.482783 7.585325 6.720947 7.682299 38 H 6.873434 5.226572 7.725633 6.299076 7.480091 39 H 8.690673 6.897208 9.565427 7.963949 9.247122 40 H 11.112742 10.182973 12.338474 11.505063 12.523696 41 H 11.112532 9.370702 12.031888 10.437421 11.729573 42 H 9.166593 8.548500 10.314471 9.767796 10.593102 43 H 2.920533 4.305730 4.253360 5.305669 5.289059 44 H 9.803772 8.399701 10.562415 9.268736 10.321050 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294398 3.328531 0.000000 34 H 9.846599 2.571643 1.773962 0.000000 35 H 8.141020 3.051659 4.215740 4.674941 0.000000 36 H 9.883103 2.508918 4.709119 4.522774 1.771593 37 H 8.980812 2.482549 4.885739 4.825135 1.768737 38 H 8.647564 4.021465 2.527256 3.475708 3.438398 39 H 10.390668 4.256075 4.486581 4.652266 3.442166 40 H 13.875069 4.513951 6.118342 4.702636 6.487335 41 H 12.865165 5.744468 6.555642 6.209527 5.500875 42 H 11.887754 4.687315 3.638428 2.544112 6.700410 43 H 6.623416 5.160313 4.587266 5.141610 5.891198 44 H 11.334328 6.845354 4.764004 5.173197 7.096416 45 H 4.572043 6.840000 5.867625 6.891200 6.631512 46 H 4.589354 5.530709 4.446476 5.899116 3.688285 47 H 2.664815 8.941151 7.651611 8.952883 8.098460 48 H 2.666824 8.004651 6.646278 8.236549 5.947216 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920990 4.783617 0.000000 39 H 3.022998 4.583683 2.405779 0.000000 40 H 5.021549 6.209508 5.975434 4.938088 0.000000 41 H 4.422085 6.188657 4.731788 2.497905 4.283760 42 H 6.214815 6.991701 4.554511 5.339794 4.212605 43 H 6.831466 5.670332 6.556970 8.231811 9.323952 44 H 7.098660 8.263757 3.744280 4.600388 6.581936 45 H 7.972279 6.748395 7.384671 9.197671 11.157188 46 H 5.406889 4.841084 4.341301 5.882802 9.420559 47 H 9.670472 8.509691 8.744815 10.619204 13.242986 48 H 7.709301 7.107794 6.403186 7.938076 11.838627 41 42 43 44 45 41 H 0.000000 42 H 6.130553 0.000000 43 H 10.389271 7.447199 0.000000 44 H 5.505688 4.152652 9.280213 0.000000 45 H 11.556819 9.167474 2.264026 10.224240 0.000000 46 H 8.351931 8.004925 4.767158 7.662167 4.279378 47 H 13.080882 11.118338 4.706564 11.477723 2.452031 48 H 10.373786 10.204306 6.322569 9.286012 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7344333934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945974388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000003225 -0.000001879 2 9 0.000000172 -0.000003760 -0.000001272 3 9 0.000000400 -0.000000408 -0.000001918 4 8 -0.000000115 0.000001504 0.000000474 5 7 -0.000000726 -0.000001859 0.000002619 6 7 0.000000207 0.000000259 -0.000001102 7 7 -0.000001074 0.000000114 0.000003826 8 7 -0.000001403 -0.000002131 0.000004752 9 7 -0.000000227 0.000005453 0.000002221 10 6 0.000000110 -0.000000335 -0.000000194 11 6 0.000000511 -0.000000693 -0.000002150 12 6 -0.000000468 -0.000002089 0.000001106 13 6 0.000000207 -0.000000380 -0.000000799 14 6 0.000000941 0.000001096 -0.000003421 15 6 0.000000464 -0.000001174 -0.000001974 16 6 0.000000370 -0.000001973 -0.000001409 17 6 0.000000085 0.000001312 -0.000000637 18 6 0.000000337 -0.000000437 -0.000000804 19 6 -0.000000105 -0.000002151 -0.000001907 20 6 0.000000427 0.000001319 -0.000000871 21 6 -0.000001164 -0.000003372 0.000003218 22 6 0.000000093 -0.000002691 -0.000001328 23 6 0.000000555 -0.000000365 -0.000001451 24 6 0.000000092 0.000000723 -0.000000263 25 6 -0.000001057 -0.000001091 0.000004608 26 6 -0.000000068 0.000000097 -0.000000150 27 6 0.000000007 0.000002529 0.000000432 28 6 -0.000000169 0.000001233 0.000000757 29 6 -0.000000087 0.000003841 0.000000785 30 6 -0.000000031 0.000003181 0.000001043 31 6 0.000000296 0.000004707 0.000001498 32 1 0.000000556 -0.000002015 -0.000002743 33 1 -0.000000560 -0.000001682 0.000001652 34 1 -0.000000372 -0.000003382 0.000000596 35 1 0.000000853 0.000002301 -0.000002734 36 1 0.000001030 0.000001342 -0.000003703 37 1 0.000001266 0.000000730 -0.000004748 38 1 -0.000000261 0.000001469 0.000001815 39 1 0.000000172 0.000002592 -0.000000031 40 1 0.000000334 -0.000003456 -0.000002078 41 1 0.000000397 0.000002627 -0.000000711 42 1 -0.000001054 -0.000004650 0.000002674 43 1 0.000000023 -0.000003465 -0.000001244 44 1 -0.000001546 0.000000396 0.000006002 45 1 0.000000053 -0.000001335 -0.000000552 46 1 0.000000196 0.000003111 0.000000145 47 1 -0.000000035 0.000000830 0.000000623 48 1 0.000000075 0.000005350 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006002 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000070 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.09D-11 DEPred=-1.44D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.01379394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32374 0.67626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 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0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 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0.00000 1.92765 A55 2.14044 0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 -0.00000 0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 -0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 -0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 -0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00001 0.00000 0.00001 -2.86812 D6 -0.79137 0.00000 0.00001 0.00000 0.00001 -0.79136 D7 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3.13116 -0.00000 -0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 -0.00000 0.00000 3.13926 D30 -0.90423 -0.00000 -0.00000 0.00000 -0.00000 -0.90424 D31 1.24493 -0.00000 -0.00000 0.00000 -0.00000 1.24492 D32 -2.98758 -0.00000 -0.00000 0.00000 -0.00000 -2.98758 D33 -2.96558 -0.00000 -0.00000 0.00000 -0.00000 -2.96559 D34 -0.81642 -0.00000 -0.00000 0.00000 -0.00000 -0.81643 D35 1.23425 -0.00000 -0.00000 0.00000 -0.00000 1.23425 D36 1.19047 0.00000 -0.00000 0.00000 -0.00000 1.19046 D37 -2.94356 0.00000 -0.00000 0.00000 -0.00000 -2.94356 D38 -0.89288 -0.00000 -0.00000 0.00000 -0.00000 -0.89289 D39 1.28856 -0.00000 -0.00000 0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 -0.00000 0.00000 -0.00000 -0.79373 D41 -2.89662 -0.00000 -0.00000 0.00000 -0.00000 -2.89662 D42 -2.94917 0.00000 -0.00000 0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 -0.00000 0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 -0.00000 0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 -0.00000 0.00000 -0.00000 -0.83502 D46 -2.91731 0.00000 -0.00000 0.00000 -0.00000 -2.91731 D47 1.26298 -0.00000 -0.00000 0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 -0.00000 0.00000 -0.00000 -3.03220 D49 0.11199 -0.00000 -0.00000 0.00000 -0.00000 0.11199 D50 1.19255 -0.00000 -0.00000 0.00000 -0.00000 1.19255 D51 -1.94645 -0.00000 -0.00000 0.00000 -0.00000 -1.94645 D52 -0.92810 -0.00000 -0.00000 0.00000 -0.00000 -0.92810 D53 2.21609 -0.00000 -0.00000 0.00000 -0.00000 2.21609 D54 1.12870 -0.00000 -0.00000 -0.00000 -0.00000 1.12870 D55 -0.96955 -0.00000 -0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 -0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03453 0.00000 -0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 -0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00148 D79 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 -0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D86 -3.13535 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D87 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13943 D88 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 D89 -3.03072 -0.00000 -0.00003 0.00000 -0.00003 -3.03075 D90 0.11127 -0.00000 -0.00003 0.00000 -0.00003 0.11123 D91 0.11738 -0.00000 -0.00004 -0.00000 -0.00004 0.11734 D92 -3.02383 -0.00000 -0.00004 -0.00000 -0.00004 -3.02386 D93 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 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-0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13695 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.250600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597336 2.605477 2 9 0 -3.552191 -0.914070 1.745989 3 9 0 -6.931275 -0.946162 -1.482579 4 8 0 -0.781811 0.289159 -1.229434 5 7 0 -2.155319 1.985559 0.792021 6 7 0 1.555544 -1.055267 0.244782 7 7 0 -1.943808 2.720312 -0.320357 8 7 0 -3.759597 3.467982 0.783462 9 7 0 8.629790 0.828596 -1.738311 10 6 0 -1.498918 -0.196727 -0.124174 11 6 0 -0.868847 -1.561537 0.269909 12 6 0 -1.356856 0.807935 1.038781 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773311 -2.487960 -0.938975 15 6 0 0.484337 -1.383578 0.891254 16 6 0 -3.928508 -0.752142 0.455812 17 6 0 -3.410412 -0.241558 -1.794936 18 6 0 2.646538 -0.947040 1.074619 19 6 0 -5.262377 -0.941246 0.156320 20 6 0 -4.740101 -0.422370 -2.148876 21 6 0 -3.247921 2.435176 1.424820 22 6 0 2.385731 -1.203375 2.393210 23 6 0 -5.644075 -0.769087 -1.162299 24 6 0 3.940029 -0.573322 0.493292 25 6 0 -2.930770 3.596648 -0.276167 26 6 0 5.115888 -0.571117 1.249846 27 6 0 4.002983 -0.207960 -0.854850 28 6 0 6.321954 -0.210282 0.681421 29 6 0 5.204957 0.153703 -1.433390 30 6 0 6.373601 0.155448 -0.667371 31 6 0 7.618514 0.527055 -1.258887 32 1 0 -1.530342 -1.997880 1.019781 33 1 0 -0.309778 1.097452 1.110576 34 1 0 -1.677492 0.381435 1.984431 35 1 0 -0.088054 -2.064655 -1.668708 36 1 0 -1.750481 -2.615732 -1.401884 37 1 0 -0.402020 -3.464966 -0.634790 38 1 0 -1.000097 1.231851 -1.316851 39 1 0 -2.680052 0.024154 -2.544452 40 1 0 -5.973703 -1.208740 0.922038 41 1 0 -5.077586 -0.298359 -3.166823 42 1 0 -3.619600 1.987760 2.331481 43 1 0 3.059519 -1.180717 3.232076 44 1 0 -3.047988 4.353593 -1.033130 45 1 0 5.093746 -0.861501 2.290907 46 1 0 3.092469 -0.211800 -1.435467 47 1 0 7.227145 -0.212539 1.271148 48 1 0 5.247023 0.436420 -2.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534381 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974992 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828726 7 N 5.862496 4.479443 6.298302 2.843793 1.349808 8 N 7.011581 4.491309 5.888900 4.798320 2.184344 9 N 9.333276 12.789758 15.664032 9.440773 11.138210 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340578 2.383418 3.809134 12 C 3.550793 2.878357 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172330 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311661 5.633633 19 C 6.509652 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788290 3.378340 5.783901 4.210956 1.340288 22 C 1.712068 5.980093 10.094280 5.038306 5.775313 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603862 11.055691 5.099748 6.617429 25 C 6.978961 4.982154 6.172244 4.057859 2.082776 26 C 4.700954 8.689038 12.358841 6.455212 7.721182 27 C 4.959417 8.021447 10.977112 4.825111 6.741542 28 C 6.071266 9.956273 13.448884 7.373214 8.757745 29 C 6.274978 9.377433 12.186068 5.991773 7.904544 30 C 6.752637 10.270810 13.375270 7.178699 8.844298 31 C 8.176437 11.657220 14.625894 8.403745 10.092634 32 H 2.792563 2.406221 6.044667 3.293906 4.038597 33 H 3.253364 3.868232 7.398988 2.520277 2.072735 34 H 3.180029 2.291220 6.433111 3.337616 2.055085 35 H 4.377382 4.998424 6.936522 2.492931 5.170397 36 H 4.823345 4.006360 5.443767 3.066994 5.113609 37 H 3.908459 4.700931 7.049417 3.819856 5.900684 38 H 5.137433 4.527600 6.320607 0.971575 2.519912 39 H 6.387579 4.477586 4.487982 2.324396 3.905702 40 H 6.925842 2.574770 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586985 4.748930 5.424793 42 H 5.645769 2.961074 5.841416 4.859877 2.124632 43 H 2.445003 6.781907 11.049839 6.068066 6.570670 44 H 7.934121 5.977123 6.585539 4.657651 3.120195 45 H 4.433387 8.663252 12.603471 6.945429 7.931037 46 H 4.880079 7.400430 10.050719 3.911964 6.109777 47 H 6.772713 10.812572 14.442370 8.405236 9.648410 48 H 7.094057 9.852392 12.296668 6.157988 8.238334 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834674 12.915983 0.000000 10 C 3.194207 2.957284 4.400519 10.307641 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547397 2.418461 3.593634 10.365605 1.543370 13 C 4.628594 3.288603 4.147159 11.729976 1.526363 14 C 2.979505 5.373904 6.881710 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840629 2.524482 16 C 5.496475 4.074237 4.236193 12.846157 2.558862 17 C 5.429852 3.619114 4.531088 12.087800 2.539147 18 C 1.374995 6.038766 7.785612 6.845785 4.380054 19 C 6.819448 4.964587 4.700313 14.132031 3.846636 20 C 6.765006 4.586849 4.969390 13.434563 3.828263 21 C 6.053838 2.197193 1.319030 12.396231 3.519277 22 C 2.308005 6.442334 7.885298 7.758005 4.737199 23 C 7.341409 5.155264 5.028916 14.374547 4.311337 24 C 2.445362 6.791876 8.700608 5.379525 5.486823 25 C 6.483727 1.320611 1.351415 11.976917 4.057462 26 C 3.731033 7.945964 9.762483 4.820351 6.766370 27 C 2.813730 6.650171 8.743813 4.823100 5.550219 28 C 4.860383 8.826934 10.732088 3.501497 7.862265 29 C 4.194769 7.676664 9.811326 3.503989 6.839502 30 C 5.050894 8.710812 10.759159 2.586586 7.899092 31 C 6.443941 9.855416 11.928188 1.159075 9.216236 32 H 3.318408 4.922221 5.907714 10.900657 2.133957 33 H 2.977116 2.711327 4.198532 9.386390 2.147920 34 H 3.942462 3.294437 3.912066 10.968082 2.193712 35 H 2.716933 5.306390 7.078378 9.185672 2.804510 36 H 4.009533 5.447976 6.769333 10.941965 2.747256 37 H 3.226818 6.382290 7.832658 10.061115 3.485010 38 H 3.768409 2.024625 4.126311 9.647537 1.926691 39 H 5.185098 3.571823 4.909214 11.367036 2.702149 40 H 7.561202 5.763769 5.176214 14.982997 4.705574 41 H 7.497357 5.199549 5.614906 13.827611 4.698394 42 H 6.355819 3.221359 2.146397 12.959723 3.911459 43 H 3.346880 7.271250 8.608511 7.731106 5.745607 44 H 7.216739 2.096394 2.142592 12.218567 4.891956 45 H 4.091827 8.317165 9.969880 5.620910 7.052500 46 H 2.428335 5.933367 8.087970 5.642345 4.774993 47 H 5.825005 9.759143 11.597093 3.479686 8.836931 48 H 4.821952 7.846539 10.046361 3.484270 7.171931 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861834 4.479009 17 C 3.530650 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872752 5.810380 20 C 4.704767 4.808446 2.431124 4.633136 6.120545 21 C 4.792445 2.524494 3.429980 5.995706 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501129 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144775 6.621386 8.269689 6.568705 4.715925 27 C 5.179959 5.774578 6.983521 5.293247 4.100222 28 C 7.328222 7.754263 9.364837 7.626026 5.958055 29 C 6.537153 7.042517 8.246541 6.554580 5.481920 30 C 7.501972 7.943341 9.359969 7.624941 6.283418 31 C 8.873259 9.269058 10.655292 8.922745 7.692210 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155803 2.614237 34 H 2.714522 1.085801 2.893620 4.194910 2.997301 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688817 3.745827 3.730918 39 H 3.703445 3.899322 2.122760 3.538917 4.878436 40 H 5.158420 5.039432 3.415549 5.669554 6.460480 41 H 5.578551 5.723183 3.413903 5.318312 6.969984 42 H 4.941076 2.860607 3.749429 6.231317 5.502952 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334587 6.779757 8.538670 6.892014 4.845435 46 H 4.519084 5.192134 6.137566 4.513498 3.686332 47 H 8.268455 8.647568 10.346992 8.606362 6.854276 48 H 6.995148 7.489880 8.494166 6.867084 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190244 6.804901 4.131265 4.812845 22 C 6.620176 7.215326 1.368360 7.972825 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870657 7.705520 1.466535 9.215921 9.074607 25 C 4.521421 4.155544 7.319568 5.120148 4.788865 26 C 9.080989 9.059642 2.503940 10.442279 10.426599 27 C 8.057451 7.472839 2.471646 9.349175 8.840928 28 C 10.267253 10.042524 3.769098 11.619241 11.420360 29 C 9.370690 8.632007 3.747967 10.643833 9.987391 30 C 10.402822 9.856771 4.259227 11.716535 11.226893 31 C 11.743520 11.068665 5.686717 13.041322 12.426941 32 H 2.760639 3.813393 4.307388 3.973680 4.777570 33 H 4.116421 4.455208 3.594585 5.440141 5.706282 34 H 2.947668 4.204135 4.614091 4.235904 5.206717 35 H 4.580978 3.791791 4.031489 5.600571 4.956733 36 H 3.415817 2.923451 5.315202 4.191100 3.782415 37 H 4.580932 4.559246 4.307637 5.533361 5.510788 38 H 3.956533 2.865156 4.874899 5.005958 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334759 4.694778 7.032584 4.001139 5.209400 43 H 7.531523 8.246992 2.209022 8.875335 9.505988 44 H 5.390806 4.671950 8.060207 5.861197 5.188253 45 H 9.207638 9.455112 2.734136 10.574124 10.798567 46 H 7.291298 6.512878 2.653293 8.536354 7.867811 47 H 11.198417 11.070652 4.643283 12.560335 12.448115 48 H 9.705396 8.710556 4.612885 10.921131 10.029294 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792498 0.000000 24 C 7.847639 2.534264 9.728018 0.000000 25 C 2.083976 7.644015 5.216023 8.073945 0.000000 26 C 8.889416 3.026680 11.028800 1.398222 9.189542 27 C 8.047278 3.762479 9.668253 1.398191 7.930123 28 C 9.956586 4.405713 12.120124 2.416766 10.051000 29 C 9.210084 4.942931 10.891581 2.416757 8.909719 30 C 10.106835 5.207366 12.063344 2.792941 9.928052 31 C 11.354410 6.611673 13.326124 4.220452 11.030664 32 H 4.771387 4.225301 4.816036 5.677280 5.910959 33 H 3.243600 3.768915 6.091359 4.607969 3.877968 34 H 2.645235 4.380468 5.192244 5.889957 4.125361 35 H 6.308975 4.833280 5.727504 4.808718 6.486182 36 H 5.978651 5.788414 4.315967 6.336010 6.422927 37 H 6.866791 4.696289 5.918206 5.337374 7.509299 38 H 3.743991 5.581999 5.059068 5.562384 3.225335 39 H 4.678742 7.179797 3.365265 7.308237 4.239186 40 H 4.578297 8.487903 2.155553 9.943322 5.812649 41 H 5.648281 9.350621 2.135559 9.735986 5.304318 42 H 1.077201 6.800820 4.889295 8.190608 3.140515 43 H 7.491639 1.076197 9.758715 2.940265 8.427013 44 H 3.124390 8.493821 5.744407 8.685438 1.076893 45 H 9.011193 2.731426 11.279803 2.155349 9.531937 46 H 7.442330 4.017644 8.758561 2.137561 7.219949 47 H 10.805601 5.067551 13.111053 3.397110 10.958436 48 H 9.558785 5.880368 11.036002 3.397147 9.038789 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801541 6.110298 8.060307 7.484091 8.363948 33 H 5.678149 4.915985 6.773050 6.146115 6.979687 34 H 6.899056 6.377828 8.126444 7.687748 8.479576 35 H 6.150580 4.565772 7.074603 5.743906 6.905399 36 H 7.639316 6.260907 8.677013 7.486580 8.615083 37 H 6.509495 5.482752 7.585328 6.720917 7.682285 38 H 6.873420 5.226597 7.725624 6.299102 7.480100 39 H 8.690669 6.897216 9.565423 7.963957 9.247124 40 H 11.112743 10.182983 12.338476 11.505074 12.523703 41 H 11.112528 9.370706 12.031885 10.437425 11.729573 42 H 9.166599 8.548547 10.314484 9.767847 10.593137 43 H 2.920531 4.305733 4.253359 5.305672 5.289061 44 H 9.803755 8.399747 10.562408 9.268786 10.321073 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328528 0.000000 34 H 9.846626 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215745 4.674943 0.000000 36 H 9.883098 2.508917 4.709120 4.522772 1.771593 37 H 8.980796 2.482550 4.885741 4.825137 1.768737 38 H 8.647575 4.021465 2.527253 3.475707 3.438398 39 H 10.390671 4.256080 4.486580 4.652264 3.442165 40 H 13.875077 4.513951 6.118342 4.702634 6.487327 41 H 12.865166 5.744473 6.555641 6.209523 5.500870 42 H 11.887793 4.687311 3.638431 2.544112 6.700402 43 H 6.623418 5.160312 4.587262 5.141615 5.891201 44 H 11.334356 6.845357 4.764003 5.173197 7.096413 45 H 4.572043 6.840004 5.867602 6.891188 6.631529 46 H 4.589354 5.530706 4.446545 5.899166 3.688252 47 H 2.664815 8.941152 7.651606 8.952884 8.098471 48 H 2.666825 8.004647 6.646338 8.236595 5.947191 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.023005 4.583687 2.405781 0.000000 40 H 5.021538 6.209502 5.975438 4.938088 0.000000 41 H 4.422087 6.188659 4.731792 2.497905 4.283760 42 H 6.214802 6.991695 4.554506 5.339778 4.212593 43 H 6.831467 5.670335 6.556959 8.231807 9.323956 44 H 7.098662 8.263757 3.744279 4.600383 6.581948 45 H 7.972294 6.748420 7.384644 9.197663 11.157186 46 H 5.406864 4.841036 4.341348 5.882816 9.420573 47 H 9.670481 8.509703 8.744799 10.619198 13.242986 48 H 7.709280 7.107752 6.403227 7.938088 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389270 7.447211 0.000000 44 H 5.505686 4.152652 9.280205 0.000000 45 H 11.556813 9.167460 2.264018 10.224199 0.000000 46 H 8.351939 8.004988 4.767163 7.662239 4.279378 47 H 13.080877 11.118341 4.706561 11.477700 2.452031 48 H 10.373793 10.204372 6.322573 9.286087 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340318786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941959209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3411 1536. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003418 -0.000001973 2 9 0.000000103 -0.000003716 -0.000001536 3 9 0.000000439 -0.000000402 -0.000001894 4 8 -0.000000022 0.000001415 0.000000465 5 7 -0.000000870 -0.000002002 0.000002938 6 7 0.000000281 0.000000200 -0.000001069 7 7 -0.000000881 -0.000000242 0.000003649 8 7 -0.000001211 -0.000002538 0.000004622 9 7 -0.000000224 0.000005515 0.000002233 10 6 0.000000059 -0.000000366 -0.000000276 11 6 0.000000514 -0.000000699 -0.000002077 12 6 -0.000000453 -0.000001984 0.000001120 13 6 0.000000116 -0.000000396 -0.000000645 14 6 0.000000953 0.000001046 -0.000003418 15 6 0.000000410 -0.000001050 -0.000001848 16 6 0.000000210 -0.000002045 -0.000001274 17 6 0.000000233 0.000001298 -0.000000553 18 6 0.000000234 -0.000000539 -0.000000975 19 6 0.000000286 -0.000002097 -0.000001716 20 6 0.000000348 0.000001321 -0.000000957 21 6 -0.000001126 -0.000003045 0.000003132 22 6 0.000000165 -0.000002503 -0.000001322 23 6 0.000000333 -0.000000408 -0.000001434 24 6 0.000000051 0.000000703 -0.000000249 25 6 -0.000001521 -0.000000563 0.000004999 26 6 -0.000000055 0.000000050 -0.000000118 27 6 0.000000077 0.000002610 0.000000340 28 6 -0.000000046 0.000001236 0.000000719 29 6 -0.000000157 0.000003879 0.000000817 30 6 -0.000000142 0.000003196 0.000001055 31 6 0.000000313 0.000004618 0.000001480 32 1 0.000000572 -0.000001980 -0.000002807 33 1 -0.000000528 -0.000001663 0.000001658 34 1 -0.000000373 -0.000003374 0.000000510 35 1 0.000000866 0.000002305 -0.000002748 36 1 0.000001036 0.000001338 -0.000003700 37 1 0.000001263 0.000000742 -0.000004750 38 1 -0.000000338 0.000001513 0.000001787 39 1 0.000000227 0.000002608 -0.000000098 40 1 0.000000308 -0.000003430 -0.000002154 41 1 0.000000383 0.000002622 -0.000000797 42 1 -0.000000960 -0.000004559 0.000002558 43 1 0.000000069 -0.000003448 -0.000001168 44 1 -0.000001472 0.000000333 0.000005953 45 1 0.000000054 -0.000001408 -0.000000531 46 1 0.000000203 0.000003144 0.000000179 47 1 -0.000000025 0.000000790 0.000000611 48 1 0.000000079 0.000005392 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000047 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.36D-11 DEPred=-3.25D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.62705522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66772 0.33228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 0.00000 1.55846 A2 1.86691 0.00000 -0.00000 0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 0.00000 2.27005 A6 1.95566 0.00000 -0.00000 0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 0.00000 -0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 -0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 -0.00000 1.85430 A18 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 0.00000 1.90307 A23 1.88165 0.00000 -0.00000 0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 -0.00000 0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 0.00000 2.14037 A28 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A29 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 -0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 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1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 -0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 -0.00000 0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 0.00000 2.10891 A59 2.24958 0.00000 -0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 -0.00000 0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 -0.00000 0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 -0.00000 0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 0.00000 2.15473 A69 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A70 2.09836 0.00000 -0.00000 0.00000 -0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 0.00000 2.07644 A72 2.10731 0.00000 -0.00000 0.00000 0.00000 2.10731 A73 2.07091 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0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.392062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597343 2.605477 2 9 0 -3.552190 -0.914062 1.745992 3 9 0 -6.931276 -0.946159 -1.482574 4 8 0 -0.781811 0.289153 -1.229438 5 7 0 -2.155313 1.985560 0.792015 6 7 0 1.555542 -1.055268 0.244783 7 7 0 -1.943804 2.720309 -0.320365 8 7 0 -3.759590 3.467985 0.783455 9 7 0 8.629786 0.828610 -1.738307 10 6 0 -1.498917 -0.196730 -0.124176 11 6 0 -0.868848 -1.561540 0.269910 12 6 0 -1.356852 0.807935 1.038776 13 6 0 -2.968061 -0.400400 -0.484618 14 6 0 -0.773313 -2.487965 -0.938972 15 6 0 0.484336 -1.383582 0.891254 16 6 0 -3.928508 -0.752138 0.455814 17 6 0 -3.410413 -0.241563 -1.794936 18 6 0 2.646536 -0.947043 1.074620 19 6 0 -5.262378 -0.941240 0.156324 20 6 0 -4.740103 -0.422374 -2.148874 21 6 0 -3.247914 2.435180 1.424815 22 6 0 2.385730 -1.203381 2.393210 23 6 0 -5.644076 -0.769086 -1.162295 24 6 0 3.940027 -0.573322 0.493294 25 6 0 -2.930765 3.596647 -0.276176 26 6 0 5.115889 -0.571131 1.249844 27 6 0 4.002978 -0.207943 -0.854844 28 6 0 6.321954 -0.210292 0.681420 29 6 0 5.204951 0.153724 -1.433383 30 6 0 6.373598 0.155456 -0.667368 31 6 0 7.618510 0.527066 -1.258883 32 1 0 -1.530344 -1.997881 1.019783 33 1 0 -0.309774 1.097450 1.110569 34 1 0 -1.677487 0.381438 1.984428 35 1 0 -0.088055 -2.064663 -1.668706 36 1 0 -1.750483 -2.615737 -1.401882 37 1 0 -0.402024 -3.464971 -0.634785 38 1 0 -1.000096 1.231845 -1.316858 39 1 0 -2.680052 0.024144 -2.544454 40 1 0 -5.973703 -1.208730 0.922044 41 1 0 -5.077588 -0.298366 -3.166822 42 1 0 -3.619592 1.987766 2.331478 43 1 0 3.059519 -1.180724 3.232076 44 1 0 -3.047983 4.353590 -1.033140 45 1 0 5.093749 -0.861530 2.290901 46 1 0 3.092462 -0.211773 -1.435458 47 1 0 7.227147 -0.212560 1.271143 48 1 0 5.247014 0.436455 -2.475333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710920 4.673638 0.000000 4 O 4.534384 4.239800 6.277420 0.000000 5 N 4.946640 3.356955 6.048021 2.974992 0.000000 6 N 2.557928 5.325645 8.661510 3.073112 4.828721 7 N 5.862501 4.479441 6.298301 2.843793 1.349808 8 N 7.011584 4.491306 5.888900 4.798320 2.184344 9 N 9.333277 12.789753 15.664031 9.440769 11.138197 10 C 3.794073 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340578 2.383418 3.809134 12 C 3.550797 2.878357 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172332 6.371278 2.792280 4.991860 15 C 1.745330 4.152658 7.798571 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279060 17 C 6.194446 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235065 9.913311 4.311662 5.633630 19 C 6.509651 2.335064 2.339067 4.848678 4.315566 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788293 3.378337 5.783902 4.210957 1.340288 22 C 1.712068 5.980092 10.094280 5.038308 5.775314 23 C 7.453290 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603859 11.055690 5.099747 6.617423 25 C 6.978966 4.982151 6.172242 4.057860 2.082776 26 C 4.700954 8.689037 12.358841 6.455214 7.721182 27 C 4.959417 8.021441 10.977109 4.825104 6.741524 28 C 6.071266 9.956271 13.448884 7.373215 8.757743 29 C 6.274978 9.377426 12.186065 5.991766 7.904525 30 C 6.752637 10.270805 13.375268 7.178696 8.844287 31 C 8.176438 11.657216 14.625892 8.403741 10.092622 32 H 2.792562 2.406222 6.044666 3.293906 4.038597 33 H 3.253370 3.868231 7.398989 2.520277 2.072736 34 H 3.180032 2.291219 6.433111 3.337616 2.055085 35 H 4.377380 4.998427 6.936524 2.492931 5.170397 36 H 4.823343 4.006364 5.443769 3.066993 5.113609 37 H 3.908456 4.700934 7.049418 3.819855 5.900684 38 H 5.137438 4.527599 6.320606 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905704 40 H 6.925841 2.574771 2.601552 5.816207 4.980009 41 H 8.292878 5.180893 2.586985 4.748930 5.424794 42 H 5.645771 2.961072 5.841418 4.859877 2.124632 43 H 2.445003 6.781906 11.049838 6.068068 6.570671 44 H 7.934126 5.977120 6.585537 4.657651 3.120195 45 H 4.433387 8.663253 12.603472 6.945434 7.931045 46 H 4.880078 7.400421 10.050715 3.911951 6.109751 47 H 6.772714 10.812571 14.442371 8.405238 9.648412 48 H 7.094056 9.852384 12.296664 6.157977 8.238309 6 7 8 9 10 6 N 0.000000 7 N 5.178783 0.000000 8 N 7.000044 2.252669 0.000000 9 N 7.584627 10.834661 12.915967 0.000000 10 C 3.194204 2.957284 4.400519 10.307636 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547392 2.418461 3.593634 10.365595 1.543370 13 C 4.628592 3.288603 4.147159 11.729973 1.526363 14 C 2.979507 5.373903 6.881711 10.002843 2.537746 15 C 1.293521 4.919939 6.446722 8.840630 2.524482 16 C 5.496474 4.074235 4.236191 12.846154 2.558862 17 C 5.429851 3.619114 4.531089 12.087798 2.539147 18 C 1.374995 6.038764 7.785609 6.845785 4.380053 19 C 6.819447 4.964585 4.700311 14.132028 3.846636 20 C 6.765005 4.586849 4.969391 13.434562 3.828263 21 C 6.053833 2.197193 1.319030 12.396216 3.519277 22 C 2.308005 6.442336 7.885298 7.758006 4.737200 23 C 7.341408 5.155263 5.028916 14.374545 4.311337 24 C 2.445362 6.791871 8.700601 5.379526 5.486821 25 C 6.483723 1.320611 1.351415 11.976902 4.057462 26 C 3.731032 7.945967 9.762484 4.820352 6.766370 27 C 2.813731 6.650153 8.743794 4.823101 5.550212 28 C 4.860382 8.826933 10.732086 3.501497 7.862264 29 C 4.194769 7.676644 9.811305 3.503990 6.839495 30 C 5.050894 8.710801 10.759146 2.586587 7.899088 31 C 6.443941 9.855404 11.928173 1.159075 9.216232 32 H 3.318409 4.922221 5.907713 10.900658 2.133957 33 H 2.977110 2.711327 4.198532 9.386378 2.147920 34 H 3.942457 3.294437 3.912066 10.968071 2.193712 35 H 2.716934 5.306390 7.078379 9.185675 2.804511 36 H 4.009535 5.447975 6.769333 10.941969 2.747255 37 H 3.226821 6.382290 7.832658 10.061123 3.485010 38 H 3.768407 2.024625 4.126311 9.647530 1.926691 39 H 5.185097 3.571825 4.909217 11.367035 2.702149 40 H 7.561201 5.763767 5.176211 14.982994 4.705574 41 H 7.497357 5.199549 5.614909 13.827611 4.698394 42 H 6.355814 3.221359 2.146397 12.959709 3.911460 43 H 3.346880 7.271253 8.608512 7.731106 5.745608 44 H 7.216736 2.096394 2.142592 12.218552 4.891955 45 H 4.091826 8.317176 9.969889 5.620911 7.052503 46 H 2.428336 5.933339 8.087942 5.642346 4.774982 47 H 5.825004 9.759147 11.597096 3.479686 8.836932 48 H 4.821953 7.846511 10.046332 3.484270 7.171921 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063834 1.389456 3.861836 4.479009 17 C 3.530649 3.653558 1.392063 3.568374 4.867124 18 C 3.658291 4.371310 5.852670 4.257272 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704766 4.808446 2.431124 4.633136 6.120544 21 C 4.792445 2.524494 3.429981 5.995707 5.366314 22 C 3.902430 4.459462 6.131049 4.767929 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501122 6.979104 5.285150 3.571651 25 C 5.581809 3.461678 4.002652 6.489715 6.150486 26 C 6.144774 6.621386 8.269689 6.568703 4.715924 27 C 5.179959 5.774563 6.983516 5.293253 4.100222 28 C 7.328222 7.754260 9.364837 7.626026 5.958055 29 C 6.537153 7.042502 8.246535 6.554586 5.481920 30 C 7.501972 7.943331 9.359966 7.624944 6.283418 31 C 8.873259 9.269048 10.655289 8.922749 7.692211 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155802 2.614236 34 H 2.714522 1.085801 2.893621 4.194910 2.997299 35 H 2.149651 4.146338 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419915 2.688817 3.745826 3.730919 39 H 3.703444 3.899323 2.122760 3.538915 4.878436 40 H 5.158420 5.039432 3.415549 5.669557 6.460479 41 H 5.578550 5.723183 3.413903 5.318312 6.969984 42 H 4.941075 2.860607 3.749430 6.231317 5.502950 43 H 4.934725 5.316922 7.124215 5.813529 3.485995 44 H 6.437028 4.441220 4.786198 7.210400 7.006833 45 H 6.334586 6.779763 8.538672 6.892009 4.845434 46 H 4.519084 5.192113 6.137558 4.513509 3.686332 47 H 8.268455 8.647569 10.346992 8.606360 6.854276 48 H 6.995149 7.489860 8.494159 6.867093 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380095 2.779701 7.962049 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400171 4.190246 6.804896 4.131264 4.812847 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588929 1.383505 1.382286 24 C 7.870655 7.705519 1.466535 9.215919 9.074606 25 C 4.521419 4.155545 7.319566 5.120146 4.788865 26 C 9.080988 9.059643 2.503940 10.442279 10.426600 27 C 8.057446 7.472836 2.471646 9.349171 8.840925 28 C 10.267252 10.042524 3.769098 11.619240 11.420361 29 C 9.370684 8.632003 3.747967 10.643829 9.987388 30 C 10.402819 9.856770 4.259227 11.716533 11.226891 31 C 11.743516 11.068663 5.686718 13.041319 12.426940 32 H 2.760639 3.813392 4.307388 3.973680 4.777568 33 H 4.116420 4.455209 3.594581 5.440141 5.706282 34 H 2.947668 4.204136 4.614086 4.235904 5.206718 35 H 4.580980 3.791792 4.031489 5.600574 4.956735 36 H 3.415820 2.923450 5.315202 4.191104 3.782415 37 H 4.580934 4.559245 4.307639 5.533363 5.510788 38 H 3.956532 2.865156 4.874899 5.005957 4.173289 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334759 4.694780 7.032578 4.001139 5.209402 43 H 7.531522 8.246993 2.209022 8.875334 9.505988 44 H 5.390804 4.671950 8.060205 5.861194 5.188253 45 H 9.207639 9.455115 2.734136 10.574125 10.798569 46 H 7.291291 6.512872 2.653293 8.536348 7.867807 47 H 11.198417 11.070653 4.643283 12.560335 12.448116 48 H 9.705389 8.710551 4.612885 10.921125 10.029290 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764667 8.792498 0.000000 24 C 7.847631 2.534264 9.728017 0.000000 25 C 2.083976 7.644018 5.216022 8.073940 0.000000 26 C 8.889416 3.026680 11.028800 1.398222 9.189545 27 C 8.047259 3.762478 9.668250 1.398191 7.930104 28 C 9.956583 4.405713 12.120124 2.416766 10.050999 29 C 9.210064 4.942930 10.891577 2.416757 8.909698 30 C 10.106823 5.207366 12.063342 2.792941 9.928041 31 C 11.354396 6.611673 13.326122 4.220453 11.030650 32 H 4.771386 4.225301 4.816035 5.677280 5.910958 33 H 3.243600 3.768917 6.091359 4.607962 3.877968 34 H 2.645235 4.380466 5.192244 5.889949 4.125361 35 H 6.308975 4.833279 5.727507 4.808720 6.486183 36 H 5.978652 5.788413 4.315969 6.336012 6.422927 37 H 6.866792 4.696288 5.918207 5.337378 7.509299 38 H 3.743991 5.582002 5.059067 5.562382 3.225335 39 H 4.678745 7.179798 3.365265 7.308237 4.239188 40 H 4.578295 8.487902 2.155553 9.943320 5.812645 41 H 5.648284 9.350622 2.135559 9.735986 5.304320 42 H 1.077201 6.800818 4.889296 8.190600 3.140515 43 H 7.491639 1.076197 9.758714 2.940265 8.427016 44 H 3.124390 8.493824 5.744405 8.685433 1.076893 45 H 9.011201 2.731427 11.279804 2.155349 9.531948 46 H 7.442304 4.017643 8.758556 2.137561 7.219921 47 H 10.805603 5.067551 13.111053 3.397110 10.958441 48 H 9.558758 5.880367 11.035997 3.397147 9.038759 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110299 8.060306 7.484091 8.363948 33 H 5.678149 4.915966 6.773047 6.146097 6.979675 34 H 6.899054 6.377814 8.126440 7.687733 8.479567 35 H 6.150578 4.565779 7.074602 5.743913 6.905401 36 H 7.639314 6.260913 8.677012 7.486586 8.615086 37 H 6.509493 5.482764 7.585329 6.720929 7.682292 38 H 6.873423 5.226585 7.725625 6.299090 7.480094 39 H 8.690670 6.897212 9.565424 7.963953 9.247123 40 H 11.112742 10.182979 12.338475 11.505069 12.523700 41 H 11.112529 9.370704 12.031885 10.437423 11.729573 42 H 9.166597 8.548529 10.314480 9.767828 10.593124 43 H 2.920532 4.305732 4.253360 5.305671 5.289060 44 H 9.803759 8.399727 10.562407 9.268764 10.321061 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294416 3.328529 0.000000 34 H 9.846615 2.571643 1.773962 0.000000 35 H 8.141018 3.051660 4.215743 4.674942 0.000000 36 H 9.883101 2.508917 4.709120 4.522773 1.771593 37 H 8.980804 2.482550 4.885741 4.825137 1.768737 38 H 8.647569 4.021465 2.527253 3.475707 3.438398 39 H 10.390670 4.256078 4.486580 4.652265 3.442165 40 H 13.875075 4.513951 6.118342 4.702634 6.487330 41 H 12.865165 5.744471 6.555641 6.209525 5.500872 42 H 11.887779 4.687311 3.638431 2.544112 6.700403 43 H 6.623418 5.160312 4.587265 5.141614 5.891200 44 H 11.334343 6.845356 4.764003 5.173197 7.096413 45 H 4.572044 6.840003 5.867609 6.891192 6.631524 46 H 4.589355 5.530707 4.446519 5.899147 3.688265 47 H 2.664816 8.941152 7.651606 8.952883 8.098468 48 H 2.666825 8.004648 6.646314 8.236577 5.947201 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023002 4.583685 2.405782 0.000000 40 H 5.021542 6.209504 5.975437 4.938088 0.000000 41 H 4.422086 6.188658 4.731792 2.497905 4.283760 42 H 6.214803 6.991695 4.554506 5.339780 4.212592 43 H 6.831467 5.670333 6.556962 8.231809 9.323955 44 H 7.098661 8.263757 3.744279 4.600385 6.581944 45 H 7.972289 6.748412 7.384652 9.197666 11.157186 46 H 5.406874 4.841054 4.341328 5.882810 9.420567 47 H 9.670479 8.509700 8.744803 10.619200 13.242986 48 H 7.709289 7.107768 6.403210 7.938083 11.838635 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389271 7.447209 0.000000 44 H 5.505687 4.152652 9.280209 0.000000 45 H 11.556815 9.167467 2.264021 10.224212 0.000000 46 H 8.351936 8.004964 4.767161 7.662210 4.279378 47 H 13.080879 11.118340 4.706562 11.477706 2.452031 48 H 10.373790 10.204347 6.322572 9.286056 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7342471960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6944112365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2233 2088. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003403 -0.000001966 2 9 0.000000127 -0.000003748 -0.000001427 3 9 0.000000456 -0.000000407 -0.000001885 4 8 -0.000000059 0.000001478 0.000000477 5 7 -0.000000733 -0.000001828 0.000002610 6 7 0.000000307 0.000000215 -0.000001167 7 7 -0.000001090 -0.000000189 0.000003848 8 7 -0.000001471 -0.000002345 0.000004644 9 7 -0.000000152 0.000005529 0.000002204 10 6 0.000000058 -0.000000330 -0.000000286 11 6 0.000000477 -0.000000699 -0.000002121 12 6 -0.000000459 -0.000001929 0.000001144 13 6 0.000000165 -0.000000395 -0.000000728 14 6 0.000000940 0.000001021 -0.000003421 15 6 0.000000372 -0.000001060 -0.000001786 16 6 0.000000222 -0.000002041 -0.000001354 17 6 0.000000179 0.000001298 -0.000000574 18 6 0.000000214 -0.000000569 -0.000000823 19 6 0.000000210 -0.000002118 -0.000001729 20 6 0.000000376 0.000001322 -0.000000896 21 6 -0.000001056 -0.000003292 0.000003288 22 6 0.000000125 -0.000002501 -0.000001321 23 6 0.000000373 -0.000000381 -0.000001535 24 6 0.000000136 0.000000714 -0.000000233 25 6 -0.000001100 -0.000000773 0.000004812 26 6 0.000000051 0.000000103 -0.000000153 27 6 0.000000138 0.000002620 0.000000271 28 6 -0.000000070 0.000001307 0.000000519 29 6 0.000000077 0.000003862 0.000000908 30 6 -0.000000035 0.000003208 0.000001041 31 6 -0.000000148 0.000004487 0.000001685 32 1 0.000000568 -0.000001985 -0.000002797 33 1 -0.000000560 -0.000001679 0.000001659 34 1 -0.000000378 -0.000003401 0.000000552 35 1 0.000000876 0.000002315 -0.000002756 36 1 0.000001042 0.000001342 -0.000003693 37 1 0.000001263 0.000000748 -0.000004748 38 1 -0.000000316 0.000001464 0.000001802 39 1 0.000000197 0.000002608 -0.000000055 40 1 0.000000301 -0.000003445 -0.000002129 41 1 0.000000388 0.000002625 -0.000000762 42 1 -0.000001021 -0.000004580 0.000002621 43 1 0.000000036 -0.000003447 -0.000001214 44 1 -0.000001515 0.000000378 0.000005962 45 1 0.000000038 -0.000001362 -0.000000540 46 1 0.000000192 0.000003109 0.000000162 47 1 -0.000000104 0.000000823 0.000000589 48 1 0.000000063 0.000005334 0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001941 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 0.000000030 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 5.50D-11 DEPred=-6.39D-12 R=-8.61D+00 Trust test=-8.61D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.15246485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 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0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.891060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597319 2.605474 2 9 0 -3.552194 -0.914097 1.745982 3 9 0 -6.931270 -0.946166 -1.482595 4 8 0 -0.781813 0.289180 -1.229420 5 7 0 -2.155334 1.985557 0.792041 6 7 0 1.555548 -1.055262 0.244777 7 7 0 -1.943813 2.720325 -0.320325 8 7 0 -3.759622 3.467970 0.783478 9 7 0 8.629806 0.828552 -1.738324 10 6 0 -1.498921 -0.196719 -0.124167 11 6 0 -0.868843 -1.561529 0.269905 12 6 0 -1.356869 0.807934 1.038796 13 6 0 -2.968062 -0.400395 -0.484618 14 6 0 -0.773306 -2.487942 -0.938986 15 6 0 0.484341 -1.383570 0.891249 16 6 0 -3.928509 -0.752155 0.455805 17 6 0 -3.410411 -0.241538 -1.794935 18 6 0 2.646541 -0.947032 1.074615 19 6 0 -5.262377 -0.941262 0.156308 20 6 0 -4.740098 -0.422353 -2.148879 21 6 0 -3.247948 2.435159 1.424830 22 6 0 2.385732 -1.203361 2.393206 23 6 0 -5.644072 -0.769088 -1.162309 24 6 0 3.940034 -0.573322 0.493287 25 6 0 -2.930782 3.596653 -0.276138 26 6 0 5.115884 -0.571061 1.249857 27 6 0 4.003001 -0.208024 -0.854871 28 6 0 6.321952 -0.210238 0.681430 29 6 0 5.204978 0.153627 -1.433414 30 6 0 6.373612 0.155427 -0.667380 31 6 0 7.618528 0.527021 -1.258898 32 1 0 -1.530336 -1.997881 1.019775 33 1 0 -0.309792 1.097454 1.110600 34 1 0 -1.677507 0.381425 1.984441 35 1 0 -0.088054 -2.064629 -1.668718 36 1 0 -1.750477 -2.615716 -1.401894 37 1 0 -0.402010 -3.464949 -0.634809 38 1 0 -1.000095 1.231874 -1.316827 39 1 0 -2.680050 0.024187 -2.544445 40 1 0 -5.973702 -1.208770 0.922021 41 1 0 -5.077581 -0.298330 -3.166826 42 1 0 -3.619637 1.987728 2.331481 43 1 0 3.059520 -1.180706 3.232073 44 1 0 -3.047994 4.353607 -1.033093 45 1 0 5.093732 -0.861389 2.290933 46 1 0 3.092495 -0.211905 -1.435501 47 1 0 7.227135 -0.212450 1.271169 48 1 0 5.247053 0.436294 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946623 3.356966 6.048020 2.974990 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828739 7 N 5.862479 4.479457 6.298314 2.843794 1.349808 8 N 7.011571 4.491319 5.888891 4.798314 2.184345 9 N 9.333278 12.789775 15.664039 9.440788 11.138252 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550780 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172321 6.371272 2.792281 4.991859 15 C 1.745331 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579332 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235073 9.913314 4.311660 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788282 3.378346 5.783887 4.210950 1.340287 22 C 1.712068 5.980096 10.094282 5.038298 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099751 6.617448 25 C 6.978946 4.982167 6.172249 4.057856 2.082776 26 C 4.700953 8.689039 12.358839 6.455203 7.721172 27 C 4.959419 8.021469 10.977121 4.825136 6.741603 28 C 6.071266 9.956277 13.448884 7.373211 8.757746 29 C 6.274980 9.377455 12.186077 5.991798 7.904607 30 C 6.752638 10.270824 13.375275 7.178710 8.844332 31 C 8.176439 11.657237 14.625900 8.403759 10.092673 32 H 2.792563 2.406217 6.044672 3.293906 4.038597 33 H 3.253345 3.868232 7.398987 2.520279 2.072735 34 H 3.180023 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492930 5.170396 36 H 4.823349 4.006347 5.443761 3.066999 5.113607 37 H 3.908470 4.700923 7.049415 3.819856 5.900684 38 H 5.137415 4.527604 6.320615 0.971575 2.519909 39 H 6.387575 4.477586 4.487982 2.324396 3.905694 40 H 6.925842 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424786 42 H 5.645767 2.961072 5.841389 4.859869 2.124632 43 H 2.445002 6.781911 11.049841 6.068058 6.570668 44 H 7.934104 5.977138 6.585551 4.657649 3.120195 45 H 4.433386 8.663244 12.603467 6.945410 7.930998 46 H 4.880082 7.400460 10.050733 3.912009 6.109868 47 H 6.772712 10.812571 14.442368 8.405225 9.648394 48 H 7.094059 9.852421 12.296681 6.158025 8.238421 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584628 10.834710 12.916035 0.000000 10 C 3.194213 2.957288 4.400515 10.307657 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547412 2.418461 3.593634 10.365640 1.543369 13 C 4.628597 3.288612 4.147153 11.729989 1.526363 14 C 2.979502 5.373907 6.881704 10.002829 2.537745 15 C 1.293521 4.919938 6.446726 8.840630 2.524482 16 C 5.496479 4.074249 4.236195 12.846171 2.558862 17 C 5.429854 3.619118 4.531072 12.087809 2.539147 18 C 1.374995 6.038767 7.785623 6.845786 4.380057 19 C 6.819451 4.964601 4.700313 14.132042 3.846636 20 C 6.765007 4.586856 4.969373 13.434570 3.828263 21 C 6.053853 2.197193 1.319030 12.396281 3.519272 22 C 2.308005 6.442323 7.885299 7.758007 4.737196 23 C 7.341411 5.155275 5.028907 14.374555 4.311337 24 C 2.445362 6.791886 8.700629 5.379526 5.486830 25 C 6.483735 1.320611 1.351415 11.976960 4.057462 26 C 3.731035 7.945942 9.762473 4.820352 6.766366 27 C 2.813728 6.650230 8.743880 4.823101 5.550243 28 C 4.860384 8.826923 10.732090 3.501497 7.862265 29 C 4.194768 7.676725 9.811398 3.503990 6.839527 30 C 5.050895 8.710838 10.759199 2.586587 7.899105 31 C 6.443942 9.855448 11.928234 1.159075 9.216251 32 H 3.318408 4.922225 5.907714 10.900657 2.133958 33 H 2.977134 2.711324 4.198533 9.386431 2.147920 34 H 3.942480 3.294437 3.912067 10.968118 2.193712 35 H 2.716931 5.306391 7.078371 9.185664 2.804509 36 H 4.009531 5.447981 6.769324 10.941958 2.747255 37 H 3.226809 6.382293 7.832654 10.061093 3.485010 38 H 3.768409 2.024625 4.126305 9.647556 1.926692 39 H 5.185100 3.571822 4.909195 11.367044 2.702150 40 H 7.561205 5.763785 5.176219 14.983009 4.705574 41 H 7.497359 5.199553 5.614885 13.827616 4.698394 42 H 6.355836 3.221359 2.146398 12.959778 3.911451 43 H 3.346879 7.271239 8.608513 7.731109 5.745604 44 H 7.216746 2.096394 2.142592 12.218609 4.891957 45 H 4.091831 8.317113 9.969836 5.620910 7.052486 46 H 2.428331 5.933463 8.088069 5.642346 4.775032 47 H 5.825007 9.759114 11.597075 3.479687 8.836926 48 H 4.821950 7.846630 10.046463 3.484270 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530652 3.653554 1.392063 3.568375 4.867125 18 C 3.658291 4.371324 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366319 22 C 3.902430 4.459462 6.131047 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501147 6.979111 5.285144 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150486 26 C 6.144777 6.621381 8.269686 6.568715 4.715926 27 C 5.179959 5.774630 6.983539 5.293224 4.100221 28 C 7.328225 7.754268 9.364838 7.626032 5.958056 29 C 6.537152 7.042568 8.246559 6.554558 5.481920 30 C 7.501973 7.943370 9.359979 7.624933 6.283419 31 C 8.873261 9.269091 10.655304 8.922737 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714525 1.085801 2.893618 4.194911 2.997310 35 H 2.149651 4.146340 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419912 2.688823 3.745829 3.730911 39 H 3.703449 3.899319 2.122760 3.538922 4.878437 40 H 5.158417 5.039432 3.415549 5.669545 6.460481 41 H 5.578554 5.723179 3.413902 5.318314 6.969985 42 H 4.941071 2.860606 3.749412 6.231306 5.502958 43 H 4.934724 5.316920 7.124214 5.813532 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006832 45 H 6.334592 6.779729 8.538660 6.892038 4.845438 46 H 4.519082 5.192211 6.137594 4.513457 3.686331 47 H 8.268458 8.647560 10.346987 8.606376 6.854278 48 H 6.995146 7.489948 8.494192 6.867051 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190226 6.804915 4.131258 4.812825 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705523 1.466535 9.215926 9.074609 25 C 4.521430 4.155539 7.319572 5.120158 4.788862 26 C 9.080988 9.059638 2.503940 10.442279 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840938 28 C 10.267255 10.042522 3.769098 11.619243 11.420358 29 C 9.370708 8.632021 3.747967 10.643848 9.987401 30 C 10.402833 9.856778 4.259227 11.716545 11.226897 31 C 11.743532 11.068673 5.686719 13.041333 12.426947 32 H 2.760639 3.813400 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594597 5.440141 5.706280 34 H 2.947667 4.204132 4.614106 4.235901 5.206713 35 H 4.580969 3.791787 4.031490 5.600561 4.956727 36 H 3.415806 2.923454 5.315202 4.191089 3.782415 37 H 4.580926 4.559248 4.307633 5.533356 5.510790 38 H 3.956539 2.865162 4.874893 5.005966 4.173296 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334744 4.694753 7.032604 4.001119 5.209371 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390819 4.671950 8.060207 5.861212 5.188255 45 H 9.207630 9.455103 2.734137 10.574119 10.798560 46 H 7.291324 6.512900 2.653294 8.536375 7.867828 47 H 11.198414 11.070647 4.643283 12.560333 12.448110 48 H 9.705420 8.710576 4.612886 10.921151 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764651 8.792499 0.000000 24 C 7.847663 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216027 8.073959 0.000000 26 C 8.889413 3.026678 11.028799 1.398222 9.189523 27 C 8.047343 3.762481 9.668264 1.398191 7.930186 28 C 9.956594 4.405712 12.120124 2.416767 10.050992 29 C 9.210153 4.942933 10.891592 2.416757 8.909787 30 C 10.106876 5.207368 12.063350 2.792942 9.928084 31 C 11.354457 6.611674 13.326131 4.220453 11.030703 32 H 4.771384 4.225300 4.816041 5.677279 5.910961 33 H 3.243602 3.768911 6.091358 4.607992 3.877967 34 H 2.645236 4.380475 5.192240 5.889979 4.125362 35 H 6.308967 4.833283 5.727496 4.808716 6.486178 36 H 5.978639 5.788416 4.315961 6.336008 6.422926 37 H 6.866786 4.696293 5.918203 5.337364 7.509298 38 H 3.743985 5.581984 5.059076 5.562384 3.225332 39 H 4.678723 7.179793 3.365266 7.308238 4.239174 40 H 4.578293 8.487906 2.155553 9.943327 5.812662 41 H 5.648259 9.350620 2.135559 9.735986 5.304311 42 H 1.077201 6.800833 4.889268 8.190638 3.140515 43 H 7.491646 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493811 5.744417 8.685448 1.076893 45 H 9.011159 2.731422 11.279797 2.155349 9.531884 46 H 7.442423 4.017648 8.758578 2.137561 7.220049 47 H 10.805592 5.067549 13.111049 3.397111 10.958408 48 H 9.558878 5.880371 11.036018 3.397147 9.038889 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678142 4.916049 6.773055 6.146178 6.979722 34 H 6.899058 6.377878 8.126454 7.687798 8.479608 35 H 6.150592 4.565749 7.074612 5.743885 6.905393 36 H 7.639326 6.260888 8.677019 7.486561 8.615077 37 H 6.509509 5.482710 7.585334 6.720876 7.682267 38 H 6.873401 5.226632 7.725612 6.299138 7.480112 39 H 8.690663 6.897228 9.565420 7.963969 9.247129 40 H 11.112743 10.182998 12.338478 11.505089 12.523713 41 H 11.112524 9.370713 12.031882 10.437433 11.729576 42 H 9.166604 8.548613 10.314500 9.767916 10.593183 43 H 2.920527 4.305738 4.253357 5.305676 5.289063 44 H 9.803730 8.399809 10.562394 9.268854 10.321102 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294466 3.328525 0.000000 34 H 9.846661 2.571642 1.773962 0.000000 35 H 8.141008 3.051660 4.215750 4.674946 0.000000 36 H 9.883091 2.508916 4.709122 4.522770 1.771593 37 H 8.980776 2.482550 4.885743 4.825139 1.768737 38 H 8.647591 4.021465 2.527249 3.475705 3.438398 39 H 10.390678 4.256086 4.486578 4.652260 3.442164 40 H 13.875089 4.513951 6.118342 4.702631 6.487316 41 H 12.865169 5.744481 6.555639 6.209519 5.500866 42 H 11.887844 4.687305 3.638435 2.544113 6.700393 43 H 6.623421 5.160311 4.587257 5.141621 5.891204 44 H 11.334392 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840009 5.867565 6.891169 6.631555 46 H 4.589354 5.530701 4.446640 5.899235 3.688207 47 H 2.664816 8.941155 7.651594 8.952882 8.098486 48 H 2.666825 8.004643 6.646421 8.236659 5.947157 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023015 4.583693 2.405785 0.000000 40 H 5.021524 6.209494 5.975445 4.938088 0.000000 41 H 4.422091 6.188663 4.731798 2.497905 4.283761 42 H 6.214784 6.991687 4.554499 5.339754 4.212576 43 H 6.831469 5.670338 6.556943 8.231804 9.323960 44 H 7.098664 8.263757 3.744278 4.600375 6.581966 45 H 7.972316 6.748457 7.384606 9.197652 11.157180 46 H 5.406831 4.840968 4.341414 5.882837 9.420593 47 H 9.670494 8.509721 8.744776 10.619191 13.242984 48 H 7.709251 7.107693 6.403284 7.938108 11.838661 41 42 43 44 45 41 H 0.000000 42 H 6.130501 0.000000 43 H 10.389269 7.447226 0.000000 44 H 5.505684 4.152652 9.280194 0.000000 45 H 11.556806 9.167437 2.264006 10.224140 0.000000 46 H 8.351952 8.005077 4.767169 7.662340 4.279379 47 H 13.080872 11.118341 4.706556 11.477665 2.452029 48 H 10.373805 10.204462 6.322579 9.286191 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334166511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935806915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2803 2620. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003568 -0.000002132 2 9 0.000000088 -0.000003732 -0.000001557 3 9 0.000000552 -0.000000395 -0.000001822 4 8 0.000000008 0.000001427 0.000000501 5 7 -0.000000786 -0.000001844 0.000002516 6 7 0.000000440 0.000000171 -0.000001249 7 7 -0.000001011 -0.000000471 0.000003753 8 7 -0.000001491 -0.000002679 0.000004478 9 7 -0.000000096 0.000005599 0.000002185 10 6 0.000000031 -0.000000344 -0.000000384 11 6 0.000000475 -0.000000690 -0.000002102 12 6 -0.000000404 -0.000001828 0.000001190 13 6 0.000000192 -0.000000353 -0.000000740 14 6 0.000000955 0.000000971 -0.000003434 15 6 0.000000209 -0.000000986 -0.000001508 16 6 0.000000024 -0.000002101 -0.000001225 17 6 0.000000264 0.000001282 -0.000000513 18 6 0.000000137 -0.000000675 -0.000000913 19 6 0.000000530 -0.000002087 -0.000001534 20 6 0.000000314 0.000001314 -0.000000893 21 6 -0.000001040 -0.000003015 0.000003451 22 6 0.000000196 -0.000002310 -0.000001287 23 6 0.000000157 -0.000000399 -0.000001701 24 6 0.000000167 0.000000707 -0.000000190 25 6 -0.000001212 -0.000000461 0.000005162 26 6 -0.000000016 0.000000045 -0.000000096 27 6 0.000000140 0.000002678 0.000000205 28 6 0.000000038 0.000001307 0.000000561 29 6 -0.000000046 0.000003892 0.000000877 30 6 -0.000000011 0.000003262 0.000001004 31 6 -0.000000178 0.000004381 0.000001699 32 1 0.000000580 -0.000001960 -0.000002846 33 1 -0.000000556 -0.000001667 0.000001674 34 1 -0.000000402 -0.000003410 0.000000481 35 1 0.000000882 0.000002316 -0.000002759 36 1 0.000001058 0.000001337 -0.000003684 37 1 0.000001264 0.000000755 -0.000004747 38 1 -0.000000408 0.000001487 0.000001771 39 1 0.000000220 0.000002618 -0.000000081 40 1 0.000000246 -0.000003431 -0.000002188 41 1 0.000000392 0.000002618 -0.000000806 42 1 -0.000000985 -0.000004512 0.000002581 43 1 0.000000054 -0.000003425 -0.000001179 44 1 -0.000001464 0.000000317 0.000005931 45 1 0.000000029 -0.000001418 -0.000000547 46 1 0.000000194 0.000003120 0.000000195 47 1 -0.000000087 0.000000799 0.000000588 48 1 0.000000069 0.000005359 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005931 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -8.37D-11 DEPred=-1.89D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.72939750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 -1.01677 D11 1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12593 D13 1.96171 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17877 0.00000 0.00000 0.00001 0.00001 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01806 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13926 0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90424 D31 1.24492 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96559 0.00000 0.00000 0.00001 0.00001 -2.96559 D34 -0.81643 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23425 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 -0.00000 0.00000 0.00001 0.00001 1.19046 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 -0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79374 -0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 -0.00000 0.00000 0.00000 0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94918 D43 1.25172 0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 -0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94645 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92810 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85592 0.00000 0.00000 0.00002 0.00002 1.85593 D64 -1.27466 0.00000 0.00000 0.00001 0.00001 -1.27465 D65 -2.26968 0.00000 0.00000 0.00002 0.00002 -2.26967 D66 0.88292 0.00000 0.00000 0.00001 0.00001 0.88293 D67 -0.17566 0.00000 0.00000 0.00002 0.00002 -0.17564 D68 2.97694 -0.00000 0.00000 0.00001 0.00001 2.97695 D69 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 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0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.443953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597340 2.605476 2 9 0 -3.552190 -0.914072 1.745989 3 9 0 -6.931276 -0.946161 -1.482576 4 8 0 -0.781812 0.289158 -1.229436 5 7 0 -2.155317 1.985560 0.792019 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943807 2.720310 -0.320360 8 7 0 -3.759594 3.467984 0.783461 9 7 0 8.629790 0.828601 -1.738308 10 6 0 -1.498918 -0.196728 -0.124175 11 6 0 -0.868847 -1.561538 0.269908 12 6 0 -1.356855 0.807934 1.038779 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773311 -2.487961 -0.938975 15 6 0 0.484337 -1.383579 0.891253 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410414 -0.241558 -1.794936 18 6 0 2.646537 -0.947041 1.074619 19 6 0 -5.262377 -0.941246 0.156321 20 6 0 -4.740103 -0.422370 -2.148874 21 6 0 -3.247918 2.435179 1.424820 22 6 0 2.385730 -1.203376 2.393210 23 6 0 -5.644076 -0.769087 -1.162297 24 6 0 3.940028 -0.573322 0.493293 25 6 0 -2.930768 3.596648 -0.276169 26 6 0 5.115887 -0.571117 1.249847 27 6 0 4.002982 -0.207958 -0.854849 28 6 0 6.321953 -0.210282 0.681422 29 6 0 5.204956 0.153705 -1.433389 30 6 0 6.373601 0.155450 -0.667369 31 6 0 7.618514 0.527057 -1.258885 32 1 0 -1.530342 -1.997881 1.019780 33 1 0 -0.309777 1.097451 1.110574 34 1 0 -1.677491 0.381435 1.984429 35 1 0 -0.088054 -2.064657 -1.668708 36 1 0 -1.750480 -2.615733 -1.401885 37 1 0 -0.402021 -3.464967 -0.634790 38 1 0 -1.000098 1.231850 -1.316854 39 1 0 -2.680054 0.024154 -2.544452 40 1 0 -5.973703 -1.208740 0.922039 41 1 0 -5.077588 -0.298358 -3.166822 42 1 0 -3.619595 1.987765 2.331483 43 1 0 3.059518 -1.180719 3.232076 44 1 0 -3.047986 4.353592 -1.033133 45 1 0 5.093745 -0.861503 2.290907 46 1 0 3.092469 -0.211799 -1.435466 47 1 0 7.227144 -0.212539 1.271149 48 1 0 5.247022 0.436424 -2.475341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710920 4.673637 0.000000 4 O 4.534383 4.239801 6.277420 0.000000 5 N 4.946638 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325646 8.661511 3.073113 4.828724 7 N 5.862499 4.479445 6.298302 2.843792 1.349808 8 N 7.011582 4.491313 5.888903 4.798320 2.184344 9 N 9.333277 12.789757 15.664034 9.440773 11.138206 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550795 2.878359 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825449 14 C 3.952956 4.172329 6.371278 2.792280 4.991860 15 C 1.745330 4.152657 7.798572 2.983036 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235066 9.913312 4.311662 5.633632 19 C 6.509651 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788291 3.378345 5.783904 4.210957 1.340288 22 C 1.712068 5.980091 10.094280 5.038307 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603860 11.055692 5.099749 6.617427 25 C 6.978963 4.982157 6.172245 4.057859 2.082776 26 C 4.700954 8.689036 12.358841 6.455213 7.721180 27 C 4.959417 8.021446 10.977112 4.825111 6.741539 28 C 6.071266 9.956271 13.448885 7.373215 8.757743 29 C 6.274978 9.377431 12.186068 5.991773 7.904540 30 C 6.752637 10.270808 13.375270 7.178700 8.844294 31 C 8.176438 11.657219 14.625895 8.403746 10.092631 32 H 2.792563 2.406219 6.044666 3.293906 4.038597 33 H 3.253366 3.868232 7.398989 2.520278 2.072735 34 H 3.180031 2.291221 6.433110 3.337617 2.055085 35 H 4.377381 4.998425 6.936525 2.492931 5.170398 36 H 4.823344 4.006360 5.443769 3.066993 5.113609 37 H 3.908457 4.700929 7.049418 3.819856 5.900684 38 H 5.137436 4.527600 6.320607 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905701 40 H 6.925841 2.574771 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645770 2.961082 5.841421 4.859878 2.124633 43 H 2.445003 6.781905 11.049839 6.068067 6.570670 44 H 7.934123 5.977126 6.585539 4.657650 3.120195 45 H 4.433386 8.663250 12.603471 6.945431 7.931036 46 H 4.880078 7.400428 10.050720 3.911963 6.109773 47 H 6.772713 10.812570 14.442371 8.405237 9.648408 48 H 7.094057 9.852391 12.296669 6.157987 8.238330 6 7 8 9 10 6 N 0.000000 7 N 5.178785 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584627 10.834671 12.915978 0.000000 10 C 3.194206 2.957283 4.400519 10.307640 0.000000 11 C 2.476814 4.454006 5.823765 9.998490 1.554026 12 C 3.547396 2.418460 3.593634 10.365603 1.543370 13 C 4.628594 3.288603 4.147160 11.729976 1.526363 14 C 2.979506 5.373903 6.881711 10.002840 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074237 4.236196 12.846157 2.558862 17 C 5.429853 3.619112 4.531088 12.087802 2.539147 18 C 1.374995 6.038765 7.785610 6.845785 4.380054 19 C 6.819448 4.964587 4.700316 14.132031 3.846636 20 C 6.765006 4.586848 4.969390 13.434565 3.828263 21 C 6.053837 2.197193 1.319030 12.396225 3.519278 22 C 2.308005 6.442334 7.885297 7.758005 4.737200 23 C 7.341409 5.155263 5.028918 14.374548 4.311337 24 C 2.445362 6.791874 8.700605 5.379526 5.486823 25 C 6.483725 1.320611 1.351415 11.976912 4.057462 26 C 3.731033 7.945963 9.762480 4.820352 6.766370 27 C 2.813730 6.650168 8.743809 4.823101 5.550218 28 C 4.860383 8.826932 10.732085 3.501497 7.862265 29 C 4.194769 7.676660 9.811321 3.503990 6.839501 30 C 5.050894 8.710809 10.759155 2.586587 7.899091 31 C 6.443941 9.855413 11.928183 1.159075 9.216236 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977114 2.711328 4.198532 9.386387 2.147920 34 H 3.942461 3.294437 3.912066 10.968079 2.193712 35 H 2.716933 5.306390 7.078380 9.185672 2.804511 36 H 4.009534 5.447974 6.769334 10.941966 2.747255 37 H 3.226819 6.382290 7.832659 10.061118 3.485011 38 H 3.768410 2.024624 4.126310 9.647537 1.926691 39 H 5.185099 3.571820 4.909213 11.367038 2.702149 40 H 7.561202 5.763770 5.176218 14.982997 4.705574 41 H 7.497359 5.199547 5.614906 13.827614 4.698394 42 H 6.355818 3.221359 2.146397 12.959718 3.911462 43 H 3.346880 7.271251 8.608510 7.731106 5.745607 44 H 7.216738 2.096394 2.142592 12.218563 4.891955 45 H 4.091827 8.317165 9.969878 5.620911 7.052500 46 H 2.428335 5.933363 8.087966 5.642346 4.774992 47 H 5.825005 9.759142 11.597090 3.479686 8.836931 48 H 4.821952 7.846535 10.046356 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861834 4.479009 17 C 3.530650 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371312 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872753 5.810379 20 C 4.704767 4.808446 2.431124 4.633138 6.120545 21 C 4.792446 2.524494 3.429983 5.995708 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501127 6.979106 5.285149 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150486 26 C 6.144775 6.621384 8.269689 6.568705 4.715924 27 C 5.179959 5.774576 6.983521 5.293247 4.100222 28 C 7.328222 7.754261 9.364837 7.626027 5.958055 29 C 6.537153 7.042514 8.246540 6.554580 5.481920 30 C 7.501972 7.943338 9.359969 7.624942 6.283418 31 C 8.873259 9.269056 10.655292 8.922746 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997300 35 H 2.149651 4.146339 3.530761 1.086864 2.710148 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745827 3.730919 39 H 3.703446 3.899322 2.122760 3.538919 4.878437 40 H 5.158419 5.039433 3.415549 5.669555 6.460479 41 H 5.578552 5.723182 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749433 6.231320 5.502952 43 H 4.934725 5.316921 7.124215 5.813529 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334587 6.779756 8.538670 6.892014 4.845435 46 H 4.519084 5.192131 6.137566 4.513499 3.686332 47 H 8.268456 8.647567 10.346992 8.606363 6.854277 48 H 6.995148 7.489877 8.494166 6.867085 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400176 4.190245 6.804899 4.131269 4.812847 22 C 6.620175 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705521 1.466535 9.215920 9.074608 25 C 4.521423 4.155543 7.319567 5.120150 4.788865 26 C 9.080988 9.059643 2.503940 10.442278 10.426600 27 C 8.057450 7.472840 2.471646 9.349175 8.840929 28 C 10.267252 10.042525 3.769098 11.619241 11.420361 29 C 9.370689 8.632008 3.747967 10.643833 9.987392 30 C 10.402822 9.856772 4.259227 11.716535 11.226894 31 C 11.743519 11.068666 5.686718 13.041322 12.426943 32 H 2.760638 3.813393 4.307388 3.973679 4.777570 33 H 4.116421 4.455208 3.594583 5.440141 5.706282 34 H 2.947668 4.204134 4.614089 4.235903 5.206717 35 H 4.580979 3.791794 4.031488 5.600573 4.956736 36 H 3.415818 2.923453 5.315202 4.191102 3.782417 37 H 4.580932 4.559247 4.307638 5.533361 5.510790 38 H 3.956533 2.865155 4.874900 5.005958 4.173289 39 H 3.341087 1.079724 6.512562 3.859349 2.144684 40 H 2.146781 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334765 4.694781 7.032581 4.001145 5.209404 43 H 7.531522 8.246993 2.209022 8.875334 9.505988 44 H 5.390807 4.671948 8.060206 5.861198 5.188251 45 H 9.207637 9.455113 2.734136 10.574124 10.798568 46 H 7.291297 6.512879 2.653293 8.536354 7.867813 47 H 11.198416 11.070653 4.643283 12.560335 12.448116 48 H 9.705395 8.710557 4.612886 10.921131 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764669 8.792498 0.000000 24 C 7.847636 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216024 8.073943 0.000000 26 C 8.889413 3.026679 11.028801 1.398222 9.189540 27 C 8.047274 3.762479 9.668254 1.398191 7.930119 28 C 9.956582 4.405713 12.120125 2.416766 10.050997 29 C 9.210079 4.942930 10.891581 2.416757 8.909715 30 C 10.106831 5.207366 12.063344 2.792941 9.928049 31 C 11.354406 6.611673 13.326125 4.220452 11.030660 32 H 4.771388 4.225301 4.816036 5.677280 5.910959 33 H 3.243600 3.768914 6.091359 4.607967 3.877968 34 H 2.645235 4.380467 5.192243 5.889955 4.125361 35 H 6.308976 4.833279 5.727507 4.808718 6.486183 36 H 5.978653 5.788414 4.315969 6.336010 6.422927 37 H 6.866793 4.696289 5.918207 5.337375 7.509299 38 H 3.743991 5.582001 5.059068 5.562385 3.225334 39 H 4.678743 7.179798 3.365265 7.308239 4.239184 40 H 4.578301 8.487902 2.155553 9.943321 5.812651 41 H 5.648282 9.350622 2.135559 9.735987 5.304317 42 H 1.077201 6.800818 4.889300 8.190605 3.140515 43 H 7.491638 1.076197 9.758714 2.940265 8.427013 44 H 3.124390 8.493821 5.744407 8.685436 1.076893 45 H 9.011191 2.731426 11.279803 2.155349 9.531936 46 H 7.442327 4.017644 8.758562 2.137561 7.219945 47 H 10.805598 5.067551 13.111053 3.397110 10.958434 48 H 9.558780 5.880368 11.036003 3.397147 9.038784 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678147 4.915981 6.773048 6.146111 6.979683 34 H 6.899055 6.377826 8.126442 7.687745 8.479574 35 H 6.150579 4.565772 7.074603 5.743906 6.905399 36 H 7.639316 6.260907 8.677013 7.486580 8.615083 37 H 6.509496 5.482754 7.585330 6.720919 7.682287 38 H 6.873422 5.226597 7.725626 6.299101 7.480100 39 H 8.690670 6.897217 9.565425 7.963958 9.247126 40 H 11.112742 10.182983 12.338475 11.505073 12.523703 41 H 11.112529 9.370707 12.031886 10.437427 11.729575 42 H 9.166595 8.548544 10.314480 9.767842 10.593132 43 H 2.920531 4.305733 4.253359 5.305672 5.289060 44 H 9.803754 8.399743 10.562405 9.268782 10.321069 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294424 3.328528 0.000000 34 H 9.846623 2.571643 1.773962 0.000000 35 H 8.141015 3.051659 4.215744 4.674943 0.000000 36 H 9.883098 2.508917 4.709120 4.522772 1.771593 37 H 8.980798 2.482549 4.885740 4.825136 1.768737 38 H 8.647576 4.021465 2.527254 3.475707 3.438399 39 H 10.390673 4.256080 4.486579 4.652263 3.442169 40 H 13.875077 4.513950 6.118343 4.702634 6.487328 41 H 12.865168 5.744473 6.555641 6.209523 5.500874 42 H 11.887788 4.687314 3.638430 2.544113 6.700406 43 H 6.623418 5.160312 4.587262 5.141615 5.891200 44 H 11.334352 6.845356 4.764003 5.173197 7.096413 45 H 4.572043 6.840004 5.867600 6.891187 6.631528 46 H 4.589354 5.530706 4.446541 5.899163 3.688253 47 H 2.664815 8.941152 7.651604 8.952882 8.098470 48 H 2.666825 8.004647 6.646334 8.236592 5.947192 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.023006 4.583689 2.405780 0.000000 40 H 5.021540 6.209501 5.975438 4.938088 0.000000 41 H 4.422089 6.188661 4.731791 2.497905 4.283760 42 H 6.214806 6.991698 4.554507 5.339779 4.212600 43 H 6.831467 5.670334 6.556961 8.231809 9.323955 44 H 7.098661 8.263756 3.744278 4.600379 6.581949 45 H 7.972293 6.748420 7.384646 9.197665 11.157185 46 H 5.406864 4.841038 4.341347 5.882817 9.420572 47 H 9.670481 8.509704 8.744801 10.619200 13.242985 48 H 7.709280 7.107754 6.403226 7.938090 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130535 0.000000 43 H 10.389271 7.447208 0.000000 44 H 5.505684 4.152652 9.280205 0.000000 45 H 11.556814 9.167457 2.264018 10.224199 0.000000 46 H 8.351941 8.004985 4.767162 7.662235 4.279378 47 H 13.080879 11.118336 4.706561 11.477699 2.452031 48 H 10.373795 10.204367 6.322573 9.286082 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339430823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941071283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003246 -0.000001912 2 9 0.000000127 -0.000003715 -0.000001461 3 9 0.000000393 -0.000000406 -0.000001923 4 8 -0.000000025 0.000001422 0.000000469 5 7 -0.000000959 -0.000001948 0.000002892 6 7 0.000000195 0.000000241 -0.000001133 7 7 -0.000000883 -0.000000078 0.000003810 8 7 -0.000001243 -0.000002350 0.000004802 9 7 -0.000000246 0.000005451 0.000002231 10 6 0.000000055 -0.000000392 -0.000000171 11 6 0.000000490 -0.000000683 -0.000002176 12 6 -0.000000451 -0.000002043 0.000001148 13 6 0.000000124 -0.000000411 -0.000000659 14 6 0.000000953 0.000001103 -0.000003406 15 6 0.000000526 -0.000001163 -0.000001901 16 6 0.000000248 -0.000002010 -0.000001372 17 6 0.000000216 0.000001308 -0.000000532 18 6 0.000000168 -0.000000471 -0.000000942 19 6 0.000000141 -0.000002118 -0.000001838 20 6 0.000000306 0.000001311 -0.000000939 21 6 -0.000001058 -0.000003254 0.000003094 22 6 0.000000102 -0.000002684 -0.000001216 23 6 0.000000495 -0.000000401 -0.000001316 24 6 0.000000130 0.000000739 -0.000000283 25 6 -0.000001424 -0.000000783 0.000004696 26 6 0.000000070 0.000000107 -0.000000128 27 6 0.000000085 0.000002592 0.000000304 28 6 -0.000000098 0.000001313 0.000000494 29 6 0.000000119 0.000003849 0.000000911 30 6 -0.000000044 0.000003186 0.000001039 31 6 0.000000041 0.000004619 0.000001626 32 1 0.000000562 -0.000001994 -0.000002767 33 1 -0.000000533 -0.000001675 0.000001659 34 1 -0.000000363 -0.000003361 0.000000512 35 1 0.000000855 0.000002301 -0.000002736 36 1 0.000001026 0.000001338 -0.000003704 37 1 0.000001271 0.000000733 -0.000004750 38 1 -0.000000305 0.000001517 0.000001785 39 1 0.000000223 0.000002613 -0.000000107 40 1 0.000000348 -0.000003438 -0.000002146 41 1 0.000000387 0.000002634 -0.000000784 42 1 -0.000000982 -0.000004594 0.000002516 43 1 0.000000058 -0.000003453 -0.000001192 44 1 -0.000001515 0.000000393 0.000005962 45 1 0.000000034 -0.000001367 -0.000000517 46 1 0.000000169 0.000003110 0.000000161 47 1 -0.000000087 0.000000819 0.000000608 48 1 0.000000056 0.000005339 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001941 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 0.000000041 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.46D-11 DEPred=-1.44D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.69295069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01677 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05601 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0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.830375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597309 2.605473 2 9 0 -3.552196 -0.914109 1.745978 3 9 0 -6.931267 -0.946168 -1.482604 4 8 0 -0.781813 0.289191 -1.229414 5 7 0 -2.155342 1.985556 0.792052 6 7 0 1.555550 -1.055259 0.244775 7 7 0 -1.943819 2.720330 -0.320309 8 7 0 -3.759636 3.467963 0.783489 9 7 0 8.629815 0.828527 -1.738331 10 6 0 -1.498922 -0.196715 -0.124164 11 6 0 -0.868842 -1.561525 0.269903 12 6 0 -1.356875 0.807933 1.038803 13 6 0 -2.968062 -0.400393 -0.484618 14 6 0 -0.773303 -2.487934 -0.938991 15 6 0 0.484343 -1.383565 0.891247 16 6 0 -3.928509 -0.752161 0.455802 17 6 0 -3.410410 -0.241529 -1.794935 18 6 0 2.646543 -0.947027 1.074613 19 6 0 -5.262376 -0.941270 0.156302 20 6 0 -4.740096 -0.422345 -2.148882 21 6 0 -3.247961 2.435151 1.424838 22 6 0 2.385733 -1.203353 2.393205 23 6 0 -5.644070 -0.769089 -1.162315 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930791 3.596655 -0.276123 26 6 0 5.115882 -0.571034 1.249862 27 6 0 4.003011 -0.208055 -0.854882 28 6 0 6.321951 -0.210217 0.681434 29 6 0 5.204989 0.153589 -1.433426 30 6 0 6.373618 0.155415 -0.667384 31 6 0 7.618536 0.527002 -1.258904 32 1 0 -1.530332 -1.997881 1.019772 33 1 0 -0.309799 1.097457 1.110611 34 1 0 -1.677515 0.381420 1.984446 35 1 0 -0.088052 -2.064616 -1.668722 36 1 0 -1.750474 -2.615708 -1.401899 37 1 0 -0.402004 -3.464940 -0.634819 38 1 0 -1.000096 1.231885 -1.316816 39 1 0 -2.680049 0.024203 -2.544443 40 1 0 -5.973701 -1.208785 0.922012 41 1 0 -5.077579 -0.298316 -3.166828 42 1 0 -3.619653 1.987714 2.331484 43 1 0 3.059521 -1.180697 3.232072 44 1 0 -3.048003 4.353613 -1.033074 45 1 0 5.093725 -0.861335 2.290945 46 1 0 3.092509 -0.211955 -1.435517 47 1 0 7.227130 -0.212409 1.271179 48 1 0 5.247068 0.436231 -2.475399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534364 4.239801 6.277420 0.000000 5 N 4.946615 3.356968 6.048018 2.974989 0.000000 6 N 2.557928 5.325655 8.661513 3.073117 4.828747 7 N 5.862470 4.479461 6.298316 2.843794 1.349808 8 N 7.011564 4.491322 5.888886 4.798312 2.184344 9 N 9.333279 12.789784 15.664043 9.440796 11.138275 10 C 3.794059 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172317 6.371270 2.792282 4.991859 15 C 1.745331 4.152661 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579332 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235076 9.913315 4.311659 5.633648 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788277 3.378348 5.783881 4.210948 1.340287 22 C 1.712068 5.980098 10.094283 5.038294 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603876 11.055696 5.099753 6.617459 25 C 6.978937 4.982171 6.172249 4.057856 2.082776 26 C 4.700953 8.689039 12.358839 6.455199 7.721168 27 C 4.959420 8.021479 10.977125 4.825149 6.741634 28 C 6.071266 9.956279 13.448884 7.373209 8.757749 29 C 6.274981 9.377466 12.186082 5.991811 7.904640 30 C 6.752639 10.270832 13.375278 7.178716 8.844351 31 C 8.176440 11.657245 14.625903 8.403766 10.092695 32 H 2.792564 2.406214 6.044674 3.293906 4.038597 33 H 3.253335 3.868233 7.398987 2.520279 2.072735 34 H 3.180018 2.291221 6.433105 3.337617 2.055085 35 H 4.377391 4.998413 6.936509 2.492931 5.170396 36 H 4.823351 4.006341 5.443758 3.067001 5.113606 37 H 3.908477 4.700919 7.049414 3.819856 5.900684 38 H 5.137407 4.527606 6.320617 0.971575 2.519908 39 H 6.387573 4.477586 4.487982 2.324396 3.905691 40 H 6.925843 2.574770 2.601554 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645763 2.961072 5.841380 4.859867 2.124632 43 H 2.445002 6.781913 11.049842 6.068053 6.570666 44 H 7.934095 5.977143 6.585553 4.657649 3.120195 45 H 4.433385 8.663240 12.603465 6.945401 7.930980 46 H 4.880084 7.400475 10.050740 3.912032 6.109915 47 H 6.772712 10.812571 14.442366 8.405221 9.648389 48 H 7.094060 9.852436 12.296688 6.158044 8.238466 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000068 2.252669 0.000000 9 N 7.584628 10.834733 12.916063 0.000000 10 C 3.194216 2.957289 4.400514 10.307665 0.000000 11 C 2.476815 4.454011 5.823763 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365659 1.543369 13 C 4.628600 3.288614 4.147151 11.729996 1.526363 14 C 2.979499 5.373908 6.881703 10.002824 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524482 16 C 5.496481 4.074253 4.236195 12.846178 2.558862 17 C 5.429856 3.619119 4.531066 12.087814 2.539147 18 C 1.374995 6.038770 7.785629 6.845786 4.380059 19 C 6.819453 4.964605 4.700312 14.132048 3.846636 20 C 6.765008 4.586857 4.969366 13.434573 3.828263 21 C 6.053861 2.197193 1.319030 12.396308 3.519270 22 C 2.308005 6.442319 7.885299 7.758008 4.737195 23 C 7.341412 5.155277 5.028902 14.374560 4.311336 24 C 2.445362 6.791895 8.700641 5.379527 5.486834 25 C 6.483742 1.320611 1.351415 11.976987 4.057462 26 C 3.731037 7.945935 9.762469 4.820352 6.766365 27 C 2.813728 6.650262 8.743915 4.823101 5.550256 28 C 4.860385 8.826922 10.732093 3.501498 7.862266 29 C 4.194768 7.676759 9.811436 3.503990 6.839539 30 C 5.050895 8.710856 10.759221 2.586587 7.899112 31 C 6.443942 9.855469 11.928261 1.159075 9.216259 32 H 3.318407 4.922226 5.907713 10.900656 2.133958 33 H 2.977144 2.711323 4.198533 9.386453 2.147920 34 H 3.942488 3.294437 3.912067 10.968137 2.193712 35 H 2.716929 5.306392 7.078368 9.185659 2.804509 36 H 4.009530 5.447983 6.769321 10.941953 2.747255 37 H 3.226804 6.382294 7.832652 10.061081 3.485010 38 H 3.768411 2.024625 4.126304 9.647567 1.926692 39 H 5.185101 3.571821 4.909188 11.367048 2.702150 40 H 7.561206 5.763789 5.176219 14.983015 4.705573 41 H 7.497360 5.199553 5.614877 13.827618 4.698394 42 H 6.355845 3.221359 2.146397 12.959806 3.911449 43 H 3.346880 7.271233 8.608513 7.731110 5.745602 44 H 7.216752 2.096394 2.142592 12.218636 4.891958 45 H 4.091834 8.317091 9.969817 5.620910 7.052480 46 H 2.428330 5.933513 8.088119 5.642345 4.775051 47 H 5.825008 9.759103 11.597069 3.479687 8.836923 48 H 4.821949 7.846679 10.046515 3.484270 7.171981 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861823 4.479011 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371330 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808441 2.431123 4.633135 6.120546 21 C 4.792442 2.524494 3.429967 5.995697 5.366321 22 C 3.902430 4.459461 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501157 6.979114 5.285142 3.571651 25 C 5.581810 3.461678 4.002656 6.489713 6.150486 26 C 6.144779 6.621380 8.269685 6.568720 4.715927 27 C 5.179958 5.774656 6.983548 5.293212 4.100221 28 C 7.328226 7.754271 9.364838 7.626035 5.958057 29 C 6.537152 7.042595 8.246569 6.554546 5.481920 30 C 7.501974 7.943386 9.359985 7.624929 6.283419 31 C 8.873261 9.269109 10.655310 8.922731 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997313 35 H 2.149651 4.146341 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728848 38 H 3.215283 2.419911 2.688825 3.745830 3.730908 39 H 3.703451 3.899317 2.122760 3.538924 4.878437 40 H 5.158416 5.039432 3.415549 5.669541 6.460481 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941070 2.860606 3.749407 6.231303 5.502961 43 H 4.934724 5.316919 7.124213 5.813533 3.485995 44 H 6.437030 4.441220 4.786206 7.210401 7.006831 45 H 6.334594 6.779717 8.538655 6.892048 4.845440 46 H 4.519081 5.192249 6.137608 4.513437 3.686330 47 H 8.268460 8.647557 10.346986 8.606381 6.854279 48 H 6.995146 7.489983 8.494205 6.867034 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400166 4.190220 6.804922 4.131255 4.812819 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521433 4.155536 7.319576 5.120161 4.788860 26 C 9.080988 9.059636 2.503940 10.442279 10.426594 27 C 8.057477 7.472859 2.471646 9.349197 8.840943 28 C 10.267256 10.042521 3.769099 11.619244 11.420358 29 C 9.370717 8.632028 3.747967 10.643856 9.987407 30 C 10.402839 9.856781 4.259228 11.716550 11.226900 31 C 11.743539 11.068677 5.686719 13.041339 12.426951 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594603 5.440141 5.706279 34 H 2.947666 4.204130 4.614114 4.235900 5.206711 35 H 4.580966 3.791785 4.031489 5.600557 4.956725 36 H 3.415801 2.923456 5.315201 4.191084 3.782416 37 H 4.580924 4.559249 4.307631 5.533353 5.510791 38 H 3.956541 2.865164 4.874891 5.005968 4.173298 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334740 4.694746 7.032612 4.001113 5.209362 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390823 4.671949 8.060210 5.861216 5.188255 45 H 9.207626 9.455099 2.734137 10.574116 10.798556 46 H 7.291337 6.512911 2.653294 8.536386 7.867837 47 H 11.198413 11.070644 4.643284 12.560333 12.448108 48 H 9.705433 8.710587 4.612886 10.921162 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764646 8.792500 0.000000 24 C 7.847676 2.534265 9.728023 0.000000 25 C 2.083977 7.644005 5.216028 8.073969 0.000000 26 C 8.889411 3.026677 11.028798 1.398222 9.189516 27 C 8.047376 3.762483 9.668270 1.398191 7.930220 28 C 9.956598 4.405711 12.120124 2.416767 10.050992 29 C 9.210188 4.942934 10.891598 2.416757 8.909824 30 C 10.106898 5.207368 12.063353 2.792942 9.928104 31 C 11.354482 6.611675 13.326136 4.220454 11.030726 32 H 4.771383 4.225300 4.816043 5.677279 5.910961 33 H 3.243603 3.768908 6.091357 4.608004 3.877966 34 H 2.645236 4.380477 5.192238 5.889990 4.125362 35 H 6.308965 4.833285 5.727493 4.808715 6.486177 36 H 5.978636 5.788417 4.315958 6.336006 6.422926 37 H 6.866785 4.696295 5.918203 5.337358 7.509298 38 H 3.743984 5.581978 5.059078 5.562386 3.225332 39 H 4.678716 7.179792 3.365266 7.308239 4.239170 40 H 4.578292 8.487908 2.155553 9.943330 5.812666 41 H 5.648251 9.350620 2.135559 9.735987 5.304307 42 H 1.077201 6.800836 4.889260 8.190652 3.140515 43 H 7.491647 1.076197 9.758716 2.940267 8.427002 44 H 3.124390 8.493806 5.744419 8.685456 1.076893 45 H 9.011143 2.731420 11.279794 2.155350 9.531861 46 H 7.442470 4.017651 8.758587 2.137561 7.220100 47 H 10.805588 5.067548 13.111048 3.397111 10.958398 48 H 9.558926 5.880372 11.036026 3.397147 9.038943 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110294 8.060308 7.484087 8.363947 33 H 5.678139 4.916081 6.773058 6.146210 6.979741 34 H 6.899059 6.377902 8.126459 7.687822 8.479624 35 H 6.150598 4.565737 7.074615 5.743874 6.905389 36 H 7.639330 6.260879 8.677022 7.486552 8.615074 37 H 6.509514 5.482689 7.585336 6.720855 7.682258 38 H 6.873393 5.226651 7.725609 6.299158 7.480121 39 H 8.690661 6.897234 9.565419 7.963976 9.247132 40 H 11.112743 10.183005 12.338480 11.505097 12.523718 41 H 11.112523 9.370717 12.031881 10.437437 11.729578 42 H 9.166605 8.548645 10.314507 9.767950 10.593205 43 H 2.920525 4.305740 4.253356 5.305678 5.289064 44 H 9.803722 8.399843 10.562392 9.268892 10.321121 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294487 3.328523 0.000000 34 H 9.846678 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215753 4.674947 0.000000 36 H 9.883087 2.508916 4.709123 4.522768 1.771593 37 H 8.980765 2.482551 4.885744 4.825139 1.768737 38 H 8.647602 4.021465 2.527248 3.475704 3.438398 39 H 10.390681 4.256090 4.486577 4.652259 3.442165 40 H 13.875094 4.513951 6.118341 4.702630 6.487312 41 H 12.865172 5.744484 6.555638 6.209517 5.500865 42 H 11.887869 4.687303 3.638436 2.544113 6.700390 43 H 6.623422 5.160311 4.587254 5.141623 5.891206 44 H 11.334416 6.845362 4.764000 5.173198 7.096409 45 H 4.572043 6.840011 5.867549 6.891159 6.631566 46 H 4.589354 5.530699 4.446687 5.899268 3.688185 47 H 2.664816 8.941156 7.651591 8.952882 8.098493 48 H 2.666825 8.004641 6.646463 8.236691 5.947140 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783618 0.000000 39 H 3.023020 4.583697 2.405786 0.000000 40 H 5.021518 6.209490 5.975448 4.938089 0.000000 41 H 4.422094 6.188665 4.731800 2.497906 4.283761 42 H 6.214778 6.991684 4.554498 5.339747 4.212571 43 H 6.831470 5.670340 6.556936 8.231802 9.323961 44 H 7.098666 8.263758 3.744278 4.600372 6.581971 45 H 7.972326 6.748474 7.384590 9.197647 11.157178 46 H 5.406814 4.840935 4.341448 5.882848 9.420604 47 H 9.670500 8.509728 8.744767 10.619188 13.242984 48 H 7.709236 7.107664 6.403315 7.938118 11.838671 41 42 43 44 45 41 H 0.000000 42 H 6.130491 0.000000 43 H 10.389269 7.447230 0.000000 44 H 5.505682 4.152652 9.280189 0.000000 45 H 11.556803 9.167424 2.264001 10.224115 0.000000 46 H 8.351959 8.005120 4.767173 7.662392 4.279379 47 H 13.080870 11.118340 4.706554 11.477652 2.452029 48 H 10.373812 10.204507 6.322582 9.286248 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331031504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932671901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1398 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000003619 -0.000002193 2 9 0.000000083 -0.000003739 -0.000001526 3 9 0.000000561 -0.000000400 -0.000001806 4 8 0.000000030 0.000001459 0.000000503 5 7 -0.000000646 -0.000001778 0.000002426 6 7 0.000000537 0.000000171 -0.000001254 7 7 -0.000001129 -0.000000522 0.000003721 8 7 -0.000001528 -0.000002597 0.000004384 9 7 -0.000000042 0.000005637 0.000002169 10 6 0.000000020 -0.000000336 -0.000000422 11 6 0.000000496 -0.000000693 -0.000002101 12 6 -0.000000382 -0.000001789 0.000001196 13 6 0.000000226 -0.000000330 -0.000000821 14 6 0.000000950 0.000000954 -0.000003427 15 6 0.000000099 -0.000000963 -0.000001412 16 6 0.000000028 -0.000002119 -0.000001177 17 6 0.000000257 0.000001275 -0.000000523 18 6 0.000000176 -0.000000710 -0.000000861 19 6 0.000000523 -0.000002094 -0.000001492 20 6 0.000000335 0.000001317 -0.000000879 21 6 -0.000001069 -0.000003027 0.000003483 22 6 0.000000230 -0.000002229 -0.000001373 23 6 0.000000134 -0.000000376 -0.000001820 24 6 0.000000131 0.000000692 -0.000000177 25 6 -0.000001134 -0.000000473 0.000005236 26 6 -0.000000038 0.000000034 -0.000000110 27 6 0.000000164 0.000002685 0.000000241 28 6 0.000000057 0.000001299 0.000000561 29 6 -0.000000077 0.000003903 0.000000870 30 6 -0.000000034 0.000003257 0.000001033 31 6 -0.000000227 0.000004337 0.000001706 32 1 0.000000573 -0.000001964 -0.000002854 33 1 -0.000000562 -0.000001669 0.000001676 34 1 -0.000000412 -0.000003440 0.000000522 35 1 0.000000892 0.000002322 -0.000002771 36 1 0.000001056 0.000001337 -0.000003684 37 1 0.000001265 0.000000760 -0.000004746 38 1 -0.000000433 0.000001453 0.000001776 39 1 0.000000198 0.000002608 -0.000000057 40 1 0.000000215 -0.000003437 -0.000002173 41 1 0.000000406 0.000002611 -0.000000778 42 1 -0.000001012 -0.000004549 0.000002655 43 1 0.000000034 -0.000003420 -0.000001193 44 1 -0.000001456 0.000000296 0.000005944 45 1 0.000000032 -0.000001424 -0.000000562 46 1 0.000000197 0.000003128 0.000000194 47 1 -0.000000093 0.000000795 0.000000579 48 1 0.000000072 0.000005368 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005944 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000057 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 0.00D+00 DEPred=-2.83D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.79986097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46842 0.53158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.669223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597324 2.605475 2 9 0 -3.552193 -0.914090 1.745983 3 9 0 -6.931272 -0.946165 -1.482590 4 8 0 -0.781813 0.289174 -1.229425 5 7 0 -2.155329 1.985558 0.792035 6 7 0 1.555547 -1.055263 0.244779 7 7 0 -1.943814 2.720319 -0.320336 8 7 0 -3.759614 3.467974 0.783475 9 7 0 8.629802 0.828564 -1.738319 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269906 12 6 0 -1.356865 0.807934 1.038791 13 6 0 -2.968062 -0.400396 -0.484618 14 6 0 -0.773307 -2.487948 -0.938983 15 6 0 0.484340 -1.383572 0.891250 16 6 0 -3.928508 -0.752152 0.455807 17 6 0 -3.410412 -0.241544 -1.794936 18 6 0 2.646540 -0.947034 1.074616 19 6 0 -5.262377 -0.941258 0.156311 20 6 0 -4.740100 -0.422358 -2.148878 21 6 0 -3.247939 2.435166 1.424830 22 6 0 2.385732 -1.203364 2.393208 23 6 0 -5.644073 -0.769088 -1.162306 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930780 3.596652 -0.276147 26 6 0 5.115885 -0.571078 1.249854 27 6 0 4.002996 -0.208004 -0.854865 28 6 0 6.321953 -0.210251 0.681427 29 6 0 5.204972 0.153649 -1.433407 30 6 0 6.373609 0.155433 -0.667377 31 6 0 7.618524 0.527030 -1.258894 32 1 0 -1.530337 -1.997881 1.019776 33 1 0 -0.309788 1.097454 1.110592 34 1 0 -1.677503 0.381428 1.984437 35 1 0 -0.088053 -2.064637 -1.668715 36 1 0 -1.750477 -2.615721 -1.401892 37 1 0 -0.402013 -3.464954 -0.634803 38 1 0 -1.000097 1.231867 -1.316836 39 1 0 -2.680051 0.024178 -2.544448 40 1 0 -5.973702 -1.208762 0.922026 41 1 0 -5.077583 -0.298338 -3.166825 42 1 0 -3.619622 1.987741 2.331485 43 1 0 3.059519 -1.180707 3.232074 44 1 0 -3.047995 4.353602 -1.033104 45 1 0 5.093736 -0.861423 2.290925 46 1 0 3.092488 -0.211873 -1.435490 47 1 0 7.227138 -0.212477 1.271163 48 1 0 5.247044 0.436331 -2.475369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946627 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073115 4.828735 7 N 5.862485 4.479452 6.298308 2.843793 1.349808 8 N 7.011573 4.491318 5.888896 4.798316 2.184344 9 N 9.333278 12.789770 15.664038 9.440784 11.138240 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550784 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371274 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194444 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235071 9.913313 4.311661 5.633640 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788284 3.378347 5.783894 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055694 5.099751 6.617443 25 C 6.978951 4.982164 6.172247 4.057857 2.082776 26 C 4.700953 8.689038 12.358840 6.455207 7.721175 27 C 4.959419 8.021462 10.977119 4.825130 6.741585 28 C 6.071266 9.956276 13.448885 7.373213 8.757746 29 C 6.274979 9.377448 12.186075 5.991791 7.904588 30 C 6.752638 10.270820 13.375274 7.178708 8.844322 31 C 8.176439 11.657232 14.625899 8.403755 10.092662 32 H 2.792563 2.406217 6.044670 3.293906 4.038597 33 H 3.253351 3.868233 7.398988 2.520279 2.072735 34 H 3.180025 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998419 6.936517 2.492931 5.170397 36 H 4.823348 4.006351 5.443764 3.066997 5.113608 37 H 3.908467 4.700924 7.049416 3.819856 5.900684 38 H 5.137422 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905696 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645767 2.961078 5.841404 4.859874 2.124632 43 H 2.445002 6.781909 11.049840 6.068060 6.570668 44 H 7.934109 5.977134 6.585546 4.657649 3.120195 45 H 4.433386 8.663246 12.603468 6.945416 7.931010 46 H 4.880081 7.400451 10.050729 3.911996 6.109841 47 H 6.772713 10.812571 14.442369 8.405230 9.648400 48 H 7.094058 9.852413 12.296678 6.158015 8.238396 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834702 12.916020 0.000000 10 C 3.194211 2.957285 4.400517 10.307653 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365630 1.543370 13 C 4.628597 3.288608 4.147157 11.729986 1.526363 14 C 2.979502 5.373905 6.881708 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074244 4.236196 12.846167 2.558862 17 C 5.429854 3.619115 4.531078 12.087808 2.539147 18 C 1.374995 6.038768 7.785619 6.845786 4.380057 19 C 6.819450 4.964595 4.700315 14.132039 3.846636 20 C 6.765007 4.586851 4.969380 13.434569 3.828263 21 C 6.053849 2.197193 1.319030 12.396266 3.519275 22 C 2.308005 6.442326 7.885297 7.758006 4.737197 23 C 7.341410 5.155269 5.028912 14.374554 4.311337 24 C 2.445362 6.791885 8.700623 5.379526 5.486828 25 C 6.483733 1.320611 1.351415 11.976949 4.057462 26 C 3.731035 7.945951 9.762476 4.820352 6.766368 27 C 2.813729 6.650214 8.743860 4.823101 5.550236 28 C 4.860384 8.826928 10.732089 3.501497 7.862265 29 C 4.194768 7.676709 9.811377 3.503990 6.839520 30 C 5.050895 8.710832 10.759187 2.586587 7.899101 31 C 6.443942 9.855441 11.928221 1.159075 9.216247 32 H 3.318408 4.922223 5.907714 10.900657 2.133958 33 H 2.977129 2.711326 4.198532 9.386419 2.147920 34 H 3.942474 3.294437 3.912067 10.968108 2.193712 35 H 2.716930 5.306391 7.078375 9.185666 2.804510 36 H 4.009531 5.447978 6.769329 10.941959 2.747255 37 H 3.226812 6.382292 7.832656 10.061100 3.485010 38 H 3.768411 2.024624 4.126308 9.647552 1.926691 39 H 5.185100 3.571820 4.909202 11.367043 2.702149 40 H 7.561204 5.763779 5.176219 14.983006 4.705574 41 H 7.497359 5.199549 5.614893 13.827616 4.698394 42 H 6.355831 3.221359 2.146397 12.959760 3.911457 43 H 3.346880 7.271242 8.608511 7.731108 5.745604 44 H 7.216745 2.096394 2.142592 12.218599 4.891956 45 H 4.091830 8.317131 9.969849 5.620910 7.052491 46 H 2.428332 5.933435 8.088040 5.642346 4.775020 47 H 5.825006 9.759125 11.597081 3.479686 8.836928 48 H 4.821951 7.846605 10.046433 3.484270 7.171954 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371321 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808444 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501142 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568712 4.715926 27 C 5.179959 5.774614 6.983534 5.293230 4.100222 28 C 7.328224 7.754266 9.364838 7.626030 5.958056 29 C 6.537152 7.042553 8.246554 6.554564 5.481920 30 C 7.501973 7.943362 9.359977 7.624935 6.283418 31 C 8.873260 9.269082 10.655301 8.922739 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614238 34 H 2.714524 1.085801 2.893619 4.194910 2.997307 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669548 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969985 42 H 4.941075 2.860607 3.749422 6.231313 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786202 7.210400 7.006832 45 H 6.334590 6.779738 8.538663 6.892030 4.845437 46 H 4.519082 5.192188 6.137586 4.513469 3.686331 47 H 8.268458 8.647563 10.346989 8.606371 6.854278 48 H 6.995147 7.489928 8.494185 6.867060 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804910 4.131264 4.812835 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705523 1.466535 9.215924 9.074609 25 C 4.521428 4.155540 7.319572 5.120155 4.788862 26 C 9.080988 9.059640 2.503940 10.442279 10.426597 27 C 8.057463 7.472849 2.471646 9.349186 8.840935 28 C 10.267254 10.042523 3.769098 11.619243 11.420360 29 C 9.370703 8.632017 3.747967 10.643844 9.987399 30 C 10.402830 9.856777 4.259227 11.716542 11.226897 31 C 11.743529 11.068671 5.686718 13.041330 12.426946 32 H 2.760639 3.813398 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594593 5.440141 5.706280 34 H 2.947667 4.204132 4.614101 4.235902 5.206714 35 H 4.580973 3.791790 4.031488 5.600565 4.956731 36 H 3.415810 2.923454 5.315201 4.191093 3.782416 37 H 4.580928 4.559248 4.307634 5.533357 5.510790 38 H 3.956537 2.865159 4.874896 5.005962 4.173293 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694766 7.032596 4.001132 5.209386 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390815 4.671948 8.060208 5.861206 5.188253 45 H 9.207632 9.455106 2.734137 10.574120 10.798562 46 H 7.291316 6.512894 2.653293 8.536369 7.867824 47 H 11.198415 11.070649 4.643283 12.560334 12.448113 48 H 9.705413 8.710571 4.612886 10.921146 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792499 0.000000 24 C 7.847655 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216026 8.073956 0.000000 26 C 8.889413 3.026678 11.028800 1.398222 9.189530 27 C 8.047323 3.762480 9.668261 1.398191 7.930168 28 C 9.956591 4.405712 12.120125 2.416766 10.050996 29 C 9.210132 4.942932 10.891589 2.416757 8.909768 30 C 10.106864 5.207367 12.063348 2.792942 9.928076 31 C 11.354443 6.611674 13.326130 4.220453 11.030693 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607985 3.877967 34 H 2.645235 4.380472 5.192241 5.889972 4.125361 35 H 6.308972 4.833282 5.727500 4.808716 6.486180 36 H 5.978645 5.788415 4.315964 6.336008 6.422927 37 H 6.866789 4.696292 5.918205 5.337367 7.509299 38 H 3.743988 5.581990 5.059072 5.562386 3.225333 39 H 4.678731 7.179795 3.365266 7.308239 4.239177 40 H 4.578298 8.487905 2.155553 9.943326 5.812658 41 H 5.648269 9.350621 2.135559 9.735987 5.304313 42 H 1.077201 6.800826 4.889283 8.190628 3.140515 43 H 7.491642 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493814 5.744412 8.685446 1.076893 45 H 9.011168 2.731423 11.279799 2.155349 9.531901 46 H 7.442395 4.017647 8.758574 2.137561 7.220020 47 H 10.805594 5.067549 13.111051 3.397111 10.958418 48 H 9.558850 5.880370 11.036014 3.397147 9.038861 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678144 4.916030 6.773054 6.146159 6.979712 34 H 6.899058 6.377863 8.126451 7.687783 8.479599 35 H 6.150588 4.565755 7.074608 5.743890 6.905394 36 H 7.639322 6.260893 8.677017 7.486566 8.615078 37 H 6.509504 5.482723 7.585332 6.720888 7.682272 38 H 6.873409 5.226623 7.725618 6.299129 7.480111 39 H 8.690666 6.897225 9.565422 7.963966 9.247128 40 H 11.112743 10.182994 12.338478 11.505085 12.523710 41 H 11.112526 9.370712 12.031884 10.437431 11.729576 42 H 9.166600 8.548592 10.314493 9.767894 10.593167 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803739 8.399791 10.562400 9.268835 10.321095 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294455 3.328526 0.000000 34 H 9.846650 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674945 0.000000 36 H 9.883092 2.508917 4.709121 4.522770 1.771593 37 H 8.980782 2.482550 4.885742 4.825138 1.768737 38 H 8.647589 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256084 4.486578 4.652261 3.442167 40 H 13.875086 4.513951 6.118342 4.702632 6.487320 41 H 12.865169 5.744478 6.555639 6.209520 5.500869 42 H 11.887827 4.687310 3.638433 2.544113 6.700399 43 H 6.623420 5.160312 4.587258 5.141619 5.891203 44 H 11.334384 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867576 6.891174 6.631546 46 H 4.589354 5.530703 4.446611 5.899214 3.688220 47 H 2.664816 8.941154 7.651598 8.952883 8.098481 48 H 2.666825 8.004644 6.646396 8.236640 5.947167 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405782 0.000000 40 H 5.021529 6.209496 5.975443 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214794 6.991692 4.554503 5.339765 4.212588 43 H 6.831469 5.670337 6.556949 8.231805 9.323958 44 H 7.098663 8.263757 3.744278 4.600376 6.581960 45 H 7.972308 6.748445 7.384620 9.197656 11.157182 46 H 5.406840 4.840988 4.341396 5.882832 9.420587 47 H 9.670489 8.509715 8.744785 10.619194 13.242985 48 H 7.709259 7.107711 6.403269 7.938103 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130515 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505682 4.152652 9.280197 0.000000 45 H 11.556809 9.167442 2.264010 10.224159 0.000000 46 H 8.351949 8.005050 4.767167 7.662310 4.279379 47 H 13.080874 11.118338 4.706558 11.477678 2.452030 48 H 10.373803 10.204435 6.322577 9.286162 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335023514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936663955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2370 713. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003385 -0.000002005 2 9 0.000000106 -0.000003716 -0.000001517 3 9 0.000000457 -0.000000403 -0.000001882 4 8 0.000000000 0.000001415 0.000000485 5 7 -0.000000944 -0.000001879 0.000002785 6 7 0.000000292 0.000000205 -0.000001215 7 7 -0.000000901 -0.000000268 0.000003767 8 7 -0.000001382 -0.000002532 0.000004705 9 7 -0.000000189 0.000005511 0.000002212 10 6 0.000000034 -0.000000381 -0.000000238 11 6 0.000000456 -0.000000685 -0.000002165 12 6 -0.000000422 -0.000001959 0.000001159 13 6 0.000000156 -0.000000389 -0.000000676 14 6 0.000000956 0.000001054 -0.000003413 15 6 0.000000405 -0.000001077 -0.000001718 16 6 0.000000126 -0.000002058 -0.000001320 17 6 0.000000255 0.000001299 -0.000000508 18 6 0.000000120 -0.000000565 -0.000000952 19 6 0.000000328 -0.000002100 -0.000001719 20 6 0.000000281 0.000001308 -0.000000924 21 6 -0.000001018 -0.000003149 0.000003233 22 6 0.000000122 -0.000002528 -0.000001193 23 6 0.000000367 -0.000000404 -0.000001440 24 6 0.000000184 0.000000735 -0.000000244 25 6 -0.000001323 -0.000000623 0.000004887 26 6 0.000000055 0.000000084 -0.000000101 27 6 0.000000108 0.000002631 0.000000246 28 6 -0.000000035 0.000001327 0.000000481 29 6 0.000000097 0.000003867 0.000000905 30 6 -0.000000012 0.000003224 0.000001014 31 6 -0.000000108 0.000004499 0.000001686 32 1 0.000000575 -0.000001981 -0.000002804 33 1 -0.000000552 -0.000001669 0.000001666 34 1 -0.000000373 -0.000003375 0.000000487 35 1 0.000000866 0.000002304 -0.000002746 36 1 0.000001043 0.000001336 -0.000003694 37 1 0.000001270 0.000000741 -0.000004749 38 1 -0.000000359 0.000001514 0.000001770 39 1 0.000000224 0.000002619 -0.000000106 40 1 0.000000310 -0.000003434 -0.000002174 41 1 0.000000392 0.000002630 -0.000000802 42 1 -0.000000972 -0.000004552 0.000002518 43 1 0.000000056 -0.000003440 -0.000001187 44 1 -0.000001493 0.000000373 0.000005934 45 1 0.000000027 -0.000001381 -0.000000531 46 1 0.000000174 0.000003107 0.000000174 47 1 -0.000000099 0.000000815 0.000000601 48 1 0.000000056 0.000005338 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.14D-11 DEPred=-2.67D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.04615456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 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0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 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3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.704037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597308 2.605472 2 9 0 -3.552196 -0.914111 1.745977 3 9 0 -6.931268 -0.946169 -1.482604 4 8 0 -0.781814 0.289192 -1.229415 5 7 0 -2.155343 1.985556 0.792052 6 7 0 1.555550 -1.055259 0.244775 7 7 0 -1.943822 2.720329 -0.320310 8 7 0 -3.759636 3.467964 0.783492 9 7 0 8.629816 0.828524 -1.738330 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269902 12 6 0 -1.356875 0.807934 1.038803 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773302 -2.487933 -0.938992 15 6 0 0.484343 -1.383564 0.891246 16 6 0 -3.928509 -0.752162 0.455801 17 6 0 -3.410410 -0.241529 -1.794935 18 6 0 2.646543 -0.947026 1.074613 19 6 0 -5.262376 -0.941271 0.156301 20 6 0 -4.740097 -0.422345 -2.148882 21 6 0 -3.247960 2.435152 1.424841 22 6 0 2.385733 -1.203351 2.393205 23 6 0 -5.644070 -0.769090 -1.162315 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930794 3.596655 -0.276121 26 6 0 5.115882 -0.571033 1.249862 27 6 0 4.003011 -0.208056 -0.854883 28 6 0 6.321952 -0.210217 0.681434 29 6 0 5.204990 0.153587 -1.433426 30 6 0 6.373619 0.155413 -0.667384 31 6 0 7.618537 0.527000 -1.258903 32 1 0 -1.530332 -1.997880 1.019771 33 1 0 -0.309800 1.097458 1.110610 34 1 0 -1.677515 0.381420 1.984446 35 1 0 -0.088051 -2.064615 -1.668723 36 1 0 -1.750472 -2.615708 -1.401900 37 1 0 -0.402003 -3.464939 -0.634819 38 1 0 -1.000098 1.231886 -1.316817 39 1 0 -2.680049 0.024204 -2.544443 40 1 0 -5.973701 -1.208786 0.922012 41 1 0 -5.077579 -0.298316 -3.166828 42 1 0 -3.619649 1.987716 2.331488 43 1 0 3.059520 -1.180695 3.232072 44 1 0 -3.048007 4.353612 -1.033073 45 1 0 5.093725 -0.861333 2.290946 46 1 0 3.092510 -0.211957 -1.435518 47 1 0 7.227130 -0.212408 1.271180 48 1 0 5.247070 0.436227 -2.475400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534364 4.239801 6.277420 0.000000 5 N 4.946615 3.356969 6.048019 2.974990 0.000000 6 N 2.557928 5.325655 8.661514 3.073118 4.828748 7 N 5.862470 4.479460 6.298314 2.843794 1.349808 8 N 7.011563 4.491323 5.888889 4.798314 2.184344 9 N 9.333278 12.789785 15.664044 9.440797 11.138277 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172317 6.371271 2.792282 4.991859 15 C 1.745331 4.152661 7.798574 2.983030 4.281209 16 C 5.202570 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235076 9.913315 4.311660 5.633648 19 C 6.509651 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788275 3.378350 5.783885 4.210950 1.340287 22 C 1.712068 5.980097 10.094282 5.038294 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603876 11.055696 5.099755 6.617460 25 C 6.978937 4.982171 6.172248 4.057856 2.082776 26 C 4.700953 8.689039 12.358839 6.455200 7.721169 27 C 4.959420 8.021480 10.977126 4.825151 6.741636 28 C 6.071266 9.956280 13.448885 7.373210 8.757750 29 C 6.274981 9.377467 12.186083 5.991813 7.904642 30 C 6.752639 10.270832 13.375278 7.178718 8.844353 31 C 8.176440 11.657245 14.625904 8.403767 10.092697 32 H 2.792564 2.406214 6.044674 3.293906 4.038597 33 H 3.253335 3.868233 7.398987 2.520279 2.072735 34 H 3.180017 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998413 6.936510 2.492931 5.170397 36 H 4.823351 4.006341 5.443759 3.067001 5.113607 37 H 3.908476 4.700918 7.049414 3.819856 5.900684 38 H 5.137408 4.527606 6.320616 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905691 40 H 6.925842 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645761 2.961076 5.841387 4.859869 2.124632 43 H 2.445002 6.781912 11.049842 6.068054 6.570665 44 H 7.934095 5.977142 6.585551 4.657649 3.120195 45 H 4.433385 8.663239 12.603464 6.945401 7.930980 46 H 4.880084 7.400476 10.050741 3.912034 6.109918 47 H 6.772712 10.812571 14.442367 8.405222 9.648390 48 H 7.094060 9.852437 12.296689 6.158046 8.238470 6 7 8 9 10 6 N 0.000000 7 N 5.178803 0.000000 8 N 7.000069 2.252669 0.000000 9 N 7.584628 10.834737 12.916066 0.000000 10 C 3.194216 2.957288 4.400515 10.307666 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365660 1.543369 13 C 4.628600 3.288612 4.147153 11.729997 1.526363 14 C 2.979498 5.373908 6.881704 10.002823 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524483 16 C 5.496481 4.074251 4.236196 12.846179 2.558862 17 C 5.429856 3.619117 4.531068 12.087815 2.539147 18 C 1.374995 6.038771 7.785629 6.845786 4.380059 19 C 6.819453 4.964603 4.700314 14.132049 3.846636 20 C 6.765009 4.586854 4.969369 13.434575 3.828263 21 C 6.053862 2.197193 1.319030 12.396309 3.519272 22 C 2.308005 6.442319 7.885297 7.758008 4.737195 23 C 7.341412 5.155275 5.028905 14.374561 4.311337 24 C 2.445363 6.791897 8.700642 5.379527 5.486835 25 C 6.483743 1.320611 1.351415 11.976991 4.057462 26 C 3.731037 7.945938 9.762470 4.820352 6.766365 27 C 2.813728 6.650266 8.743917 4.823101 5.550257 28 C 4.860386 8.826925 10.732094 3.501497 7.862267 29 C 4.194768 7.676764 9.811439 3.503990 6.839540 30 C 5.050895 8.710860 10.759224 2.586587 7.899113 31 C 6.443942 9.855473 11.928263 1.159075 9.216260 32 H 3.318407 4.922225 5.907713 10.900656 2.133958 33 H 2.977145 2.711323 4.198533 9.386454 2.147921 34 H 3.942488 3.294437 3.912067 10.968137 2.193712 35 H 2.716928 5.306392 7.078370 9.185658 2.804509 36 H 4.009529 5.447982 6.769323 10.941952 2.747256 37 H 3.226803 6.382294 7.832653 10.061080 3.485010 38 H 3.768413 2.024625 4.126306 9.647571 1.926692 39 H 5.185102 3.571819 4.909190 11.367049 2.702150 40 H 7.561207 5.763787 5.176221 14.983016 4.705573 41 H 7.497360 5.199550 5.614880 13.827620 4.698394 42 H 6.355845 3.221359 2.146397 12.959806 3.911452 43 H 3.346880 7.271233 8.608511 7.731110 5.745602 44 H 7.216753 2.096394 2.142592 12.218641 4.891957 45 H 4.091834 8.317092 9.969816 5.620910 7.052480 46 H 2.428330 5.933517 8.088122 5.642345 4.775052 47 H 5.825009 9.759106 11.597069 3.479687 8.836924 48 H 4.821949 7.846685 10.046520 3.484270 7.171982 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861823 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371330 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366321 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501158 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621380 8.269685 6.568719 4.715927 27 C 5.179958 5.774657 6.983549 5.293211 4.100221 28 C 7.328226 7.754271 9.364839 7.626034 5.958057 29 C 6.537152 7.042596 8.246570 6.554545 5.481920 30 C 7.501974 7.943387 9.359986 7.624928 6.283419 31 C 8.873261 9.269110 10.655311 8.922730 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997312 35 H 2.149651 4.146341 3.530751 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419912 2.688824 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158416 5.039433 3.415549 5.669541 6.460481 41 H 5.578556 5.723178 3.413903 5.318316 6.969986 42 H 4.941072 2.860607 3.749412 6.231306 5.502961 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786205 7.210401 7.006832 45 H 6.334594 6.779716 8.538655 6.892048 4.845440 46 H 4.519081 5.192251 6.137609 4.513436 3.686330 47 H 8.268460 8.647557 10.346986 8.606381 6.854279 48 H 6.995146 7.489985 8.494206 6.867033 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190223 6.804922 4.131258 4.812822 22 C 6.620178 7.215324 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705525 1.466535 9.215929 9.074611 25 C 4.521433 4.155537 7.319577 5.120160 4.788859 26 C 9.080988 9.059637 2.503940 10.442279 10.426595 27 C 8.057478 7.472860 2.471646 9.349198 8.840944 28 C 10.267256 10.042522 3.769099 11.619245 11.420359 29 C 9.370718 8.632029 3.747967 10.643857 9.987408 30 C 10.402840 9.856783 4.259228 11.716550 11.226901 31 C 11.743540 11.068678 5.686719 13.041339 12.426952 32 H 2.760639 3.813402 4.307388 3.973682 4.777579 33 H 4.116421 4.455207 3.594603 5.440141 5.706279 34 H 2.947666 4.204130 4.614113 4.235900 5.206711 35 H 4.580966 3.791787 4.031489 5.600558 4.956726 36 H 3.415801 2.923456 5.315201 4.191085 3.782416 37 H 4.580923 4.559250 4.307630 5.533353 5.510791 38 H 3.956540 2.865162 4.874893 5.005967 4.173297 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334745 4.694751 7.032611 4.001119 5.209368 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390822 4.671947 8.060211 5.861214 5.188253 45 H 9.207626 9.455099 2.734137 10.574115 10.798557 46 H 7.291338 6.512912 2.653294 8.536387 7.867838 47 H 11.198413 11.070645 4.643284 12.560333 12.448109 48 H 9.705434 8.710588 4.612886 10.921163 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764650 8.792499 0.000000 24 C 7.847676 2.534265 9.728024 0.000000 25 C 2.083977 7.644005 5.216027 8.073971 0.000000 26 C 8.889411 3.026677 11.028798 1.398222 9.189518 27 C 8.047377 3.762483 9.668271 1.398191 7.930224 28 C 9.956598 4.405711 12.120125 2.416767 10.050994 29 C 9.210190 4.942934 10.891599 2.416757 8.909829 30 C 10.106899 5.207368 12.063354 2.792942 9.928108 31 C 11.354483 6.611675 13.326137 4.220454 11.030730 32 H 4.771384 4.225301 4.816043 5.677279 5.910961 33 H 3.243602 3.768908 6.091357 4.608004 3.877966 34 H 2.645235 4.380475 5.192238 5.889990 4.125361 35 H 6.308967 4.833285 5.727494 4.808714 6.486178 36 H 5.978638 5.788417 4.315959 6.336005 6.422927 37 H 6.866786 4.696295 5.918203 5.337358 7.509299 38 H 3.743985 5.581979 5.059077 5.562389 3.225332 39 H 4.678719 7.179792 3.365266 7.308240 4.239170 40 H 4.578295 8.487907 2.155553 9.943331 5.812665 41 H 5.648255 9.350620 2.135559 9.735988 5.304307 42 H 1.077201 6.800833 4.889266 8.190651 3.140515 43 H 7.491645 1.076197 9.758716 2.940266 8.427001 44 H 3.124390 8.493806 5.744417 8.685459 1.076893 45 H 9.011141 2.731420 11.279794 2.155350 9.531862 46 H 7.442473 4.017650 8.758588 2.137561 7.220105 47 H 10.805587 5.067548 13.111049 3.397111 10.958400 48 H 9.558929 5.880372 11.036028 3.397147 9.038948 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110294 8.060309 7.484087 8.363947 33 H 5.678140 4.916083 6.773059 6.146212 6.979742 34 H 6.899059 6.377903 8.126459 7.687823 8.479625 35 H 6.150597 4.565736 7.074614 5.743872 6.905388 36 H 7.639329 6.260878 8.677021 7.486551 8.615073 37 H 6.509514 5.482688 7.585335 6.720854 7.682257 38 H 6.873395 5.226655 7.725612 6.299162 7.480124 39 H 8.690662 6.897236 9.565420 7.963978 9.247133 40 H 11.112743 10.183006 12.338480 11.505098 12.523719 41 H 11.112523 9.370719 12.031882 10.437439 11.729579 42 H 9.166603 8.548645 10.314505 9.767951 10.593205 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803724 8.399847 10.562395 9.268897 10.321126 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294488 3.328524 0.000000 34 H 9.846678 2.571640 1.773962 0.000000 35 H 8.141002 3.051660 4.215753 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980764 2.482551 4.885744 4.825138 1.768737 38 H 8.647605 4.021465 2.527249 3.475704 3.438399 39 H 10.390683 4.256089 4.486577 4.652259 3.442166 40 H 13.875095 4.513951 6.118342 4.702631 6.487312 41 H 12.865173 5.744484 6.555638 6.209517 5.500866 42 H 11.887869 4.687305 3.638435 2.544113 6.700393 43 H 6.623421 5.160311 4.587253 5.141622 5.891206 44 H 11.334421 6.845361 4.764000 5.173198 7.096410 45 H 4.572043 6.840011 5.867549 6.891158 6.631566 46 H 4.589354 5.530699 4.446689 5.899269 3.688183 47 H 2.664816 8.941156 7.651591 8.952881 8.098492 48 H 2.666825 8.004641 6.646465 8.236692 5.947139 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783618 0.000000 39 H 3.023020 4.583697 2.405784 0.000000 40 H 5.021519 6.209490 5.975447 4.938088 0.000000 41 H 4.422094 6.188666 4.731798 2.497906 4.283761 42 H 6.214782 6.991687 4.554499 5.339751 4.212578 43 H 6.831470 5.670341 6.556938 8.231802 9.323961 44 H 7.098665 8.263758 3.744278 4.600371 6.581970 45 H 7.972325 6.748473 7.384592 9.197648 11.157178 46 H 5.406813 4.840933 4.341452 5.882850 9.420604 47 H 9.670499 8.509728 8.744770 10.619189 13.242984 48 H 7.709235 7.107662 6.403319 7.938120 11.838673 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389269 7.447226 0.000000 44 H 5.505680 4.152652 9.280188 0.000000 45 H 11.556804 9.167421 2.264000 10.224116 0.000000 46 H 8.351961 8.005122 4.767173 7.662397 4.279379 47 H 13.080871 11.118338 4.706554 11.477655 2.452029 48 H 10.373814 10.204509 6.322582 9.286254 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329941100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931581529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003506 -0.000002174 2 9 0.000000108 -0.000003739 -0.000001423 3 9 0.000000523 -0.000000400 -0.000001819 4 8 0.000000015 0.000001473 0.000000499 5 7 -0.000000604 -0.000001808 0.000002379 6 7 0.000000458 0.000000203 -0.000001241 7 7 -0.000001188 -0.000000325 0.000003738 8 7 -0.000001471 -0.000002419 0.000004424 9 7 0.000000007 0.000005622 0.000002135 10 6 0.000000051 -0.000000346 -0.000000365 11 6 0.000000545 -0.000000674 -0.000002136 12 6 -0.000000375 -0.000001886 0.000001211 13 6 0.000000241 -0.000000314 -0.000000903 14 6 0.000000955 0.000001013 -0.000003431 15 6 0.000000114 -0.000001058 -0.000001484 16 6 0.000000134 -0.000002075 -0.000001202 17 6 0.000000190 0.000001270 -0.000000558 18 6 0.000000258 -0.000000642 -0.000000816 19 6 0.000000325 -0.000002116 -0.000001570 20 6 0.000000392 0.000001316 -0.000000853 21 6 -0.000001134 -0.000003079 0.000003471 22 6 0.000000211 -0.000002348 -0.000001369 23 6 0.000000236 -0.000000357 -0.000001821 24 6 0.000000108 0.000000701 -0.000000221 25 6 -0.000001095 -0.000000693 0.000005103 26 6 0.000000021 0.000000043 -0.000000132 27 6 0.000000194 0.000002688 0.000000249 28 6 0.000000049 0.000001345 0.000000342 29 6 0.000000139 0.000003915 0.000000981 30 6 0.000000088 0.000003283 0.000000973 31 6 -0.000000583 0.000004281 0.000001892 32 1 0.000000556 -0.000001981 -0.000002817 33 1 -0.000000561 -0.000001672 0.000001674 34 1 -0.000000411 -0.000003426 0.000000537 35 1 0.000000873 0.000002310 -0.000002753 36 1 0.000001047 0.000001336 -0.000003689 37 1 0.000001269 0.000000746 -0.000004742 38 1 -0.000000410 0.000001441 0.000001787 39 1 0.000000180 0.000002590 -0.000000036 40 1 0.000000229 -0.000003439 -0.000002138 41 1 0.000000410 0.000002606 -0.000000744 42 1 -0.000001032 -0.000004595 0.000002693 43 1 0.000000033 -0.000003427 -0.000001203 44 1 -0.000001480 0.000000299 0.000005973 45 1 0.000000029 -0.000001443 -0.000000553 46 1 0.000000175 0.000003147 0.000000191 47 1 -0.000000139 0.000000768 0.000000575 48 1 0.000000037 0.000005374 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005973 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000070 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.14D-11 DEPred=-7.70D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.53594604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23415 0.76585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88737 -0.00000 -0.00000 0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 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D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.322951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597319 2.605474 2 9 0 -3.552194 -0.914096 1.745982 3 9 0 -6.931270 -0.946167 -1.482595 4 8 0 -0.781813 0.289179 -1.229422 5 7 0 -2.155334 1.985558 0.792040 6 7 0 1.555548 -1.055262 0.244778 7 7 0 -1.943817 2.720322 -0.320329 8 7 0 -3.759621 3.467971 0.783481 9 7 0 8.629806 0.828552 -1.738323 10 6 0 -1.498921 -0.196719 -0.124169 11 6 0 -0.868843 -1.561529 0.269905 12 6 0 -1.356868 0.807934 1.038794 13 6 0 -2.968062 -0.400395 -0.484618 14 6 0 -0.773305 -2.487944 -0.938985 15 6 0 0.484341 -1.383569 0.891250 16 6 0 -3.928508 -0.752154 0.455805 17 6 0 -3.410411 -0.241540 -1.794936 18 6 0 2.646541 -0.947031 1.074615 19 6 0 -5.262376 -0.941262 0.156308 20 6 0 -4.740098 -0.422355 -2.148880 21 6 0 -3.247945 2.435162 1.424833 22 6 0 2.385732 -1.203359 2.393207 23 6 0 -5.644072 -0.769089 -1.162309 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930785 3.596652 -0.276140 26 6 0 5.115884 -0.571067 1.249856 27 6 0 4.003000 -0.208017 -0.854869 28 6 0 6.321953 -0.210244 0.681429 29 6 0 5.204977 0.153633 -1.433412 30 6 0 6.373612 0.155427 -0.667379 31 6 0 7.618528 0.527021 -1.258897 32 1 0 -1.530336 -1.997880 1.019775 33 1 0 -0.309791 1.097455 1.110597 34 1 0 -1.677506 0.381426 1.984440 35 1 0 -0.088052 -2.064631 -1.668717 36 1 0 -1.750475 -2.615717 -1.401894 37 1 0 -0.402010 -3.464950 -0.634807 38 1 0 -1.000098 1.231872 -1.316831 39 1 0 -2.680050 0.024185 -2.544447 40 1 0 -5.973702 -1.208769 0.922022 41 1 0 -5.077582 -0.298333 -3.166827 42 1 0 -3.619629 1.987735 2.331487 43 1 0 3.059520 -1.180702 3.232074 44 1 0 -3.048000 4.353604 -1.033096 45 1 0 5.093733 -0.861401 2.290930 46 1 0 3.092493 -0.211894 -1.435497 47 1 0 7.227137 -0.212461 1.271167 48 1 0 5.247051 0.436305 -2.475377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946623 3.356965 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661513 3.073116 4.828739 7 N 5.862481 4.479454 6.298308 2.843793 1.349808 8 N 7.011570 4.491319 5.888894 4.798316 2.184344 9 N 9.333278 12.789774 15.664039 9.440788 11.138251 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172321 6.371273 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983032 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235073 9.913314 4.311660 5.633642 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788281 3.378348 5.783893 4.210953 1.340288 22 C 1.712068 5.980095 10.094282 5.038299 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099752 6.617448 25 C 6.978947 4.982165 6.172246 4.057857 2.082776 26 C 4.700953 8.689039 12.358840 6.455205 7.721175 27 C 4.959419 8.021467 10.977120 4.825135 6.741599 28 C 6.071266 9.956277 13.448885 7.373212 8.757749 29 C 6.274980 9.377453 12.186077 5.991797 7.904603 30 C 6.752638 10.270823 13.375275 7.178710 8.844331 31 C 8.176439 11.657236 14.625900 8.403759 10.092672 32 H 2.792564 2.406216 6.044671 3.293906 4.038597 33 H 3.253347 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377387 4.998418 6.936515 2.492932 5.170397 36 H 4.823349 4.006348 5.443763 3.066998 5.113608 37 H 3.908469 4.700923 7.049415 3.819856 5.900684 38 H 5.137418 4.527603 6.320612 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905695 40 H 6.925843 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645765 2.961078 5.841401 4.859873 2.124632 43 H 2.445002 6.781910 11.049841 6.068058 6.570667 44 H 7.934105 5.977135 6.585545 4.657649 3.120195 45 H 4.433386 8.663245 12.603467 6.945413 7.931004 46 H 4.880082 7.400457 10.050732 3.912006 6.109861 47 H 6.772712 10.812572 14.442369 8.405228 9.648399 48 H 7.094059 9.852419 12.296681 6.158023 8.238416 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834713 12.916034 0.000000 10 C 3.194213 2.957286 4.400517 10.307656 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547411 2.418461 3.593634 10.365638 1.543370 13 C 4.628598 3.288608 4.147156 11.729989 1.526363 14 C 2.979501 5.373906 6.881707 10.002829 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496479 4.074245 4.236196 12.846171 2.558862 17 C 5.429855 3.619114 4.531076 12.087809 2.539147 18 C 1.374995 6.038769 7.785622 6.845786 4.380057 19 C 6.819451 4.964596 4.700314 14.132042 3.846636 20 C 6.765008 4.586851 4.969377 13.434570 3.828263 21 C 6.053853 2.197193 1.319030 12.396278 3.519274 22 C 2.308005 6.442325 7.885297 7.758007 4.737197 23 C 7.341411 5.155270 5.028910 14.374556 4.311337 24 C 2.445362 6.791889 8.700629 5.379526 5.486830 25 C 6.483737 1.320611 1.351415 11.976962 4.057462 26 C 3.731035 7.945949 9.762476 4.820352 6.766367 27 C 2.813729 6.650228 8.743876 4.823101 5.550242 28 C 4.860384 8.826929 10.732092 3.501497 7.862266 29 C 4.194768 7.676724 9.811394 3.503990 6.839525 30 C 5.050895 8.710841 10.759198 2.586587 7.899105 31 C 6.443942 9.855451 11.928234 1.159075 9.216250 32 H 3.318408 4.922223 5.907713 10.900656 2.133958 33 H 2.977134 2.711325 4.198532 9.386429 2.147920 34 H 3.942478 3.294437 3.912067 10.968116 2.193712 35 H 2.716929 5.306391 7.078374 9.185663 2.804510 36 H 4.009530 5.447979 6.769327 10.941957 2.747256 37 H 3.226809 6.382292 7.832655 10.061094 3.485010 38 H 3.768412 2.024624 4.126307 9.647558 1.926692 39 H 5.185101 3.571819 4.909199 11.367044 2.702149 40 H 7.561205 5.763780 5.176219 14.983009 4.705574 41 H 7.497359 5.199548 5.614890 13.827616 4.698394 42 H 6.355835 3.221359 2.146397 12.959773 3.911456 43 H 3.346880 7.271240 8.608510 7.731108 5.745604 44 H 7.216748 2.096394 2.142592 12.218613 4.891956 45 H 4.091831 8.317123 9.969842 5.620910 7.052488 46 H 2.428332 5.933457 8.088061 5.642346 4.775028 47 H 5.825007 9.759122 11.597080 3.479686 8.836927 48 H 4.821951 7.846627 10.046456 3.484270 7.171961 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861828 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371323 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810381 20 C 4.704769 4.808443 2.431123 4.633136 6.120546 21 C 4.792444 2.524494 3.429975 5.995703 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501146 6.979111 5.285144 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568713 4.715926 27 C 5.179959 5.774626 6.983538 5.293225 4.100222 28 C 7.328224 7.754269 9.364838 7.626030 5.958056 29 C 6.537152 7.042565 8.246558 6.554559 5.481920 30 C 7.501973 7.943369 9.359979 7.624933 6.283419 31 C 8.873260 9.269090 10.655303 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997308 35 H 2.149651 4.146341 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669547 6.460481 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941074 2.860607 3.749421 6.231312 5.502958 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786202 7.210400 7.006832 45 H 6.334591 6.779733 8.538662 6.892034 4.845438 46 H 4.519082 5.192204 6.137592 4.513461 3.686331 47 H 8.268458 8.647562 10.346989 8.606373 6.854278 48 H 6.995147 7.489943 8.494190 6.867053 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739341 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190232 6.804913 4.131263 4.812832 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705523 1.466535 9.215926 9.074609 25 C 4.521428 4.155539 7.319574 5.120156 4.788861 26 C 9.080989 9.059639 2.503940 10.442279 10.426597 27 C 8.057467 7.472852 2.471646 9.349189 8.840938 28 C 10.267255 10.042523 3.769099 11.619244 11.420360 29 C 9.370707 8.632020 3.747967 10.643847 9.987401 30 C 10.402833 9.856778 4.259227 11.716544 11.226898 31 C 11.743532 11.068673 5.686718 13.041332 12.426948 32 H 2.760639 3.813399 4.307388 3.973681 4.777575 33 H 4.116421 4.455207 3.594596 5.440141 5.706280 34 H 2.947667 4.204132 4.614105 4.235902 5.206714 35 H 4.580971 3.791789 4.031488 5.600563 4.956729 36 H 3.415808 2.923455 5.315201 4.191091 3.782416 37 H 4.580927 4.559249 4.307633 5.533356 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694763 7.032600 4.001130 5.209383 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390815 4.671947 8.060210 5.861207 5.188252 45 H 9.207631 9.455105 2.734137 10.574119 10.798561 46 H 7.291322 6.512898 2.653293 8.536373 7.867827 47 H 11.198415 11.070648 4.643284 12.560334 12.448112 48 H 9.705419 8.710576 4.612886 10.921150 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792499 0.000000 24 C 7.847661 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216025 8.073961 0.000000 26 C 8.889413 3.026678 11.028799 1.398222 9.189528 27 C 8.047338 3.762481 9.668264 1.398191 7.930183 28 C 9.956594 4.405712 12.120125 2.416766 10.050997 29 C 9.210148 4.942933 10.891592 2.416757 8.909785 30 C 10.106874 5.207367 12.063350 2.792942 9.928086 31 C 11.354454 6.611674 13.326132 4.220453 11.030705 32 H 4.771385 4.225301 4.816040 5.677279 5.910960 33 H 3.243601 3.768910 6.091358 4.607991 3.877967 34 H 2.645235 4.380473 5.192240 5.889977 4.125361 35 H 6.308971 4.833283 5.727498 4.808715 6.486180 36 H 5.978644 5.788416 4.315963 6.336007 6.422927 37 H 6.866789 4.696293 5.918204 5.337364 7.509299 38 H 3.743988 5.581987 5.059073 5.562388 3.225333 39 H 4.678729 7.179794 3.365266 7.308239 4.239176 40 H 4.578297 8.487906 2.155553 9.943327 5.812659 41 H 5.648266 9.350620 2.135559 9.735987 5.304311 42 H 1.077201 6.800827 4.889280 8.190634 3.140515 43 H 7.491642 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493812 5.744412 8.685451 1.076893 45 H 9.011162 2.731422 11.279798 2.155349 9.531893 46 H 7.442416 4.017648 8.758577 2.137561 7.220042 47 H 10.805593 5.067549 13.111051 3.397111 10.958415 48 H 9.558871 5.880370 11.036017 3.397147 9.038885 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678144 4.916044 6.773056 6.146173 6.979720 34 H 6.899059 6.377873 8.126454 7.687793 8.479606 35 H 6.150590 4.565750 7.074609 5.743885 6.905392 36 H 7.639324 6.260889 8.677017 7.486562 8.615076 37 H 6.509506 5.482714 7.585332 6.720879 7.682268 38 H 6.873406 5.226632 7.725618 6.299138 7.480115 39 H 8.690665 6.897228 9.565421 7.963969 9.247130 40 H 11.112743 10.182997 12.338479 11.505088 12.523713 41 H 11.112525 9.370713 12.031883 10.437433 11.729577 42 H 9.166602 8.548606 10.314497 9.767909 10.593178 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803737 8.399807 10.562401 9.268853 10.321105 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294464 3.328525 0.000000 34 H 9.846658 2.571641 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674945 0.000000 36 H 9.883090 2.508917 4.709122 4.522770 1.771593 37 H 8.980776 2.482550 4.885743 4.825138 1.768737 38 H 8.647594 4.021465 2.527251 3.475705 3.438399 39 H 10.390678 4.256086 4.486578 4.652260 3.442167 40 H 13.875088 4.513951 6.118342 4.702632 6.487318 41 H 12.865170 5.744480 6.555639 6.209519 5.500868 42 H 11.887839 4.687309 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587256 5.141619 5.891204 44 H 11.334396 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840008 5.867571 6.891171 6.631551 46 H 4.589354 5.530702 4.446631 5.899228 3.688210 47 H 2.664816 8.941155 7.651598 8.952883 8.098483 48 H 2.666825 8.004643 6.646414 8.236654 5.947159 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583694 2.405782 0.000000 40 H 5.021527 6.209494 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731795 2.497905 4.283761 42 H 6.214792 6.991691 4.554503 5.339763 4.212587 43 H 6.831469 5.670338 6.556946 8.231804 9.323959 44 H 7.098663 8.263757 3.744278 4.600374 6.581961 45 H 7.972312 6.748451 7.384614 9.197654 11.157181 46 H 5.406833 4.840974 4.341411 5.882836 9.420592 47 H 9.670491 8.509717 8.744783 10.619193 13.242985 48 H 7.709253 7.107698 6.403283 7.938107 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130513 0.000000 43 H 10.389269 7.447219 0.000000 44 H 5.505681 4.152652 9.280195 0.000000 45 H 11.556808 9.167437 2.264007 10.224150 0.000000 46 H 8.351952 8.005068 4.767168 7.662333 4.279379 47 H 13.080873 11.118339 4.706557 11.477674 2.452030 48 H 10.373805 10.204454 6.322578 9.286187 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333634662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935275100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1579 754. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000003393 -0.000002023 2 9 0.000000091 -0.000003711 -0.000001564 3 9 0.000000438 -0.000000406 -0.000001890 4 8 0.000000016 0.000001430 0.000000479 5 7 -0.000000930 -0.000001888 0.000002815 6 7 0.000000331 0.000000209 -0.000001174 7 7 -0.000000915 -0.000000324 0.000003795 8 7 -0.000001343 -0.000002503 0.000004667 9 7 -0.000000170 0.000005525 0.000002207 10 6 0.000000007 -0.000000382 -0.000000260 11 6 0.000000469 -0.000000693 -0.000002132 12 6 -0.000000436 -0.000001912 0.000001150 13 6 0.000000125 -0.000000401 -0.000000658 14 6 0.000000948 0.000001035 -0.000003406 15 6 0.000000392 -0.000001081 -0.000001707 16 6 0.000000144 -0.000002062 -0.000001289 17 6 0.000000293 0.000001300 -0.000000483 18 6 0.000000120 -0.000000572 -0.000000936 19 6 0.000000369 -0.000002097 -0.000001688 20 6 0.000000274 0.000001314 -0.000000957 21 6 -0.000000980 -0.000003169 0.000003178 22 6 0.000000146 -0.000002507 -0.000001266 23 6 0.000000349 -0.000000408 -0.000001433 24 6 0.000000112 0.000000721 -0.000000247 25 6 -0.000001397 -0.000000567 0.000004906 26 6 0.000000096 0.000000088 -0.000000099 27 6 0.000000132 0.000002645 0.000000225 28 6 -0.000000018 0.000001334 0.000000443 29 6 0.000000102 0.000003867 0.000000929 30 6 -0.000000027 0.000003214 0.000001033 31 6 -0.000000134 0.000004484 0.000001695 32 1 0.000000580 -0.000001977 -0.000002816 33 1 -0.000000539 -0.000001674 0.000001667 34 1 -0.000000376 -0.000003386 0.000000500 35 1 0.000000877 0.000002312 -0.000002757 36 1 0.000001039 0.000001337 -0.000003696 37 1 0.000001269 0.000000747 -0.000004751 38 1 -0.000000362 0.000001499 0.000001770 39 1 0.000000227 0.000002621 -0.000000115 40 1 0.000000304 -0.000003434 -0.000002177 41 1 0.000000391 0.000002629 -0.000000806 42 1 -0.000000977 -0.000004558 0.000002529 43 1 0.000000060 -0.000003438 -0.000001178 44 1 -0.000001486 0.000000362 0.000005942 45 1 0.000000021 -0.000001387 -0.000000518 46 1 0.000000173 0.000003107 0.000000179 47 1 -0.000000115 0.000000813 0.000000598 48 1 0.000000051 0.000005336 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 6.82D-12 DEPred=-3.32D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.50628527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80644 0.19356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.756105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597316 2.605474 2 9 0 -3.552195 -0.914099 1.745980 3 9 0 -6.931270 -0.946168 -1.482597 4 8 0 -0.781813 0.289182 -1.229421 5 7 0 -2.155336 1.985557 0.792042 6 7 0 1.555548 -1.055261 0.244777 7 7 0 -1.943819 2.720323 -0.320325 8 7 0 -3.759624 3.467970 0.783485 9 7 0 8.629808 0.828546 -1.738324 10 6 0 -1.498921 -0.196718 -0.124168 11 6 0 -0.868843 -1.561528 0.269904 12 6 0 -1.356869 0.807934 1.038796 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487941 -0.938987 15 6 0 0.484341 -1.383568 0.891249 16 6 0 -3.928509 -0.752156 0.455804 17 6 0 -3.410411 -0.241538 -1.794936 18 6 0 2.646541 -0.947030 1.074615 19 6 0 -5.262376 -0.941264 0.156307 20 6 0 -4.740098 -0.422353 -2.148881 21 6 0 -3.247947 2.435161 1.424836 22 6 0 2.385732 -1.203357 2.393207 23 6 0 -5.644072 -0.769090 -1.162311 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930787 3.596653 -0.276135 26 6 0 5.115884 -0.571060 1.249857 27 6 0 4.003003 -0.208026 -0.854872 28 6 0 6.321952 -0.210238 0.681430 29 6 0 5.204980 0.153623 -1.433415 30 6 0 6.373614 0.155424 -0.667380 31 6 0 7.618530 0.527016 -1.258898 32 1 0 -1.530335 -1.997880 1.019774 33 1 0 -0.309793 1.097456 1.110599 34 1 0 -1.677508 0.381425 1.984441 35 1 0 -0.088051 -2.064628 -1.668718 36 1 0 -1.750474 -2.615715 -1.401895 37 1 0 -0.402008 -3.464947 -0.634810 38 1 0 -1.000099 1.231875 -1.316829 39 1 0 -2.680050 0.024188 -2.544446 40 1 0 -5.973702 -1.208772 0.922019 41 1 0 -5.077581 -0.298330 -3.166827 42 1 0 -3.619631 1.987732 2.331489 43 1 0 3.059519 -1.180700 3.232073 44 1 0 -3.048003 4.353606 -1.033091 45 1 0 5.093731 -0.861387 2.290934 46 1 0 3.092497 -0.211907 -1.435502 47 1 0 7.227135 -0.212450 1.271170 48 1 0 5.247055 0.436288 -2.475382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946621 3.356965 6.048020 2.974991 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828741 7 N 5.862478 4.479454 6.298309 2.843793 1.349808 8 N 7.011568 4.491320 5.888895 4.798316 2.184344 9 N 9.333277 12.789776 15.664040 9.440790 11.138257 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550779 2.878361 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172321 6.371273 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983032 4.281208 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235074 9.913314 4.311660 5.633644 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788279 3.378349 5.783893 4.210953 1.340288 22 C 1.712068 5.980096 10.094282 5.038298 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055695 5.099753 6.617451 25 C 6.978945 4.982166 6.172247 4.057858 2.082776 26 C 4.700953 8.689039 12.358840 6.455205 7.721174 27 C 4.959419 8.021470 10.977122 4.825139 6.741607 28 C 6.071266 9.956278 13.448885 7.373212 8.757749 29 C 6.274980 9.377456 12.186079 5.991801 7.904612 30 C 6.752638 10.270825 13.375276 7.178712 8.844336 31 C 8.176439 11.657237 14.625901 8.403761 10.092678 32 H 2.792564 2.406216 6.044671 3.293906 4.038597 33 H 3.253344 3.868233 7.398988 2.520279 2.072735 34 H 3.180021 2.291221 6.433107 3.337617 2.055085 35 H 4.377387 4.998417 6.936514 2.492932 5.170397 36 H 4.823349 4.006347 5.443762 3.066998 5.113608 37 H 3.908471 4.700922 7.049415 3.819856 5.900684 38 H 5.137417 4.527604 6.320612 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905695 40 H 6.925842 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645763 2.961079 5.841401 4.859873 2.124632 43 H 2.445002 6.781910 11.049841 6.068057 6.570666 44 H 7.934103 5.977136 6.585546 4.657650 3.120195 45 H 4.433385 8.663243 12.603467 6.945411 7.930999 46 H 4.880082 7.400461 10.050734 3.912012 6.109873 47 H 6.772712 10.812572 14.442368 8.405227 9.648397 48 H 7.094059 9.852423 12.296683 6.158028 8.238428 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584627 10.834720 12.916041 0.000000 10 C 3.194214 2.957286 4.400517 10.307659 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547413 2.418461 3.593634 10.365643 1.543370 13 C 4.628598 3.288608 4.147156 11.729990 1.526363 14 C 2.979500 5.373906 6.881707 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074246 4.236196 12.846172 2.558862 17 C 5.429855 3.619114 4.531076 12.087811 2.539147 18 C 1.374995 6.038770 7.785623 6.845786 4.380058 19 C 6.819452 4.964596 4.700315 14.132043 3.846636 20 C 6.765008 4.586851 4.969378 13.434571 3.828263 21 C 6.053855 2.197193 1.319030 12.396285 3.519274 22 C 2.308005 6.442324 7.885296 7.758006 4.737196 23 C 7.341411 5.155270 5.028910 14.374557 4.311337 24 C 2.445362 6.791892 8.700632 5.379526 5.486831 25 C 6.483739 1.320611 1.351415 11.976969 4.057462 26 C 3.731036 7.945948 9.762474 4.820352 6.766367 27 C 2.813729 6.650238 8.743885 4.823101 5.550245 28 C 4.860385 8.826930 10.732092 3.501497 7.862266 29 C 4.194768 7.676734 9.811404 3.503989 6.839529 30 C 5.050895 8.710846 10.759204 2.586587 7.899106 31 C 6.443942 9.855457 11.928240 1.159075 9.216253 32 H 3.318408 4.922223 5.907714 10.900656 2.133958 33 H 2.977136 2.711325 4.198532 9.386434 2.147920 34 H 3.942480 3.294437 3.912067 10.968120 2.193712 35 H 2.716929 5.306392 7.078374 9.185661 2.804510 36 H 4.009530 5.447979 6.769328 10.941955 2.747256 37 H 3.226808 6.382292 7.832655 10.061090 3.485010 38 H 3.768413 2.024625 4.126308 9.647562 1.926692 39 H 5.185101 3.571819 4.909199 11.367046 2.702149 40 H 7.561206 5.763780 5.176220 14.983010 4.705574 41 H 7.497359 5.199548 5.614890 13.827617 4.698394 42 H 6.355837 3.221359 2.146397 12.959779 3.911456 43 H 3.346880 7.271239 8.608509 7.731108 5.745603 44 H 7.216749 2.096394 2.142592 12.218620 4.891957 45 H 4.091831 8.317117 9.969836 5.620910 7.052487 46 H 2.428331 5.933471 8.088075 5.642345 4.775034 47 H 5.825007 9.759120 11.597077 3.479686 8.836927 48 H 4.821950 7.846640 10.046471 3.484270 7.171966 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861827 4.479010 17 C 3.530652 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810381 20 C 4.704769 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429975 5.995703 5.366319 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914444 5.501149 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621383 8.269687 6.568714 4.715926 27 C 5.179959 5.774633 6.983541 5.293222 4.100222 28 C 7.328225 7.754269 9.364839 7.626031 5.958056 29 C 6.537152 7.042571 8.246561 6.554556 5.481920 30 C 7.501973 7.943373 9.359981 7.624932 6.283419 31 C 8.873260 9.269094 10.655305 8.922734 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538923 4.878437 40 H 5.158418 5.039433 3.415549 5.669546 6.460481 41 H 5.578555 5.723179 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749421 6.231311 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334592 6.779729 8.538660 6.892037 4.845438 46 H 4.519082 5.192214 6.137596 4.513455 3.686331 47 H 8.268458 8.647561 10.346988 8.606374 6.854278 48 H 6.995146 7.489952 8.494194 6.867048 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739341 0.000000 19 C 1.380095 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190232 6.804915 4.131263 4.812832 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870664 7.705524 1.466535 9.215927 9.074610 25 C 4.521429 4.155539 7.319575 5.120156 4.788861 26 C 9.080989 9.059639 2.503940 10.442279 10.426597 27 C 8.057470 7.472854 2.471646 9.349191 8.840939 28 C 10.267255 10.042523 3.769099 11.619244 11.420360 29 C 9.370709 8.632022 3.747967 10.643850 9.987403 30 C 10.402834 9.856779 4.259227 11.716546 11.226899 31 C 11.743534 11.068674 5.686718 13.041334 12.426949 32 H 2.760639 3.813399 4.307388 3.973681 4.777576 33 H 4.116421 4.455207 3.594597 5.440141 5.706280 34 H 2.947667 4.204132 4.614106 4.235902 5.206713 35 H 4.580970 3.791789 4.031488 5.600563 4.956729 36 H 3.415807 2.923455 5.315201 4.191090 3.782416 37 H 4.580926 4.559249 4.307632 5.533356 5.510791 38 H 3.956537 2.865159 4.874896 5.005963 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694763 7.032601 4.001131 5.209383 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390816 4.671947 8.060211 5.861208 5.188252 45 H 9.207630 9.455103 2.734137 10.574118 10.798560 46 H 7.291325 6.512901 2.653294 8.536376 7.867830 47 H 11.198415 11.070648 4.643283 12.560334 12.448111 48 H 9.705422 8.710579 4.612886 10.921153 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792499 0.000000 24 C 7.847664 2.534264 9.728023 0.000000 25 C 2.083977 7.644008 5.216026 8.073964 0.000000 26 C 8.889412 3.026677 11.028799 1.398222 9.189527 27 C 8.047346 3.762481 9.668265 1.398191 7.930193 28 C 9.956594 4.405712 12.120125 2.416767 10.050997 29 C 9.210157 4.942933 10.891594 2.416757 8.909796 30 C 10.106879 5.207367 12.063351 2.792942 9.928092 31 C 11.354460 6.611674 13.326133 4.220453 11.030711 32 H 4.771385 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607994 3.877967 34 H 2.645235 4.380473 5.192240 5.889980 4.125361 35 H 6.308971 4.833283 5.727498 4.808715 6.486180 36 H 5.978644 5.788416 4.315962 6.336006 6.422927 37 H 6.866789 4.696293 5.918204 5.337362 7.509299 38 H 3.743988 5.581986 5.059073 5.562389 3.225333 39 H 4.678728 7.179793 3.365266 7.308239 4.239175 40 H 4.578298 8.487906 2.155553 9.943328 5.812660 41 H 5.648266 9.350620 2.135559 9.735987 5.304311 42 H 1.077201 6.800827 4.889280 8.190637 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744413 8.685454 1.076893 45 H 9.011157 2.731422 11.279797 2.155349 9.531886 46 H 7.442428 4.017648 8.758580 2.137561 7.220057 47 H 10.805591 5.067549 13.111050 3.397110 10.958413 48 H 9.558884 5.880371 11.036020 3.397147 9.038900 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678143 4.916052 6.773057 6.146182 6.979725 34 H 6.899059 6.377880 8.126455 7.687800 8.479610 35 H 6.150591 4.565746 7.074610 5.743882 6.905391 36 H 7.639325 6.260886 8.677018 7.486559 8.615075 37 H 6.509507 5.482708 7.585332 6.720873 7.682265 38 H 6.873405 5.226638 7.725618 6.299145 7.480118 39 H 8.690664 6.897230 9.565421 7.963971 9.247131 40 H 11.112743 10.182999 12.338479 11.505091 12.523714 41 H 11.112525 9.370715 12.031883 10.437435 11.729578 42 H 9.166601 8.548614 10.314498 9.767918 10.593183 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803735 8.399817 10.562401 9.268864 10.321111 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294469 3.328525 0.000000 34 H 9.846662 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215750 4.674945 0.000000 36 H 9.883089 2.508917 4.709122 4.522769 1.771593 37 H 8.980773 2.482550 4.885743 4.825138 1.768737 38 H 8.647598 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256086 4.486578 4.652260 3.442167 40 H 13.875090 4.513951 6.118342 4.702632 6.487317 41 H 12.865171 5.744480 6.555639 6.209519 5.500868 42 H 11.887844 4.687309 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587255 5.141619 5.891204 44 H 11.334403 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840009 5.867566 6.891168 6.631554 46 H 4.589354 5.530701 4.446644 5.899237 3.688204 47 H 2.664816 8.941155 7.651596 8.952883 8.098485 48 H 2.666825 8.004643 6.646425 8.236662 5.947155 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023016 4.583694 2.405782 0.000000 40 H 5.021525 6.209494 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731795 2.497905 4.283761 42 H 6.214792 6.991691 4.554503 5.339762 4.212587 43 H 6.831469 5.670339 6.556945 8.231804 9.323959 44 H 7.098664 8.263758 3.744278 4.600374 6.581962 45 H 7.972315 6.748456 7.384610 9.197653 11.157181 46 H 5.406828 4.840965 4.341421 5.882839 9.420595 47 H 9.670493 8.509719 8.744781 10.619192 13.242985 48 H 7.709249 7.107690 6.403291 7.938110 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130512 0.000000 43 H 10.389269 7.447219 0.000000 44 H 5.505681 4.152652 9.280193 0.000000 45 H 11.556807 9.167432 2.264006 10.224144 0.000000 46 H 8.351954 8.005080 4.767169 7.662348 4.279379 47 H 13.080873 11.118337 4.706556 11.477671 2.452030 48 H 10.373807 10.204466 6.322579 9.286203 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332561863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934202314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2464 978. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000003399 -0.000002003 2 9 0.000000070 -0.000003676 -0.000001693 3 9 0.000000417 -0.000000401 -0.000001908 4 8 0.000000038 0.000001392 0.000000467 5 7 -0.000001172 -0.000001910 0.000003058 6 7 0.000000264 0.000000212 -0.000001198 7 7 -0.000000738 -0.000000457 0.000003751 8 7 -0.000001281 -0.000002656 0.000004779 9 7 -0.000000218 0.000005528 0.000002228 10 6 -0.000000035 -0.000000399 -0.000000215 11 6 0.000000426 -0.000000692 -0.000002128 12 6 -0.000000462 -0.000001889 0.000001134 13 6 0.000000059 -0.000000441 -0.000000522 14 6 0.000000951 0.000001040 -0.000003402 15 6 0.000000483 -0.000001067 -0.000001741 16 6 0.000000092 -0.000002072 -0.000001291 17 6 0.000000388 0.000001298 -0.000000418 18 6 0.000000003 -0.000000589 -0.000001010 19 6 0.000000492 -0.000002060 -0.000001703 20 6 0.000000190 0.000001302 -0.000001022 21 6 -0.000000850 -0.000003152 0.000003086 22 6 0.000000121 -0.000002543 -0.000001140 23 6 0.000000347 -0.000000443 -0.000001247 24 6 0.000000148 0.000000728 -0.000000255 25 6 -0.000001583 -0.000000398 0.000004896 26 6 0.000000242 0.000000064 -0.000000064 27 6 0.000000157 0.000002711 0.000000110 28 6 0.000000014 0.000001359 0.000000246 29 6 0.000000273 0.000003917 0.000001026 30 6 0.000000001 0.000003229 0.000001023 31 6 -0.000000288 0.000004428 0.000001769 32 1 0.000000596 -0.000001969 -0.000002827 33 1 -0.000000532 -0.000001673 0.000001664 34 1 -0.000000355 -0.000003358 0.000000447 35 1 0.000000876 0.000002306 -0.000002755 36 1 0.000001043 0.000001337 -0.000003696 37 1 0.000001269 0.000000744 -0.000004751 38 1 -0.000000365 0.000001538 0.000001747 39 1 0.000000258 0.000002627 -0.000000169 40 1 0.000000326 -0.000003415 -0.000002218 41 1 0.000000384 0.000002631 -0.000000858 42 1 -0.000000928 -0.000004500 0.000002426 43 1 0.000000081 -0.000003438 -0.000001157 44 1 -0.000001475 0.000000378 0.000005901 45 1 0.000000008 -0.000001432 -0.000000509 46 1 0.000000138 0.000003128 0.000000195 47 1 -0.000000154 0.000000774 0.000000589 48 1 0.000000019 0.000005357 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001944 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 0.000000067 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -5.96D-11 DEPred=-1.76D-12 R= 3.39D+01 Trust test= 3.39D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.56833204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 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R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.586813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597351 2.605478 2 9 0 -3.552189 -0.914051 1.745994 3 9 0 -6.931279 -0.946159 -1.482566 4 8 0 -0.781811 0.289144 -1.229444 5 7 0 -2.155307 1.985561 0.792006 6 7 0 1.555541 -1.055270 0.244785 7 7 0 -1.943804 2.720302 -0.320379 8 7 0 -3.759580 3.467990 0.783450 9 7 0 8.629779 0.828629 -1.738299 10 6 0 -1.498916 -0.196733 -0.124179 11 6 0 -0.868849 -1.561542 0.269911 12 6 0 -1.356847 0.807936 1.038769 13 6 0 -2.968061 -0.400402 -0.484618 14 6 0 -0.773314 -2.487972 -0.938967 15 6 0 0.484335 -1.383584 0.891256 16 6 0 -3.928507 -0.752132 0.455817 17 6 0 -3.410414 -0.241572 -1.794937 18 6 0 2.646535 -0.947046 1.074621 19 6 0 -5.262378 -0.941233 0.156329 20 6 0 -4.740105 -0.422382 -2.148873 21 6 0 -3.247901 2.435189 1.424813 22 6 0 2.385729 -1.203385 2.393212 23 6 0 -5.644078 -0.769086 -1.162291 24 6 0 3.940025 -0.573323 0.493296 25 6 0 -2.930761 3.596645 -0.276187 26 6 0 5.115891 -0.571156 1.249840 27 6 0 4.002971 -0.207915 -0.854834 28 6 0 6.321955 -0.210313 0.681416 29 6 0 5.204943 0.153756 -1.433373 30 6 0 6.373594 0.155465 -0.667363 31 6 0 7.618505 0.527079 -1.258877 32 1 0 -1.530346 -1.997880 1.019785 33 1 0 -0.309767 1.097450 1.110557 34 1 0 -1.677479 0.381442 1.984423 35 1 0 -0.088054 -2.064675 -1.668701 36 1 0 -1.750484 -2.615744 -1.401878 37 1 0 -0.402028 -3.464978 -0.634776 38 1 0 -1.000099 1.231835 -1.316871 39 1 0 -2.680054 0.024130 -2.544457 40 1 0 -5.973703 -1.208717 0.922050 41 1 0 -5.077591 -0.298380 -3.166821 42 1 0 -3.619573 1.987782 2.331482 43 1 0 3.059518 -1.180726 3.232078 44 1 0 -3.047983 4.353583 -1.033156 45 1 0 5.093755 -0.861579 2.290889 46 1 0 3.092451 -0.211728 -1.435443 47 1 0 7.227152 -0.212599 1.271134 48 1 0 5.247002 0.436509 -2.475316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710919 4.673637 0.000000 4 O 4.534390 4.239800 6.277420 0.000000 5 N 4.946646 3.356951 6.048021 2.974993 0.000000 6 N 2.557928 5.325643 8.661510 3.073111 4.828716 7 N 5.862510 4.479434 6.298295 2.843793 1.349808 8 N 7.011588 4.491301 5.888906 4.798324 2.184344 9 N 9.333275 12.789745 15.664029 9.440763 11.138179 10 C 3.794077 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130236 6.340578 2.383418 3.809134 12 C 3.550803 2.878356 6.364611 2.396790 1.444033 13 C 4.967956 2.362345 4.123208 2.410380 2.825448 14 C 3.952952 4.172336 6.371281 2.792280 4.991861 15 C 1.745330 4.152657 7.798570 2.983038 4.281203 16 C 5.202575 1.353659 3.579331 3.718341 3.279059 17 C 6.194447 3.607010 3.604234 2.740620 3.636989 18 C 2.535219 6.235062 9.913310 4.311663 5.633626 19 C 6.509651 2.335063 2.339067 4.848678 4.315564 20 C 7.344472 4.101569 2.349372 4.125495 4.596535 21 C 5.788296 3.378336 5.783912 4.210961 1.340287 22 C 1.712069 5.980090 10.094279 5.038312 5.775314 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603855 11.055690 5.099747 6.617416 25 C 6.978973 4.982144 6.172241 4.057863 2.082776 26 C 4.700954 8.689036 12.358842 6.455219 7.721188 27 C 4.959416 8.021432 10.977106 4.825094 6.741499 28 C 6.071266 9.956269 13.448885 7.373218 8.757744 29 C 6.274977 9.377416 12.186062 5.991756 7.904499 30 C 6.752636 10.270799 13.375267 7.178692 8.844273 31 C 8.176436 11.657208 14.625890 8.403736 10.092606 32 H 2.792563 2.406223 6.044663 3.293906 4.038596 33 H 3.253380 3.868231 7.398989 2.520276 2.072736 34 H 3.180034 2.291220 6.433114 3.337616 2.055085 35 H 4.377377 4.998430 6.936530 2.492932 5.170399 36 H 4.823341 4.006370 5.443773 3.066991 5.113611 37 H 3.908450 4.700936 7.049419 3.819856 5.900684 38 H 5.137448 4.527596 6.320601 0.971576 2.519915 39 H 6.387582 4.477586 4.487983 2.324396 3.905709 40 H 6.925841 2.574771 2.601551 5.816207 4.980007 41 H 8.292879 5.180893 2.586985 4.748930 5.424798 42 H 5.645771 2.961076 5.841435 4.859882 2.124632 43 H 2.445003 6.781904 11.049837 6.068072 6.570671 44 H 7.934134 5.977112 6.585531 4.657653 3.120195 45 H 4.433387 8.663256 12.603474 6.945444 7.931063 46 H 4.880076 7.400408 10.050710 3.911933 6.109712 47 H 6.772714 10.812572 14.442373 8.405244 9.648420 48 H 7.094056 9.852372 12.296660 6.157962 8.238273 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000039 2.252669 0.000000 9 N 7.584626 10.834648 12.915946 0.000000 10 C 3.194202 2.957281 4.400521 10.307629 0.000000 11 C 2.476814 4.454005 5.823765 9.998488 1.554026 12 C 3.547386 2.418460 3.593634 10.365579 1.543370 13 C 4.628591 3.288598 4.147163 11.729968 1.526363 14 C 2.979508 5.373902 6.881714 10.002847 2.537747 15 C 1.293521 4.919940 6.446721 8.840629 2.524483 16 C 5.496472 4.074228 4.236191 12.846148 2.558862 17 C 5.429851 3.619111 4.531098 12.087795 2.539147 18 C 1.374995 6.038765 7.785604 6.845784 4.380052 19 C 6.819446 4.964577 4.700312 14.132022 3.846636 20 C 6.765005 4.586846 4.969401 13.434560 3.828264 21 C 6.053827 2.197193 1.319030 12.396193 3.519280 22 C 2.308006 6.442341 7.885296 7.758004 4.737202 23 C 7.341407 5.155257 5.028922 14.374542 4.311337 24 C 2.445362 6.791868 8.700592 5.379524 5.486819 25 C 6.483720 1.320611 1.351415 11.976885 4.057462 26 C 3.731032 7.945979 9.762489 4.820351 6.766373 27 C 2.813732 6.650130 8.743766 4.823100 5.550202 28 C 4.860382 8.826940 10.732086 3.501496 7.862264 29 C 4.194770 7.676620 9.811275 3.503989 6.839485 30 C 5.050894 8.710792 10.759130 2.586586 7.899083 31 C 6.443940 9.855392 11.928154 1.159075 9.216225 32 H 3.318409 4.922218 5.907712 10.900657 2.133957 33 H 2.977103 2.711329 4.198531 9.386359 2.147920 34 H 3.942448 3.294436 3.912066 10.968053 2.193712 35 H 2.716934 5.306391 7.078384 9.185678 2.804512 36 H 4.009535 5.447972 6.769338 10.941971 2.747256 37 H 3.226824 6.382289 7.832660 10.061132 3.485011 38 H 3.768410 2.024626 4.126314 9.647525 1.926691 39 H 5.185097 3.571825 4.909228 11.367033 2.702149 40 H 7.561200 5.763759 5.176209 14.982988 4.705574 41 H 7.497357 5.199547 5.614921 13.827610 4.698394 42 H 6.355806 3.221359 2.146397 12.959683 3.911465 43 H 3.346880 7.271259 8.608509 7.731104 5.745609 44 H 7.216734 2.096394 2.142592 12.218537 4.891955 45 H 4.091824 8.317201 9.969909 5.620910 7.052510 46 H 2.428338 5.933299 8.087901 5.642346 4.774966 47 H 5.825003 9.759163 11.597105 3.479685 8.836935 48 H 4.821954 7.846474 10.046290 3.484269 7.171907 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866090 3.844310 2.480135 0.000000 16 C 3.170365 3.063835 1.389456 3.861840 4.479008 17 C 3.530648 3.653559 1.392063 3.568375 4.867124 18 C 3.658290 4.371305 5.852669 4.257271 2.213435 19 C 4.438556 4.369378 2.442785 4.872758 5.810379 20 C 4.704766 4.808448 2.431124 4.633137 6.120544 21 C 4.792447 2.524494 3.429987 5.995711 5.366311 22 C 3.902430 4.459462 6.131049 4.767928 2.429741 23 C 5.047969 5.070701 2.785001 5.169988 6.492465 24 C 4.914443 5.501115 6.979103 5.285151 3.571651 25 C 5.581809 3.461678 4.002651 6.489717 6.150487 26 C 6.144774 6.621388 8.269691 6.568699 4.715924 27 C 5.179960 5.774541 6.983509 5.293263 4.100223 28 C 7.328221 7.754259 9.364837 7.626023 5.958054 29 C 6.537153 7.042479 8.246528 6.554596 5.481921 30 C 7.501971 7.943319 9.359963 7.624947 6.283417 31 C 8.873258 9.269034 10.655284 8.922752 7.692210 32 H 1.090999 2.811239 2.623392 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614235 34 H 2.714520 1.085801 2.893622 4.194909 2.997294 35 H 2.149651 4.146338 3.530764 1.086864 2.710147 36 H 2.164139 4.222948 2.689163 1.088794 3.430903 37 H 2.158576 4.687240 3.999837 1.088543 2.728848 38 H 3.215285 2.419917 2.688813 3.745825 3.730923 39 H 3.703443 3.899325 2.122761 3.538914 4.878437 40 H 5.158421 5.039432 3.415549 5.669561 6.460479 41 H 5.578549 5.723186 3.413903 5.318312 6.969984 42 H 4.941078 2.860607 3.749441 6.231324 5.502946 43 H 4.934726 5.316921 7.124215 5.813528 3.485995 44 H 6.437027 4.441219 4.786194 7.210400 7.006834 45 H 6.334584 6.779775 8.538677 6.891997 4.845432 46 H 4.519086 5.192080 6.137547 4.513526 3.686333 47 H 8.268454 8.647573 10.346995 8.606354 6.854275 48 H 6.995150 7.489831 8.494149 6.867108 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606973 6.739339 0.000000 19 C 1.380095 2.779701 7.962047 0.000000 20 C 2.748060 1.387818 8.076424 2.419903 0.000000 21 C 3.400176 4.190257 6.804889 4.131270 4.812859 22 C 6.620175 7.215328 1.368360 7.972823 8.486342 23 C 2.358334 2.380707 8.588929 1.383506 1.382286 24 C 7.870653 7.705519 1.466535 9.215917 9.074607 25 C 4.521414 4.155548 7.319566 5.120141 4.788868 26 C 9.080989 9.059646 2.503940 10.442279 10.426602 27 C 8.057439 7.472831 2.471646 9.349165 8.840922 28 C 10.267251 10.042526 3.769098 11.619240 11.420363 29 C 9.370677 8.631998 3.747967 10.643822 9.987385 30 C 10.402814 9.856768 4.259226 11.716529 11.226890 31 C 11.743511 11.068660 5.686717 13.041314 12.426938 32 H 2.760638 3.813389 4.307388 3.973678 4.777565 33 H 4.116421 4.455209 3.594576 5.440141 5.706283 34 H 2.947670 4.204138 4.614077 4.235906 5.206721 35 H 4.580985 3.791796 4.031487 5.600578 4.956739 36 H 3.415826 2.923450 5.315202 4.191109 3.782416 37 H 4.580936 4.559244 4.307639 5.533365 5.510788 38 H 3.956529 2.865152 4.874905 5.005953 4.173284 39 H 3.341087 1.079724 6.512562 3.859348 2.144684 40 H 2.146781 3.858477 8.625558 1.078824 3.401566 41 H 3.827504 2.159808 8.835876 3.389799 1.079580 42 H 3.334770 4.694795 7.032568 4.001153 5.209420 43 H 7.531521 8.246994 2.209022 8.875332 9.505989 44 H 5.390797 4.671950 8.060206 5.861186 5.188251 45 H 9.207643 9.455119 2.734136 10.574128 10.798573 46 H 7.291280 6.512863 2.653292 8.536339 7.867801 47 H 11.198418 11.070657 4.643284 12.560336 12.448120 48 H 9.705379 8.710543 4.612885 10.921117 10.029285 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764677 8.792497 0.000000 24 C 7.847620 2.534264 9.728017 0.000000 25 C 2.083976 7.644020 5.216020 8.073936 0.000000 26 C 8.889417 3.026681 11.028802 1.398222 9.189556 27 C 8.047231 3.762477 9.668246 1.398192 7.930079 28 C 9.956579 4.405714 12.120125 2.416766 10.051005 29 C 9.210034 4.942929 10.891573 2.416757 8.909672 30 C 10.106805 5.207365 12.063340 2.792941 9.928029 31 C 11.354376 6.611671 13.326119 4.220451 11.030636 32 H 4.771387 4.225302 4.816033 5.677281 5.910957 33 H 3.243598 3.768918 6.091360 4.607953 3.877969 34 H 2.645234 4.380462 5.192247 5.889939 4.125361 35 H 6.308980 4.833277 5.727512 4.808719 6.486187 36 H 5.978659 5.788413 4.315973 6.336012 6.422928 37 H 6.866794 4.696287 5.918208 5.337382 7.509300 38 H 3.743996 5.582011 5.059063 5.562385 3.225338 39 H 4.678756 7.179800 3.365266 7.308237 4.239194 40 H 4.578299 8.487901 2.155552 9.943317 5.812639 41 H 5.648297 9.350623 2.135560 9.735987 5.304324 42 H 1.077200 6.800809 4.889314 8.190586 3.140515 43 H 7.491634 1.076197 9.758713 2.940265 8.427018 44 H 3.124390 8.493828 5.744399 8.685431 1.076893 45 H 9.011215 2.731429 11.279807 2.155349 9.531973 46 H 7.442264 4.017641 8.758550 2.137561 7.219880 47 H 10.805606 5.067552 13.111055 3.397110 10.958455 48 H 9.558719 5.880366 11.035992 3.397147 9.038719 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709832 3.711543 2.447351 2.448489 1.427512 32 H 6.801540 6.110300 8.060306 7.484093 8.363948 33 H 5.678152 4.915939 6.773046 6.146069 6.979660 34 H 6.899053 6.377792 8.126435 7.687711 8.479552 35 H 6.150571 4.565788 7.074598 5.743922 6.905403 36 H 7.639309 6.260921 8.677009 7.486593 8.615088 37 H 6.509487 5.482782 7.585326 6.720947 7.682299 38 H 6.873436 5.226573 7.725634 6.299077 7.480092 39 H 8.690674 6.897209 9.565427 7.963949 9.247122 40 H 11.112742 10.182973 12.338474 11.505063 12.523696 41 H 11.112532 9.370702 12.031888 10.437421 11.729573 42 H 9.166594 8.548501 10.314471 9.767797 10.593103 43 H 2.920533 4.305731 4.253361 5.305669 5.289059 44 H 9.803773 8.399703 10.562417 9.268738 10.321052 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381456 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294398 3.328531 0.000000 34 H 9.846599 2.571643 1.773962 0.000000 35 H 8.141019 3.051659 4.215741 4.674941 0.000000 36 H 9.883103 2.508918 4.709119 4.522774 1.771593 37 H 8.980811 2.482549 4.885740 4.825134 1.768737 38 H 8.647565 4.021465 2.527256 3.475708 3.438399 39 H 10.390668 4.256075 4.486581 4.652266 3.442167 40 H 13.875069 4.513951 6.118342 4.702636 6.487335 41 H 12.865165 5.744468 6.555642 6.209527 5.500876 42 H 11.887755 4.687314 3.638428 2.544112 6.700410 43 H 6.623416 5.160313 4.587267 5.141609 5.891197 44 H 11.334330 6.845354 4.764004 5.173197 7.096417 45 H 4.572043 6.840000 5.867626 6.891199 6.631511 46 H 4.589354 5.530709 4.446477 5.899116 3.688284 47 H 2.664815 8.941151 7.651612 8.952883 8.098460 48 H 2.666824 8.004651 6.646278 8.236549 5.947216 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920990 4.783617 0.000000 39 H 3.022999 4.583684 2.405778 0.000000 40 H 5.021549 6.209507 5.975433 4.938088 0.000000 41 H 4.422086 6.188657 4.731787 2.497905 4.283760 42 H 6.214814 6.991700 4.554511 5.339794 4.212604 43 H 6.831466 5.670332 6.556971 8.231811 9.323952 44 H 7.098660 8.263757 3.744280 4.600388 6.581934 45 H 7.972278 6.748395 7.384672 9.197672 11.157189 46 H 5.406888 4.841084 4.341302 5.882802 9.420559 47 H 9.670472 8.509692 8.744816 10.619204 13.242986 48 H 7.709301 7.107794 6.403188 7.938076 11.838627 41 42 43 44 45 41 H 0.000000 42 H 6.130553 0.000000 43 H 10.389272 7.447198 0.000000 44 H 5.505687 4.152651 9.280213 0.000000 45 H 11.556819 9.167475 2.264026 10.224241 0.000000 46 H 8.351932 8.004926 4.767158 7.662169 4.279378 47 H 13.080882 11.118338 4.706564 11.477725 2.452032 48 H 10.373787 10.204308 6.322569 9.286015 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890140 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7344335301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945975749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3340 2780. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000003154 -0.000001882 2 9 0.000000164 -0.000003757 -0.000001266 3 9 0.000000328 -0.000000421 -0.000001948 4 8 -0.000000123 0.000001539 0.000000462 5 7 -0.000000614 -0.000001967 0.000002737 6 7 0.000000222 0.000000273 -0.000000923 7 7 -0.000001101 0.000000185 0.000003825 8 7 -0.000001212 -0.000001938 0.000004686 9 7 -0.000000193 0.000005450 0.000002198 10 6 0.000000126 -0.000000368 -0.000000213 11 6 0.000000589 -0.000000704 -0.000002099 12 6 -0.000000480 -0.000002112 0.000001082 13 6 0.000000158 -0.000000380 -0.000000846 14 6 0.000000926 0.000001110 -0.000003404 15 6 0.000000447 -0.000001237 -0.000002069 16 6 0.000000533 -0.000001950 -0.000001348 17 6 0.000000091 0.000001319 -0.000000634 18 6 0.000000478 -0.000000354 -0.000000813 19 6 -0.000000217 -0.000002172 -0.000001909 20 6 0.000000495 0.000001339 -0.000000919 21 6 -0.000001211 -0.000003355 0.000003023 22 6 0.000000141 -0.000002736 -0.000001518 23 6 0.000000588 -0.000000347 -0.000001460 24 6 -0.000000067 0.000000707 -0.000000313 25 6 -0.000001302 -0.000001125 0.000004621 26 6 -0.000000132 0.000000112 -0.000000209 27 6 0.000000046 0.000002495 0.000000544 28 6 -0.000000171 0.000001224 0.000000753 29 6 -0.000000142 0.000003822 0.000000808 30 6 -0.000000114 0.000003144 0.000001065 31 6 0.000000362 0.000004763 0.000001480 32 1 0.000000552 -0.000002017 -0.000002740 33 1 -0.000000542 -0.000001681 0.000001646 34 1 -0.000000375 -0.000003399 0.000000656 35 1 0.000000855 0.000002307 -0.000002742 36 1 0.000001020 0.000001343 -0.000003712 37 1 0.000001265 0.000000736 -0.000004752 38 1 -0.000000236 0.000001430 0.000001832 39 1 0.000000150 0.000002573 -0.000000015 40 1 0.000000328 -0.000003464 -0.000002044 41 1 0.000000399 0.000002622 -0.000000681 42 1 -0.000001071 -0.000004715 0.000002734 43 1 0.000000039 -0.000003472 -0.000001220 44 1 -0.000001542 0.000000365 0.000006046 45 1 0.000000067 -0.000001345 -0.000000524 46 1 0.000000219 0.000003131 0.000000146 47 1 -0.000000015 0.000000820 0.000000629 48 1 0.000000081 0.000005364 0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000083 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.68D-11 DEPred=-3.59D-11 R=-7.48D-01 Trust test=-7.48D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52597 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.60064198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47438 0.52562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 -0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.286765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597333 2.605476 2 9 0 -3.552192 -0.914074 1.745988 3 9 0 -6.931274 -0.946163 -1.482582 4 8 0 -0.781812 0.289163 -1.229432 5 7 0 -2.155322 1.985559 0.792025 6 7 0 1.555545 -1.055266 0.244781 7 7 0 -1.943810 2.720314 -0.320351 8 7 0 -3.759603 3.467979 0.783466 9 7 0 8.629794 0.828587 -1.738313 10 6 0 -1.498919 -0.196725 -0.124173 11 6 0 -0.868846 -1.561535 0.269908 12 6 0 -1.356858 0.807935 1.038783 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773310 -2.487957 -0.938976 15 6 0 0.484338 -1.383576 0.891253 16 6 0 -3.928508 -0.752143 0.455811 17 6 0 -3.410412 -0.241555 -1.794936 18 6 0 2.646538 -0.947038 1.074618 19 6 0 -5.262377 -0.941248 0.156318 20 6 0 -4.740101 -0.422368 -2.148877 21 6 0 -3.247926 2.435173 1.424823 22 6 0 2.385731 -1.203372 2.393209 23 6 0 -5.644074 -0.769087 -1.162301 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930773 3.596649 -0.276161 26 6 0 5.115888 -0.571107 1.249848 27 6 0 4.002987 -0.207971 -0.854854 28 6 0 6.321954 -0.210274 0.681423 29 6 0 5.204961 0.153689 -1.433394 30 6 0 6.373603 0.155444 -0.667372 31 6 0 7.618517 0.527048 -1.258889 32 1 0 -1.530341 -1.997880 1.019780 33 1 0 -0.309780 1.097453 1.110579 34 1 0 -1.677494 0.381433 1.984432 35 1 0 -0.088054 -2.064651 -1.668710 36 1 0 -1.750480 -2.615729 -1.401886 37 1 0 -0.402018 -3.464963 -0.634793 38 1 0 -1.000097 1.231855 -1.316848 39 1 0 -2.680051 0.024159 -2.544451 40 1 0 -5.973703 -1.208744 0.922035 41 1 0 -5.077585 -0.298354 -3.166824 42 1 0 -3.619607 1.987753 2.331481 43 1 0 3.059519 -1.180715 3.232075 44 1 0 -3.047991 4.353596 -1.033122 45 1 0 5.093743 -0.861481 2.290912 46 1 0 3.092474 -0.211819 -1.435473 47 1 0 7.227143 -0.212523 1.271151 48 1 0 5.247028 0.436398 -2.475350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534379 4.239800 6.277420 0.000000 5 N 4.946633 3.356957 6.048020 2.974992 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828729 7 N 5.862493 4.479444 6.298304 2.843794 1.349808 8 N 7.011578 4.491309 5.888898 4.798319 2.184344 9 N 9.333277 12.789761 15.664034 9.440776 11.138218 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550790 2.878357 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172329 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235068 9.913312 4.311661 5.633635 19 C 6.509652 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788288 3.378339 5.783898 4.210955 1.340287 22 C 1.712068 5.980094 10.094280 5.038305 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603864 11.055692 5.099749 6.617433 25 C 6.978958 4.982155 6.172244 4.057860 2.082776 26 C 4.700954 8.689038 12.358841 6.455211 7.721181 27 C 4.959418 8.021451 10.977114 4.825116 6.741554 28 C 6.071266 9.956274 13.448884 7.373214 8.757746 29 C 6.274978 9.377437 12.186070 5.991778 7.904556 30 C 6.752637 10.270812 13.375271 7.178702 8.844305 31 C 8.176438 11.657223 14.625895 8.403748 10.092642 32 H 2.792563 2.406220 6.044668 3.293906 4.038596 33 H 3.253361 3.868232 7.398988 2.520277 2.072735 34 H 3.180027 2.291220 6.433110 3.337616 2.055085 35 H 4.377383 4.998423 6.936521 2.492931 5.170397 36 H 4.823345 4.006358 5.443766 3.066995 5.113609 37 H 3.908461 4.700930 7.049417 3.819856 5.900684 38 H 5.137431 4.527600 6.320608 0.971575 2.519912 39 H 6.387578 4.477586 4.487982 2.324396 3.905702 40 H 6.925842 2.574770 2.601552 5.816207 4.980010 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645768 2.961072 5.841411 4.859876 2.124632 43 H 2.445003 6.781908 11.049839 6.068064 6.570670 44 H 7.934118 5.977124 6.585540 4.657651 3.120195 45 H 4.433387 8.663250 12.603470 6.945426 7.931031 46 H 4.880079 7.400435 10.050722 3.911972 6.109794 47 H 6.772713 10.812572 14.442370 8.405234 9.648408 48 H 7.094057 9.852398 12.296670 6.157995 8.238351 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000051 2.252669 0.000000 9 N 7.584627 10.834682 12.915994 0.000000 10 C 3.194208 2.957285 4.400518 10.307644 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547400 2.418460 3.593634 10.365612 1.543370 13 C 4.628594 3.288605 4.147158 11.729979 1.526363 14 C 2.979505 5.373905 6.881709 10.002837 2.537746 15 C 1.293521 4.919939 6.446723 8.840629 2.524483 16 C 5.496476 4.074238 4.236192 12.846160 2.558862 17 C 5.429852 3.619115 4.531085 12.087802 2.539147 18 C 1.374995 6.038767 7.785614 6.845785 4.380055 19 C 6.819449 4.964589 4.700311 14.132033 3.846636 20 C 6.765006 4.586851 4.969387 13.434565 3.828264 21 C 6.053841 2.197193 1.319030 12.396240 3.519276 22 C 2.308006 6.442332 7.885298 7.758006 4.737199 23 C 7.341409 5.155265 5.028913 14.374549 4.311337 24 C 2.445362 6.791879 8.700612 5.379525 5.486825 25 C 6.483729 1.320611 1.351415 11.976926 4.057462 26 C 3.731034 7.945961 9.762482 4.820351 6.766370 27 C 2.813730 6.650183 8.743826 4.823100 5.550224 28 C 4.860383 8.826933 10.732089 3.501497 7.862265 29 C 4.194769 7.676676 9.811340 3.503989 6.839507 30 C 5.050894 8.710817 10.759167 2.586586 7.899094 31 C 6.443941 9.855423 11.928197 1.159075 9.216239 32 H 3.318408 4.922221 5.907713 10.900657 2.133957 33 H 2.977120 2.711326 4.198532 9.386398 2.147920 34 H 3.942465 3.294436 3.912066 10.968088 2.193712 35 H 2.716932 5.306391 7.078377 9.185670 2.804510 36 H 4.009533 5.447977 6.769331 10.941964 2.747256 37 H 3.226816 6.382291 7.832657 10.061111 3.485011 38 H 3.768410 2.024626 4.126310 9.647541 1.926691 39 H 5.185098 3.571824 4.909212 11.367038 2.702149 40 H 7.561203 5.763771 5.176212 14.982999 4.705574 41 H 7.497358 5.199550 5.614903 13.827613 4.698394 42 H 6.355822 3.221359 2.146397 12.959734 3.911458 43 H 3.346880 7.271248 8.608511 7.731107 5.745606 44 H 7.216741 2.096394 2.142592 12.218577 4.891956 45 H 4.091828 8.317157 9.969873 5.620910 7.052498 46 H 2.428334 5.933385 8.087988 5.642346 4.775000 47 H 5.825005 9.759139 11.597091 3.479686 8.836930 48 H 4.821952 7.846556 10.046381 3.484270 7.171937 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479010 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442785 4.872751 5.810380 20 C 4.704767 4.808446 2.431124 4.633136 6.120545 21 C 4.792444 2.524494 3.429978 5.995705 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501132 6.979107 5.285148 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621385 8.269689 6.568707 4.715925 27 C 5.179959 5.774588 6.983525 5.293243 4.100222 28 C 7.328223 7.754264 9.364838 7.626027 5.958055 29 C 6.537153 7.042526 8.246544 6.554576 5.481920 30 C 7.501972 7.943346 9.359971 7.624940 6.283418 31 C 8.873259 9.269064 10.655294 8.922744 7.692210 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155803 2.614237 34 H 2.714522 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703446 3.899322 2.122760 3.538918 4.878436 40 H 5.158419 5.039432 3.415549 5.669553 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969985 42 H 4.941074 2.860607 3.749426 6.231314 5.502952 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334588 6.779752 8.538669 6.892018 4.845435 46 H 4.519084 5.192148 6.137571 4.513491 3.686332 47 H 8.268456 8.647567 10.346991 8.606365 6.854277 48 H 6.995148 7.489892 8.494171 6.867078 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400171 4.190241 6.804903 4.131263 4.812842 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870659 7.705521 1.466535 9.215922 9.074608 25 C 4.521421 4.155543 7.319570 5.120149 4.788865 26 C 9.080989 9.059641 2.503940 10.442279 10.426599 27 C 8.057454 7.472842 2.471646 9.349178 8.840930 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370693 8.632009 3.747967 10.643836 9.987393 30 C 10.402824 9.856773 4.259227 11.716537 11.226894 31 C 11.743522 11.068666 5.686718 13.041324 12.426943 32 H 2.760639 3.813394 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594587 5.440141 5.706281 34 H 2.947668 4.204135 4.614092 4.235904 5.206717 35 H 4.580977 3.791791 4.031488 5.600569 4.956732 36 H 3.415815 2.923451 5.315202 4.191099 3.782415 37 H 4.580931 4.559246 4.307636 5.533360 5.510789 38 H 3.956534 2.865157 4.874899 5.005959 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334756 4.694774 7.032587 4.001135 5.209395 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390807 4.671950 8.060208 5.861198 5.188253 45 H 9.207636 9.455111 2.734137 10.574123 10.798566 46 H 7.291303 6.512882 2.653293 8.536358 7.867815 47 H 11.198416 11.070651 4.643283 12.560335 12.448115 48 H 9.705400 8.710560 4.612886 10.921135 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764663 8.792498 0.000000 24 C 7.847643 2.534264 9.728019 0.000000 25 C 2.083976 7.644015 5.216023 8.073949 0.000000 26 C 8.889416 3.026679 11.028800 1.398222 9.189540 27 C 8.047290 3.762479 9.668255 1.398192 7.930135 28 C 9.956588 4.405713 12.120124 2.416766 10.051000 29 C 9.210097 4.942931 10.891583 2.416757 8.909733 30 C 10.106843 5.207367 12.063345 2.792941 9.928060 31 C 11.354419 6.611673 13.326126 4.220452 11.030672 32 H 4.771385 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768915 6.091358 4.607974 3.877968 34 H 2.645235 4.380468 5.192243 5.889960 4.125361 35 H 6.308973 4.833280 5.727503 4.808718 6.486182 36 H 5.978648 5.788414 4.315966 6.336010 6.422927 37 H 6.866790 4.696290 5.918206 5.337372 7.509299 38 H 3.743991 5.581997 5.059069 5.562385 3.225335 39 H 4.678740 7.179796 3.365266 7.308237 4.239185 40 H 4.578294 8.487904 2.155553 9.943323 5.812649 41 H 5.648278 9.350621 2.135559 9.735986 5.304318 42 H 1.077200 6.800821 4.889290 8.190614 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427012 44 H 3.124390 8.493819 5.744408 8.685441 1.076893 45 H 9.011187 2.731425 11.279802 2.155349 9.531928 46 H 7.442347 4.017645 8.758564 2.137561 7.219968 47 H 10.805600 5.067550 13.111052 3.397110 10.958432 48 H 9.558802 5.880368 11.036005 3.397147 9.038809 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678148 4.915996 6.773051 6.146126 6.979693 34 H 6.899056 6.377836 8.126445 7.687756 8.479581 35 H 6.150582 4.565768 7.074605 5.743902 6.905397 36 H 7.639318 6.260904 8.677014 7.486577 8.615082 37 H 6.509498 5.482745 7.585329 6.720909 7.682282 38 H 6.873418 5.226604 7.725623 6.299109 7.480103 39 H 8.690668 6.897218 9.565423 7.963959 9.247125 40 H 11.112743 10.182986 12.338476 11.505077 12.523705 41 H 11.112528 9.370707 12.031885 10.437427 11.729574 42 H 9.166600 8.548559 10.314487 9.767859 10.593145 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803752 8.399759 10.562407 9.268800 10.321080 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294434 3.328528 0.000000 34 H 9.846631 2.571642 1.773962 0.000000 35 H 8.141013 3.051660 4.215746 4.674943 0.000000 36 H 9.883096 2.508917 4.709121 4.522772 1.771593 37 H 8.980792 2.482550 4.885741 4.825136 1.768737 38 H 8.647579 4.021465 2.527252 3.475707 3.438398 39 H 10.390672 4.256081 4.486579 4.652264 3.442165 40 H 13.875080 4.513951 6.118342 4.702634 6.487325 41 H 12.865167 5.744474 6.555640 6.209523 5.500870 42 H 11.887802 4.687309 3.638432 2.544113 6.700401 43 H 6.623418 5.160312 4.587262 5.141615 5.891201 44 H 11.334365 6.845357 4.764002 5.173198 7.096413 45 H 4.572043 6.840005 5.867596 6.891184 6.631534 46 H 4.589354 5.530705 4.446562 5.899177 3.688244 47 H 2.664815 8.941153 7.651604 8.952883 8.098473 48 H 2.666825 8.004647 6.646353 8.236606 5.947185 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023007 4.583688 2.405782 0.000000 40 H 5.021536 6.209501 5.975439 4.938088 0.000000 41 H 4.422088 6.188660 4.731793 2.497905 4.283760 42 H 6.214798 6.991693 4.554505 5.339774 4.212588 43 H 6.831468 5.670335 6.556957 8.231807 9.323957 44 H 7.098663 8.263758 3.744280 4.600382 6.581949 45 H 7.972297 6.748426 7.384638 9.197661 11.157185 46 H 5.406858 4.841024 4.341360 5.882820 9.420576 47 H 9.670483 8.509706 8.744796 10.619197 13.242986 48 H 7.709275 7.107741 6.403238 7.938092 11.838645 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505686 4.152651 9.280203 0.000000 45 H 11.556812 9.167456 2.264016 10.224190 0.000000 46 H 8.351942 8.005004 4.767164 7.662258 4.279379 47 H 13.080877 11.118341 4.706560 11.477696 2.452030 48 H 10.373796 10.204388 6.322574 9.286108 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339329447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940969862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1639 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000003397 -0.000002024 2 9 0.000000166 -0.000003781 -0.000001210 3 9 0.000000509 -0.000000404 -0.000001842 4 8 -0.000000087 0.000001519 0.000000495 5 7 -0.000000396 -0.000001811 0.000002283 6 7 0.000000381 0.000000239 -0.000001152 7 7 -0.000001323 0.000000010 0.000003731 8 7 -0.000001462 -0.000002144 0.000004475 9 7 -0.000000041 0.000005577 0.000002151 10 6 0.000000157 -0.000000315 -0.000000372 11 6 0.000000580 -0.000000697 -0.000002117 12 6 -0.000000408 -0.000002021 0.000001152 13 6 0.000000305 -0.000000307 -0.000000950 14 6 0.000000935 0.000001032 -0.000003432 15 6 0.000000206 -0.000001104 -0.000001718 16 6 0.000000271 -0.000002032 -0.000001283 17 6 0.000000010 0.000001285 -0.000000723 18 6 0.000000386 -0.000000549 -0.000000728 19 6 -0.000000023 -0.000002148 -0.000001745 20 6 0.000000494 0.000001320 -0.000000787 21 6 -0.000001337 -0.000003183 0.000003469 22 6 0.000000167 -0.000002474 -0.000001467 23 6 0.000000388 -0.000000321 -0.000001821 24 6 0.000000058 0.000000697 -0.000000246 25 6 -0.000000898 -0.000001056 0.000004909 26 6 -0.000000055 0.000000071 -0.000000189 27 6 0.000000152 0.000002614 0.000000372 28 6 -0.000000058 0.000001286 0.000000516 29 6 0.000000030 0.000003886 0.000000915 30 6 0.000000032 0.000003236 0.000001004 31 6 -0.000000298 0.000004431 0.000001760 32 1 0.000000534 -0.000002004 -0.000002771 33 1 -0.000000555 -0.000001669 0.000001663 34 1 -0.000000416 -0.000003441 0.000000650 35 1 0.000000872 0.000002317 -0.000002753 36 1 0.000001034 0.000001343 -0.000003695 37 1 0.000001264 0.000000747 -0.000004742 38 1 -0.000000329 0.000001417 0.000001832 39 1 0.000000153 0.000002570 0.000000026 40 1 0.000000265 -0.000003454 -0.000002065 41 1 0.000000415 0.000002604 -0.000000671 42 1 -0.000001073 -0.000004669 0.000002797 43 1 0.000000017 -0.000003448 -0.000001227 44 1 -0.000001523 0.000000321 0.000006022 45 1 0.000000053 -0.000001399 -0.000000561 46 1 0.000000203 0.000003148 0.000000167 47 1 -0.000000092 0.000000783 0.000000591 48 1 0.000000053 0.000005374 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006022 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000075 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.27D-11 DEPred=-3.29D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.25198347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63504 0.36496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 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0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00000 0.00000 -3.13721 D102 0.01344 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12854 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D107 -0.00308 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13031 0.00000 -0.00000 0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.675972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605478 2 9 0 -3.552192 -0.914067 1.745991 3 9 0 -6.931275 -0.946161 -1.482578 4 8 0 -0.781811 0.289156 -1.229434 5 7 0 -2.155316 1.985560 0.792018 6 7 0 1.555543 -1.055267 0.244783 7 7 0 -1.943805 2.720310 -0.320361 8 7 0 -3.759594 3.467984 0.783456 9 7 0 8.629787 0.828604 -1.738311 10 6 0 -1.498918 -0.196728 -0.124174 11 6 0 -0.868847 -1.561538 0.269911 12 6 0 -1.356855 0.807935 1.038780 13 6 0 -2.968061 -0.400400 -0.484618 14 6 0 -0.773312 -2.487963 -0.938972 15 6 0 0.484337 -1.383580 0.891255 16 6 0 -3.928508 -0.752140 0.455813 17 6 0 -3.410412 -0.241561 -1.794936 18 6 0 2.646537 -0.947041 1.074620 19 6 0 -5.262378 -0.941243 0.156321 20 6 0 -4.740101 -0.422372 -2.148875 21 6 0 -3.247919 2.435178 1.424816 22 6 0 2.385731 -1.203377 2.393211 23 6 0 -5.644075 -0.769086 -1.162298 24 6 0 3.940028 -0.573322 0.493293 25 6 0 -2.930766 3.596647 -0.276173 26 6 0 5.115889 -0.571126 1.249844 27 6 0 4.002979 -0.207949 -0.854846 28 6 0 6.321954 -0.210289 0.681419 29 6 0 5.204953 0.153716 -1.433387 30 6 0 6.373599 0.155452 -0.667370 31 6 0 7.618511 0.527061 -1.258886 32 1 0 -1.530343 -1.997881 1.019784 33 1 0 -0.309777 1.097451 1.110575 34 1 0 -1.677491 0.381436 1.984430 35 1 0 -0.088055 -2.064659 -1.668705 36 1 0 -1.750482 -2.615735 -1.401881 37 1 0 -0.402022 -3.464969 -0.634786 38 1 0 -1.000096 1.231848 -1.316853 39 1 0 -2.680051 0.024149 -2.544452 40 1 0 -5.973704 -1.208735 0.922039 41 1 0 -5.077585 -0.298362 -3.166823 42 1 0 -3.619598 1.987763 2.331478 43 1 0 3.059519 -1.180720 3.232076 44 1 0 -3.047984 4.353591 -1.033137 45 1 0 5.093749 -0.861520 2.290902 46 1 0 3.092464 -0.211783 -1.435461 47 1 0 7.227147 -0.212553 1.271143 48 1 0 5.247016 0.436442 -2.475337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946638 3.356957 6.048020 2.974991 0.000000 6 N 2.557928 5.325647 8.661510 3.073111 4.828723 7 N 5.862499 4.479443 6.298302 2.843792 1.349808 8 N 7.011584 4.491309 5.888900 4.798319 2.184344 9 N 9.333276 12.789756 15.664030 9.440769 11.138203 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130235 6.340579 2.383418 3.809134 12 C 3.550795 2.878357 6.364609 2.396790 1.444033 13 C 4.967954 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281205 16 C 5.202575 1.353659 3.579331 3.718341 3.279061 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311661 5.633632 19 C 6.509653 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788293 3.378340 5.783901 4.210956 1.340288 22 C 1.712068 5.980094 10.094281 5.038307 5.775314 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603861 11.055690 5.099746 6.617426 25 C 6.978963 4.982153 6.172243 4.057858 2.082776 26 C 4.700954 8.689039 12.358841 6.455213 7.721184 27 C 4.959417 8.021444 10.977109 4.825106 6.741531 28 C 6.071266 9.956273 13.448884 7.373214 8.757745 29 C 6.274978 9.377429 12.186064 5.991767 7.904533 30 C 6.752637 10.270808 13.375267 7.178696 8.844292 31 C 8.176437 11.657218 14.625891 8.403742 10.092628 32 H 2.792563 2.406222 6.044667 3.293906 4.038597 33 H 3.253367 3.868231 7.398988 2.520277 2.072736 34 H 3.180032 2.291219 6.433110 3.337617 2.055085 35 H 4.377381 4.998425 6.936522 2.492931 5.170397 36 H 4.823344 4.006361 5.443768 3.066994 5.113609 37 H 3.908457 4.700932 7.049417 3.819856 5.900684 38 H 5.137435 4.527599 6.320607 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905702 40 H 6.925843 2.574771 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586985 4.748929 5.424793 42 H 5.645772 2.961074 5.841416 4.859877 2.124633 43 H 2.445003 6.781908 11.049840 6.068066 6.570671 44 H 7.934123 5.977123 6.585538 4.657650 3.120195 45 H 4.433387 8.663255 12.603472 6.945432 7.931044 46 H 4.880078 7.400425 10.050715 3.911955 6.109760 47 H 6.772714 10.812574 14.442370 8.405236 9.648413 48 H 7.094056 9.852387 12.296663 6.157980 8.238319 6 7 8 9 10 6 N 0.000000 7 N 5.178784 0.000000 8 N 7.000046 2.252669 0.000000 9 N 7.584626 10.834665 12.915974 0.000000 10 C 3.194205 2.957283 4.400518 10.307638 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547395 2.418461 3.593634 10.365600 1.543370 13 C 4.628593 3.288603 4.147159 11.729973 1.526363 14 C 2.979506 5.373903 6.881710 10.002840 2.537746 15 C 1.293521 4.919939 6.446723 8.840629 2.524482 16 C 5.496475 4.074236 4.236192 12.846155 2.558862 17 C 5.429851 3.619114 4.531087 12.087797 2.539147 18 C 1.374995 6.038764 7.785611 6.845785 4.380054 19 C 6.819448 4.964586 4.700312 14.132028 3.846636 20 C 6.765005 4.586849 4.969389 13.434560 3.828263 21 C 6.053836 2.197193 1.319030 12.396223 3.519277 22 C 2.308005 6.442334 7.885299 7.758005 4.737200 23 C 7.341408 5.155263 5.028915 14.374544 4.311337 24 C 2.445362 6.791872 8.700604 5.379525 5.486822 25 C 6.483724 1.320611 1.351415 11.976907 4.057461 26 C 3.731033 7.945966 9.762485 4.820351 6.766370 27 C 2.813730 6.650159 8.743801 4.823100 5.550214 28 C 4.860382 8.826933 10.732088 3.501497 7.862264 29 C 4.194769 7.676651 9.811313 3.503989 6.839498 30 C 5.050894 8.710804 10.759152 2.586587 7.899089 31 C 6.443940 9.855408 11.928179 1.159075 9.216233 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977114 2.711327 4.198532 9.386385 2.147920 34 H 3.942461 3.294437 3.912067 10.968078 2.193712 35 H 2.716933 5.306390 7.078378 9.185672 2.804510 36 H 4.009534 5.447975 6.769332 10.941966 2.747256 37 H 3.226819 6.382290 7.832657 10.061118 3.485010 38 H 3.768408 2.024624 4.126309 9.647532 1.926691 39 H 5.185097 3.571823 4.909214 11.367033 2.702149 40 H 7.561202 5.763769 5.176213 14.982995 4.705574 41 H 7.497356 5.199548 5.614906 13.827608 4.698394 42 H 6.355818 3.221359 2.146397 12.959717 3.911460 43 H 3.346880 7.271251 8.608513 7.731106 5.745607 44 H 7.216736 2.096394 2.142592 12.218557 4.891955 45 H 4.091826 8.317173 9.969888 5.620911 7.052502 46 H 2.428335 5.933348 8.087952 5.642346 4.774985 47 H 5.825004 9.759146 11.597097 3.479686 8.836932 48 H 4.821952 7.846520 10.046343 3.484270 7.171924 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479010 17 C 3.530649 3.653557 1.392063 3.568374 4.867125 18 C 3.658291 4.371312 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872753 5.810380 20 C 4.704767 4.808446 2.431123 4.633136 6.120544 21 C 4.792445 2.524494 3.429980 5.995706 5.366315 22 C 3.902430 4.459463 6.131049 4.767929 2.429741 23 C 5.047970 5.070699 2.785001 5.169985 6.492466 24 C 4.914443 5.501126 6.979105 5.285149 3.571651 25 C 5.581809 3.461678 4.002652 6.489714 6.150486 26 C 6.144775 6.621387 8.269689 6.568703 4.715924 27 C 5.179959 5.774570 6.983517 5.293250 4.100222 28 C 7.328222 7.754263 9.364837 7.626025 5.958055 29 C 6.537152 7.042509 8.246536 6.554583 5.481920 30 C 7.501971 7.943336 9.359967 7.624942 6.283418 31 C 8.873259 9.269054 10.655289 8.922746 7.692210 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155803 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997301 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688817 3.745827 3.730918 39 H 3.703445 3.899323 2.122760 3.538916 4.878436 40 H 5.158420 5.039432 3.415549 5.669556 6.460480 41 H 5.578551 5.723183 3.413902 5.318312 6.969984 42 H 4.941076 2.860607 3.749429 6.231317 5.502952 43 H 4.934725 5.316922 7.124215 5.813529 3.485995 44 H 6.437027 4.441220 4.786198 7.210399 7.006832 45 H 6.334586 6.779762 8.538672 6.892010 4.845434 46 H 4.519084 5.192122 6.137560 4.513504 3.686332 47 H 8.268455 8.647570 10.346992 8.606360 6.854276 48 H 6.995148 7.489869 8.494160 6.867089 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400172 4.190244 6.804899 4.131265 4.812845 22 C 6.620177 7.215327 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870656 7.705519 1.466535 9.215920 9.074606 25 C 4.521420 4.155543 7.319567 5.120147 4.788864 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057448 7.472835 2.471646 9.349172 8.840924 28 C 10.267253 10.042523 3.769098 11.619241 11.420359 29 C 9.370686 8.632003 3.747966 10.643830 9.987387 30 C 10.402820 9.856769 4.259226 11.716534 11.226890 31 C 11.743517 11.068662 5.686717 13.041320 12.426938 32 H 2.760639 3.813393 4.307388 3.973680 4.777570 33 H 4.116420 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614090 4.235904 5.206717 35 H 4.580979 3.791791 4.031488 5.600572 4.956733 36 H 3.415818 2.923451 5.315202 4.191101 3.782415 37 H 4.580933 4.559245 4.307638 5.533362 5.510788 38 H 3.956533 2.865156 4.874899 5.005958 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334759 4.694778 7.032583 4.001139 5.209400 43 H 7.531524 8.246992 2.209022 8.875336 9.505988 44 H 5.390805 4.671949 8.060205 5.861196 5.188252 45 H 9.207640 9.455114 2.734136 10.574126 10.798568 46 H 7.291293 6.512872 2.653292 8.536349 7.867807 47 H 11.198417 11.070652 4.643283 12.560336 12.448115 48 H 9.705391 8.710550 4.612885 10.921126 10.029289 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847636 2.534264 9.728017 0.000000 25 C 2.083976 7.644016 5.216022 8.073942 0.000000 26 C 8.889419 3.026680 11.028801 1.398222 9.189544 27 C 8.047267 3.762478 9.668250 1.398191 7.930110 28 C 9.956586 4.405713 12.120124 2.416766 10.050999 29 C 9.210072 4.942930 10.891577 2.416757 8.909705 30 C 10.106829 5.207366 12.063341 2.792941 9.928045 31 C 11.354403 6.611673 13.326121 4.220452 11.030655 32 H 4.771387 4.225301 4.816037 5.677280 5.910958 33 H 3.243600 3.768916 6.091359 4.607966 3.877968 34 H 2.645235 4.380469 5.192243 5.889955 4.125361 35 H 6.308974 4.833279 5.727505 4.808718 6.486181 36 H 5.978651 5.788414 4.315968 6.336011 6.422926 37 H 6.866791 4.696289 5.918206 5.337375 7.509299 38 H 3.743990 5.582000 5.059068 5.562382 3.225334 39 H 4.678742 7.179797 3.365265 7.308235 4.239185 40 H 4.578296 8.487904 2.155553 9.943321 5.812648 41 H 5.648281 9.350621 2.135559 9.735984 5.304318 42 H 1.077201 6.800821 4.889294 8.190606 3.140515 43 H 7.491641 1.076197 9.758715 2.940265 8.427014 44 H 3.124390 8.493822 5.744406 8.685434 1.076893 45 H 9.011201 2.731427 11.279805 2.155349 9.531945 46 H 7.442314 4.017643 8.758557 2.137561 7.219930 47 H 10.805605 5.067551 13.111053 3.397110 10.958439 48 H 9.558769 5.880367 11.035997 3.397147 9.038769 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801540 6.110298 8.060306 7.484091 8.363948 33 H 5.678150 4.915975 6.773050 6.146106 6.979682 34 H 6.899058 6.377821 8.126444 7.687741 8.479573 35 H 6.150578 4.565775 7.074602 5.743909 6.905399 36 H 7.639314 6.260910 8.677011 7.486582 8.615084 37 H 6.509493 5.482759 7.585327 6.720923 7.682288 38 H 6.873422 5.226589 7.725624 6.299094 7.480096 39 H 8.690668 6.897212 9.565422 7.963952 9.247121 40 H 11.112744 10.182981 12.338476 11.505071 12.523702 41 H 11.112527 9.370702 12.031883 10.437421 11.729570 42 H 9.166602 8.548538 10.314485 9.767837 10.593132 43 H 2.920532 4.305733 4.253360 5.305671 5.289061 44 H 9.803757 8.399733 10.562407 9.268771 10.321064 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294422 3.328528 0.000000 34 H 9.846622 2.571643 1.773962 0.000000 35 H 8.141015 3.051660 4.215744 4.674943 0.000000 36 H 9.883099 2.508917 4.709120 4.522772 1.771593 37 H 8.980799 2.482550 4.885741 4.825137 1.768737 38 H 8.647570 4.021465 2.527253 3.475707 3.438398 39 H 10.390668 4.256079 4.486580 4.652264 3.442165 40 H 13.875076 4.513952 6.118342 4.702634 6.487328 41 H 12.865162 5.744473 6.555641 6.209523 5.500870 42 H 11.887787 4.687312 3.638431 2.544113 6.700403 43 H 6.623418 5.160312 4.587263 5.141616 5.891200 44 H 11.334346 6.845356 4.764003 5.173198 7.096412 45 H 4.572043 6.840003 5.867608 6.891194 6.631525 46 H 4.589354 5.530706 4.446530 5.899155 3.688259 47 H 2.664815 8.941152 7.651608 8.952886 8.098468 48 H 2.666825 8.004648 6.646325 8.236586 5.947196 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783617 0.000000 39 H 3.023004 4.583686 2.405782 0.000000 40 H 5.021539 6.209503 5.975438 4.938088 0.000000 41 H 4.422087 6.188659 4.731791 2.497905 4.283760 42 H 6.214802 6.991695 4.554505 5.339778 4.212592 43 H 6.831467 5.670334 6.556960 8.231808 9.323957 44 H 7.098661 8.263756 3.744278 4.600382 6.581946 45 H 7.972290 6.748414 7.384648 9.197664 11.157188 46 H 5.406869 4.841047 4.341334 5.882810 9.420569 47 H 9.670478 8.509700 8.744801 10.619198 13.242987 48 H 7.709284 7.107761 6.403215 7.938082 11.838637 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389270 7.447213 0.000000 44 H 5.505685 4.152652 9.280206 0.000000 45 H 11.556814 9.167468 2.264020 10.224207 0.000000 46 H 8.351935 8.004974 4.767161 7.662219 4.279378 47 H 13.080877 11.118344 4.706562 11.477704 2.452031 48 H 10.373788 10.204358 6.322572 9.286066 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625088 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7341735185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6943375587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3351 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 689. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003406 -0.000001951 2 9 0.000000091 -0.000003717 -0.000001572 3 9 0.000000403 -0.000000410 -0.000001910 4 8 -0.000000044 0.000001413 0.000000484 5 7 -0.000000889 -0.000001951 0.000002890 6 7 0.000000215 0.000000189 -0.000001145 7 7 -0.000000939 -0.000000262 0.000003847 8 7 -0.000001339 -0.000002520 0.000004679 9 7 -0.000000191 0.000005513 0.000002216 10 6 0.000000028 -0.000000370 -0.000000252 11 6 0.000000478 -0.000000702 -0.000002081 12 6 -0.000000471 -0.000001959 0.000001139 13 6 0.000000059 -0.000000437 -0.000000591 14 6 0.000000945 0.000001031 -0.000003414 15 6 0.000000451 -0.000001045 -0.000001839 16 6 0.000000234 -0.000002044 -0.000001386 17 6 0.000000265 0.000001300 -0.000000487 18 6 0.000000201 -0.000000553 -0.000000932 19 6 0.000000331 -0.000002101 -0.000001690 20 6 0.000000340 0.000001327 -0.000000963 21 6 -0.000001011 -0.000003181 0.000003162 22 6 0.000000111 -0.000002519 -0.000001267 23 6 0.000000358 -0.000000414 -0.000001384 24 6 0.000000103 0.000000717 -0.000000255 25 6 -0.000001384 -0.000000566 0.000004860 26 6 0.000000030 0.000000090 -0.000000118 27 6 0.000000108 0.000002616 0.000000267 28 6 -0.000000044 0.000001295 0.000000605 29 6 -0.000000008 0.000003856 0.000000859 30 6 -0.000000047 0.000003210 0.000001025 31 6 0.000000021 0.000004540 0.000001620 32 1 0.000000592 -0.000001967 -0.000002827 33 1 -0.000000551 -0.000001664 0.000001666 34 1 -0.000000359 -0.000003350 0.000000469 35 1 0.000000869 0.000002305 -0.000002754 36 1 0.000001049 0.000001341 -0.000003691 37 1 0.000001262 0.000000753 -0.000004757 38 1 -0.000000313 0.000001511 0.000001771 39 1 0.000000234 0.000002624 -0.000000106 40 1 0.000000329 -0.000003435 -0.000002163 41 1 0.000000363 0.000002632 -0.000000828 42 1 -0.000000946 -0.000004532 0.000002492 43 1 0.000000070 -0.000003447 -0.000001164 44 1 -0.000001498 0.000000382 0.000005939 45 1 0.000000042 -0.000001363 -0.000000519 46 1 0.000000204 0.000003108 0.000000165 47 1 -0.000000079 0.000000824 0.000000606 48 1 0.000000066 0.000005337 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.91D-12 DEPred=-8.68D-12 R= 6.81D-01 Trust test= 6.81D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.82178082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 -0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96173 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02246 0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 -0.00000 0.00000 0.00000 0.00000 0.01806 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90424 D31 1.24492 0.00000 0.00000 -0.00001 -0.00001 1.24492 D32 -2.98758 -0.00000 0.00000 -0.00001 -0.00001 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96559 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81643 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19046 D37 -2.94356 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89288 -0.00000 0.00000 -0.00001 -0.00001 -0.89289 D39 1.28855 0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 -0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 -0.00000 0.00000 -0.00002 -0.00002 1.85592 D64 -1.27465 -0.00000 0.00000 -0.00002 -0.00002 -1.27467 D65 -2.26967 -0.00000 0.00000 -0.00002 -0.00002 -2.26969 D66 0.88293 -0.00000 0.00000 -0.00002 -0.00002 0.88292 D67 -0.17564 -0.00000 0.00000 -0.00002 -0.00002 -0.17566 D68 2.97696 -0.00000 0.00000 -0.00002 -0.00002 2.97694 D69 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D70 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00576 D75 0.00117 0.00000 0.00000 -0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13677 D78 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03074 -0.00000 0.00000 -0.00006 -0.00006 -3.03081 D90 0.11124 -0.00000 0.00000 -0.00006 -0.00006 0.11118 D91 0.11735 -0.00000 0.00000 -0.00007 -0.00007 0.11728 D92 -3.02385 -0.00000 0.00000 -0.00007 -0.00007 -3.02392 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.241907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597317 2.605473 2 9 0 -3.552194 -0.914101 1.745980 3 9 0 -6.931270 -0.946167 -1.482597 4 8 0 -0.781813 0.289184 -1.229419 5 7 0 -2.155336 1.985557 0.792045 6 7 0 1.555549 -1.055261 0.244776 7 7 0 -1.943815 2.720327 -0.320319 8 7 0 -3.759626 3.467968 0.783484 9 7 0 8.629810 0.828544 -1.738325 10 6 0 -1.498921 -0.196718 -0.124167 11 6 0 -0.868843 -1.561528 0.269903 12 6 0 -1.356870 0.807933 1.038798 13 6 0 -2.968062 -0.400394 -0.484618 14 6 0 -0.773305 -2.487939 -0.938989 15 6 0 0.484341 -1.383569 0.891247 16 6 0 -3.928508 -0.752157 0.455804 17 6 0 -3.410411 -0.241535 -1.794935 18 6 0 2.646542 -0.947030 1.074614 19 6 0 -5.262376 -0.941265 0.156307 20 6 0 -4.740098 -0.422350 -2.148880 21 6 0 -3.247951 2.435156 1.424834 22 6 0 2.385732 -1.203359 2.393205 23 6 0 -5.644072 -0.769089 -1.162310 24 6 0 3.940035 -0.573322 0.493286 25 6 0 -2.930785 3.596655 -0.276132 26 6 0 5.115882 -0.571049 1.249860 27 6 0 4.003005 -0.208037 -0.854876 28 6 0 6.321951 -0.210227 0.681432 29 6 0 5.204983 0.153611 -1.433419 30 6 0 6.373614 0.155423 -0.667381 31 6 0 7.618531 0.527015 -1.258899 32 1 0 -1.530335 -1.997881 1.019773 33 1 0 -0.309794 1.097455 1.110602 34 1 0 -1.677509 0.381423 1.984442 35 1 0 -0.088053 -2.064625 -1.668720 36 1 0 -1.750476 -2.615713 -1.401897 37 1 0 -0.402008 -3.464946 -0.634814 38 1 0 -1.000096 1.231878 -1.316824 39 1 0 -2.680050 0.024192 -2.544445 40 1 0 -5.973701 -1.208775 0.922019 41 1 0 -5.077582 -0.298325 -3.166826 42 1 0 -3.619640 1.987723 2.331483 43 1 0 3.059520 -1.180704 3.232072 44 1 0 -3.047998 4.353610 -1.033085 45 1 0 5.093728 -0.861365 2.290939 46 1 0 3.092501 -0.211927 -1.435508 47 1 0 7.227132 -0.212431 1.271175 48 1 0 5.247060 0.436267 -2.475388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356966 6.048020 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073116 4.828741 7 N 5.862476 4.479458 6.298315 2.843795 1.349808 8 N 7.011568 4.491320 5.888891 4.798314 2.184345 9 N 9.333278 12.789778 15.664041 9.440791 11.138259 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172320 6.371272 2.792281 4.991859 15 C 1.745331 4.152660 7.798573 2.983031 4.281208 16 C 5.202571 1.353659 3.579332 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235074 9.913314 4.311660 5.633644 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596526 21 C 5.788279 3.378346 5.783886 4.210950 1.340287 22 C 1.712068 5.980096 10.094282 5.038297 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055695 5.099753 6.617451 25 C 6.978943 4.982168 6.172249 4.057857 2.082777 26 C 4.700953 8.689037 12.358839 6.455202 7.721168 27 C 4.959420 8.021472 10.977123 4.825142 6.741615 28 C 6.071266 9.956277 13.448884 7.373210 8.757745 29 C 6.274980 9.377459 12.186080 5.991804 7.904619 30 C 6.752638 10.270826 13.375276 7.178713 8.844338 31 C 8.176439 11.657239 14.625902 8.403762 10.092680 32 H 2.792563 2.406216 6.044672 3.293906 4.038597 33 H 3.253342 3.868233 7.398987 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377389 4.998416 6.936512 2.492930 5.170396 36 H 4.823350 4.006346 5.443760 3.066999 5.113607 37 H 3.908473 4.700922 7.049414 3.819856 5.900684 38 H 5.137413 4.527605 6.320616 0.971575 2.519909 39 H 6.387574 4.477586 4.487982 2.324396 3.905694 40 H 6.925841 2.574770 2.601554 5.816207 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645764 2.961072 5.841388 4.859869 2.124632 43 H 2.445002 6.781911 11.049841 6.068057 6.570667 44 H 7.934101 5.977140 6.585552 4.657650 3.120196 45 H 4.433385 8.663240 12.603465 6.945406 7.930988 46 H 4.880083 7.400466 10.050737 3.912020 6.109887 47 H 6.772712 10.812569 14.442367 8.405224 9.648389 48 H 7.094060 9.852427 12.296685 6.158034 8.238439 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584628 10.834718 12.916044 0.000000 10 C 3.194214 2.957288 4.400516 10.307660 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547414 2.418461 3.593634 10.365646 1.543369 13 C 4.628598 3.288613 4.147154 11.729991 1.526363 14 C 2.979501 5.373908 6.881705 10.002828 2.537745 15 C 1.293521 4.919938 6.446726 8.840630 2.524482 16 C 5.496480 4.074251 4.236195 12.846173 2.558862 17 C 5.429855 3.619119 4.531072 12.087812 2.539147 18 C 1.374995 6.038768 7.785624 6.845786 4.380058 19 C 6.819452 4.964602 4.700313 14.132044 3.846636 20 C 6.765008 4.586857 4.969373 13.434572 3.828263 21 C 6.053855 2.197193 1.319030 12.396289 3.519272 22 C 2.308005 6.442322 7.885298 7.758007 4.737196 23 C 7.341411 5.155276 5.028907 14.374558 4.311336 24 C 2.445362 6.791890 8.700633 5.379526 5.486832 25 C 6.483738 1.320611 1.351415 11.976969 4.057462 26 C 3.731036 7.945939 9.762469 4.820352 6.766365 27 C 2.813728 6.650244 8.743894 4.823101 5.550249 28 C 4.860385 8.826921 10.732088 3.501497 7.862265 29 C 4.194768 7.676739 9.811413 3.503989 6.839532 30 C 5.050895 8.710845 10.759206 2.586587 7.899108 31 C 6.443942 9.855456 11.928243 1.159075 9.216254 32 H 3.318407 4.922225 5.907714 10.900656 2.133958 33 H 2.977137 2.711323 4.198533 9.386438 2.147920 34 H 3.942482 3.294437 3.912067 10.968123 2.193712 35 H 2.716930 5.306392 7.078371 9.185663 2.804509 36 H 4.009531 5.447982 6.769324 10.941956 2.747255 37 H 3.226808 6.382294 7.832654 10.061089 3.485010 38 H 3.768410 2.024626 4.126306 9.647560 1.926692 39 H 5.185101 3.571823 4.909194 11.367046 2.702150 40 H 7.561205 5.763786 5.176219 14.983011 4.705573 41 H 7.497359 5.199553 5.614884 13.827618 4.698394 42 H 6.355838 3.221359 2.146397 12.959786 3.911451 43 H 3.346879 7.271237 8.608512 7.731109 5.745603 44 H 7.216748 2.096394 2.142592 12.218619 4.891958 45 H 4.091832 8.317103 9.969825 5.620910 7.052483 46 H 2.428331 5.933485 8.088090 5.642345 4.775040 47 H 5.825008 9.759108 11.597069 3.479687 8.836924 48 H 4.821950 7.846651 10.046484 3.484270 7.171971 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479010 17 C 3.530652 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371325 5.852674 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704769 4.808442 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366320 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047970 5.070697 2.785001 5.169979 6.492467 24 C 4.914444 5.501150 6.979112 5.285144 3.571651 25 C 5.581810 3.461678 4.002656 6.489714 6.150487 26 C 6.144778 6.621379 8.269685 6.568718 4.715926 27 C 5.179959 5.774639 6.983543 5.293219 4.100222 28 C 7.328225 7.754267 9.364837 7.626034 5.958057 29 C 6.537153 7.042578 8.246563 6.554554 5.481920 30 C 7.501974 7.943375 9.359982 7.624932 6.283419 31 C 8.873261 9.269096 10.655306 8.922735 7.692212 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714525 1.085801 2.893618 4.194911 2.997310 35 H 2.149651 4.146340 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419912 2.688823 3.745829 3.730910 39 H 3.703449 3.899318 2.122760 3.538922 4.878437 40 H 5.158417 5.039432 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318314 6.969986 42 H 4.941071 2.860606 3.749411 6.231305 5.502958 43 H 4.934724 5.316919 7.124213 5.813532 3.485995 44 H 6.437030 4.441220 4.786206 7.210401 7.006832 45 H 6.334593 6.779722 8.538658 6.892043 4.845439 46 H 4.519082 5.192226 6.137601 4.513449 3.686331 47 H 8.268459 8.647556 10.346986 8.606379 6.854278 48 H 6.995146 7.489961 8.494198 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190225 6.804917 4.131258 4.812824 22 C 6.620177 7.215324 1.368360 7.972827 8.486340 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705524 1.466535 9.215927 9.074610 25 C 4.521431 4.155539 7.319574 5.120159 4.788862 26 C 9.080987 9.059637 2.503940 10.442278 10.426595 27 C 8.057472 7.472856 2.471646 9.349193 8.840941 28 C 10.267254 10.042522 3.769099 11.619243 11.420359 29 C 9.370712 8.632024 3.747967 10.643852 9.987405 30 C 10.402835 9.856780 4.259228 11.716547 11.226899 31 C 11.743534 11.068675 5.686719 13.041335 12.426949 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594598 5.440141 5.706280 34 H 2.947667 4.204131 4.614107 4.235901 5.206713 35 H 4.580968 3.791787 4.031490 5.600561 4.956727 36 H 3.415805 2.923454 5.315201 4.191088 3.782416 37 H 4.580926 4.559248 4.307633 5.533355 5.510790 38 H 3.956540 2.865163 4.874893 5.005966 4.173297 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334744 4.694752 7.032605 4.001118 5.209370 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390821 4.671951 8.060209 5.861214 5.188256 45 H 9.207627 9.455101 2.734137 10.574116 10.798558 46 H 7.291330 6.512905 2.653294 8.536380 7.867833 47 H 11.198413 11.070646 4.643283 12.560332 12.448110 48 H 9.705426 8.710582 4.612886 10.921156 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764651 8.792499 0.000000 24 C 7.847666 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216028 8.073963 0.000000 26 C 8.889409 3.026677 11.028798 1.398222 9.189519 27 C 8.047355 3.762482 9.668267 1.398191 7.930200 28 C 9.956592 4.405712 12.120124 2.416767 10.050990 29 C 9.210166 4.942934 10.891595 2.416757 8.909802 30 C 10.106883 5.207368 12.063352 2.792942 9.928092 31 C 11.354464 6.611675 13.326134 4.220453 11.030711 32 H 4.771384 4.225300 4.816041 5.677279 5.910961 33 H 3.243602 3.768910 6.091357 4.607995 3.877966 34 H 2.645235 4.380474 5.192240 5.889981 4.125362 35 H 6.308967 4.833284 5.727495 4.808716 6.486178 36 H 5.978639 5.788416 4.315960 6.336007 6.422927 37 H 6.866786 4.696294 5.918203 5.337362 7.509299 38 H 3.743985 5.581983 5.059076 5.562386 3.225333 39 H 4.678722 7.179793 3.365266 7.308239 4.239175 40 H 4.578293 8.487906 2.155553 9.943328 5.812663 41 H 5.648258 9.350620 2.135559 9.735987 5.304311 42 H 1.077201 6.800832 4.889267 8.190641 3.140515 43 H 7.491645 1.076197 9.758715 2.940266 8.427004 44 H 3.124390 8.493809 5.744418 8.685451 1.076893 45 H 9.011149 2.731421 11.279795 2.155350 9.531873 46 H 7.442442 4.017649 8.758583 2.137561 7.220071 47 H 10.805586 5.067548 13.111049 3.397111 10.958401 48 H 9.558897 5.880371 11.036023 3.397147 9.038912 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678139 4.916061 6.773054 6.146189 6.979727 34 H 6.899056 6.377886 8.126453 7.687806 8.479612 35 H 6.150595 4.565744 7.074614 5.743881 6.905392 36 H 7.639328 6.260885 8.677021 7.486558 8.615077 37 H 6.509512 5.482702 7.585336 6.720868 7.682265 38 H 6.873398 5.226641 7.725611 6.299147 7.480116 39 H 8.690663 6.897232 9.565420 7.963973 9.247131 40 H 11.112742 10.183001 12.338478 11.505092 12.523714 41 H 11.112524 9.370716 12.031883 10.437436 11.729578 42 H 9.166601 8.548624 10.314499 9.767928 10.593189 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803726 8.399823 10.562392 9.268870 10.321109 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294472 3.328525 0.000000 34 H 9.846665 2.571641 1.773962 0.000000 35 H 8.141007 3.051660 4.215750 4.674946 0.000000 36 H 9.883090 2.508916 4.709122 4.522769 1.771593 37 H 8.980773 2.482551 4.885743 4.825139 1.768737 38 H 8.647596 4.021465 2.527249 3.475705 3.438398 39 H 10.390680 4.256087 4.486578 4.652260 3.442165 40 H 13.875090 4.513951 6.118342 4.702631 6.487315 41 H 12.865172 5.744481 6.555638 6.209519 5.500866 42 H 11.887851 4.687305 3.638435 2.544113 6.700392 43 H 6.623421 5.160311 4.587256 5.141621 5.891205 44 H 11.334401 6.845361 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867556 6.891162 6.631560 46 H 4.589354 5.530701 4.446658 5.899247 3.688198 47 H 2.664816 8.941155 7.651590 8.952879 8.098490 48 H 2.666825 8.004642 6.646436 8.236670 5.947151 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783618 0.000000 39 H 3.023016 4.583694 2.405786 0.000000 40 H 5.021523 6.209493 5.975446 4.938088 0.000000 41 H 4.422092 6.188664 4.731799 2.497906 4.283761 42 H 6.214783 6.991686 4.554499 5.339753 4.212575 43 H 6.831469 5.670339 6.556942 8.231803 9.323959 44 H 7.098666 8.263758 3.744279 4.600376 6.581968 45 H 7.972321 6.748465 7.384599 9.197651 11.157178 46 H 5.406824 4.840954 4.341429 5.882843 9.420598 47 H 9.670497 8.509725 8.744772 10.619190 13.242983 48 H 7.709245 7.107682 6.403297 7.938114 11.838666 41 42 43 44 45 41 H 0.000000 42 H 6.130499 0.000000 43 H 10.389269 7.447226 0.000000 44 H 5.505685 4.152651 9.280192 0.000000 45 H 11.556805 9.167428 2.264003 10.224128 0.000000 46 H 8.351957 8.005094 4.767171 7.662363 4.279379 47 H 13.080872 11.118336 4.706555 11.477658 2.452029 48 H 10.373810 10.204479 6.322580 9.286215 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332858124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934498542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2137 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000003587 -0.000002158 2 9 0.000000102 -0.000003748 -0.000001502 3 9 0.000000581 -0.000000393 -0.000001806 4 8 0.000000014 0.000001460 0.000000497 5 7 -0.000000735 -0.000001785 0.000002420 6 7 0.000000456 0.000000173 -0.000001284 7 7 -0.000001039 -0.000000457 0.000003669 8 7 -0.000001509 -0.000002663 0.000004451 9 7 -0.000000071 0.000005611 0.000002183 10 6 0.000000031 -0.000000322 -0.000000381 11 6 0.000000487 -0.000000687 -0.000002105 12 6 -0.000000386 -0.000001833 0.000001187 13 6 0.000000245 -0.000000324 -0.000000800 14 6 0.000000956 0.000000975 -0.000003437 15 6 0.000000158 -0.000000975 -0.000001474 16 6 0.000000000 -0.000002095 -0.000001202 17 6 0.000000228 0.000001276 -0.000000549 18 6 0.000000148 -0.000000697 -0.000000881 19 6 0.000000485 -0.000002095 -0.000001552 20 6 0.000000323 0.000001312 -0.000000862 21 6 -0.000001115 -0.000003030 0.000003531 22 6 0.000000205 -0.000002281 -0.000001267 23 6 0.000000163 -0.000000388 -0.000001765 24 6 0.000000189 0.000000711 -0.000000184 25 6 -0.000001114 -0.000000517 0.000005192 26 6 0.000000011 0.000000049 -0.000000100 27 6 0.000000161 0.000002683 0.000000204 28 6 0.000000038 0.000001325 0.000000488 29 6 0.000000028 0.000003901 0.000000911 30 6 0.000000015 0.000003270 0.000001011 31 6 -0.000000319 0.000004330 0.000001743 32 1 0.000000570 -0.000001971 -0.000002838 33 1 -0.000000561 -0.000001669 0.000001671 34 1 -0.000000411 -0.000003427 0.000000509 35 1 0.000000881 0.000002314 -0.000002758 36 1 0.000001056 0.000001337 -0.000003685 37 1 0.000001265 0.000000751 -0.000004743 38 1 -0.000000418 0.000001477 0.000001778 39 1 0.000000204 0.000002614 -0.000000063 40 1 0.000000233 -0.000003435 -0.000002177 41 1 0.000000403 0.000002614 -0.000000778 42 1 -0.000001011 -0.000004536 0.000002635 43 1 0.000000037 -0.000003423 -0.000001197 44 1 -0.000001457 0.000000302 0.000005936 45 1 0.000000027 -0.000001421 -0.000000560 46 1 0.000000178 0.000003120 0.000000190 47 1 -0.000000108 0.000000795 0.000000578 48 1 0.000000063 0.000005357 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 4.82D-11 DEPred=-2.24D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.75732945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.977320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597338 2.605476 2 9 0 -3.552191 -0.914074 1.745989 3 9 0 -6.931275 -0.946162 -1.482579 4 8 0 -0.781812 0.289159 -1.229434 5 7 0 -2.155318 1.985560 0.792021 6 7 0 1.555544 -1.055267 0.244782 7 7 0 -1.943808 2.720310 -0.320358 8 7 0 -3.759596 3.467983 0.783462 9 7 0 8.629790 0.828597 -1.738310 10 6 0 -1.498918 -0.196727 -0.124174 11 6 0 -0.868847 -1.561537 0.269909 12 6 0 -1.356856 0.807935 1.038780 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487960 -0.938975 15 6 0 0.484337 -1.383578 0.891254 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410413 -0.241557 -1.794936 18 6 0 2.646537 -0.947040 1.074619 19 6 0 -5.262377 -0.941247 0.156320 20 6 0 -4.740102 -0.422369 -2.148875 21 6 0 -3.247919 2.435178 1.424821 22 6 0 2.385731 -1.203374 2.393210 23 6 0 -5.644075 -0.769087 -1.162299 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930769 3.596648 -0.276168 26 6 0 5.115888 -0.571117 1.249847 27 6 0 4.002983 -0.207960 -0.854850 28 6 0 6.321954 -0.210282 0.681421 29 6 0 5.204957 0.153703 -1.433390 30 6 0 6.373601 0.155449 -0.667370 31 6 0 7.618514 0.527055 -1.258886 32 1 0 -1.530342 -1.997881 1.019781 33 1 0 -0.309778 1.097451 1.110576 34 1 0 -1.677492 0.381435 1.984430 35 1 0 -0.088053 -2.064656 -1.668708 36 1 0 -1.750480 -2.615732 -1.401885 37 1 0 -0.402020 -3.464966 -0.634790 38 1 0 -1.000098 1.231851 -1.316852 39 1 0 -2.680053 0.024156 -2.544452 40 1 0 -5.973703 -1.208742 0.922037 41 1 0 -5.077587 -0.298357 -3.166823 42 1 0 -3.619597 1.987764 2.331483 43 1 0 3.059519 -1.180716 3.232076 44 1 0 -3.047987 4.353592 -1.033132 45 1 0 5.093746 -0.861501 2.290907 46 1 0 3.092469 -0.211800 -1.435467 47 1 0 7.227145 -0.212538 1.271148 48 1 0 5.247022 0.436420 -2.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946637 3.356960 6.048021 2.974991 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828725 7 N 5.862497 4.479445 6.298301 2.843791 1.349808 8 N 7.011582 4.491314 5.888902 4.798319 2.184344 9 N 9.333276 12.789758 15.664033 9.440773 11.138209 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550794 2.878359 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172329 6.371278 2.792281 4.991860 15 C 1.745330 4.152658 7.798572 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235067 9.913312 4.311662 5.633633 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788291 3.378346 5.783904 4.210957 1.340288 22 C 1.712068 5.980092 10.094280 5.038306 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055692 5.099749 6.617429 25 C 6.978962 4.982157 6.172244 4.057858 2.082776 26 C 4.700954 8.689037 12.358841 6.455213 7.721181 27 C 4.959417 8.021447 10.977112 4.825112 6.741541 28 C 6.071266 9.956273 13.448885 7.373215 8.757745 29 C 6.274978 9.377432 12.186068 5.991773 7.904543 30 C 6.752637 10.270810 13.375270 7.178700 8.844297 31 C 8.176437 11.657220 14.625894 8.403745 10.092633 32 H 2.792563 2.406219 6.044667 3.293906 4.038597 33 H 3.253365 3.868233 7.398989 2.520278 2.072735 34 H 3.180031 2.291221 6.433110 3.337617 2.055085 35 H 4.377381 4.998424 6.936524 2.492932 5.170398 36 H 4.823344 4.006359 5.443768 3.066994 5.113609 37 H 3.908458 4.700929 7.049417 3.819856 5.900684 38 H 5.137435 4.527600 6.320606 0.971575 2.519911 39 H 6.387580 4.477586 4.487982 2.324396 3.905701 40 H 6.925842 2.574771 2.601552 5.816208 4.980013 41 H 8.292879 5.180893 2.586985 4.748929 5.424792 42 H 5.645771 2.961082 5.841421 4.859878 2.124633 43 H 2.445003 6.781907 11.049839 6.068066 6.570669 44 H 7.934122 5.977126 6.585539 4.657649 3.120195 45 H 4.433386 8.663251 12.603471 6.945430 7.931036 46 H 4.880078 7.400429 10.050719 3.911964 6.109776 47 H 6.772713 10.812572 14.442371 8.405236 9.648410 48 H 7.094057 9.852392 12.296668 6.157988 8.238334 6 7 8 9 10 6 N 0.000000 7 N 5.178786 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834674 12.915981 0.000000 10 C 3.194207 2.957282 4.400519 10.307641 0.000000 11 C 2.476814 4.454006 5.823765 9.998489 1.554026 12 C 3.547397 2.418460 3.593634 10.365605 1.543370 13 C 4.628594 3.288602 4.147160 11.729976 1.526363 14 C 2.979505 5.373902 6.881711 10.002839 2.537746 15 C 1.293521 4.919938 6.446723 8.840629 2.524483 16 C 5.496475 4.074237 4.236196 12.846157 2.558862 17 C 5.429853 3.619111 4.531087 12.087801 2.539147 18 C 1.374995 6.038766 7.785611 6.845785 4.380055 19 C 6.819448 4.964587 4.700316 14.132031 3.846636 20 C 6.765006 4.586847 4.969390 13.434564 3.828263 21 C 6.053838 2.197193 1.319030 12.396229 3.519278 22 C 2.308005 6.442333 7.885297 7.758005 4.737199 23 C 7.341409 5.155263 5.028918 14.374548 4.311337 24 C 2.445362 6.791876 8.700607 5.379525 5.486823 25 C 6.483726 1.320611 1.351415 11.976915 4.057461 26 C 3.731033 7.945964 9.762482 4.820351 6.766370 27 C 2.813730 6.650171 8.743812 4.823100 5.550219 28 C 4.860383 8.826934 10.732087 3.501496 7.862265 29 C 4.194769 7.676663 9.811325 3.503989 6.839502 30 C 5.050894 8.710811 10.759158 2.586586 7.899092 31 C 6.443940 9.855415 11.928186 1.159075 9.216236 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977116 2.711328 4.198532 9.386390 2.147920 34 H 3.942462 3.294436 3.912066 10.968082 2.193712 35 H 2.716932 5.306390 7.078379 9.185671 2.804511 36 H 4.009533 5.447974 6.769334 10.941965 2.747256 37 H 3.226818 6.382289 7.832658 10.061116 3.485011 38 H 3.768410 2.024623 4.126310 9.647538 1.926691 39 H 5.185099 3.571819 4.909212 11.367037 2.702149 40 H 7.561202 5.763770 5.176218 14.982997 4.705574 41 H 7.497358 5.199546 5.614906 13.827612 4.698394 42 H 6.355819 3.221359 2.146397 12.959721 3.911462 43 H 3.346880 7.271250 8.608510 7.731106 5.745607 44 H 7.216738 2.096394 2.142592 12.218566 4.891955 45 H 4.091827 8.317166 9.969879 5.620910 7.052500 46 H 2.428335 5.933366 8.087969 5.642346 4.774993 47 H 5.825005 9.759143 11.597092 3.479685 8.836931 48 H 4.821952 7.846538 10.046360 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861834 4.479009 17 C 3.530650 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872752 5.810380 20 C 4.704768 4.808446 2.431124 4.633137 6.120545 21 C 4.792446 2.524494 3.429982 5.995708 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492466 24 C 4.914443 5.501129 6.979106 5.285148 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150486 26 C 6.144775 6.621386 8.269689 6.568705 4.715925 27 C 5.179959 5.774578 6.983521 5.293246 4.100222 28 C 7.328222 7.754263 9.364838 7.626026 5.958055 29 C 6.537153 7.042517 8.246541 6.554579 5.481920 30 C 7.501972 7.943341 9.359970 7.624941 6.283418 31 C 8.873259 9.269058 10.655292 8.922745 7.692210 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997301 35 H 2.149651 4.146339 3.530760 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419915 2.688817 3.745827 3.730918 39 H 3.703446 3.899322 2.122760 3.538919 4.878437 40 H 5.158420 5.039433 3.415549 5.669554 6.460480 41 H 5.578552 5.723182 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749433 6.231320 5.502953 43 H 4.934725 5.316921 7.124215 5.813530 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334587 6.779757 8.538670 6.892013 4.845435 46 H 4.519084 5.192134 6.137566 4.513497 3.686332 47 H 8.268455 8.647568 10.346992 8.606362 6.854277 48 H 6.995148 7.489880 8.494166 6.867083 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400176 4.190245 6.804900 4.131269 4.812847 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870657 7.705521 1.466535 9.215921 9.074608 25 C 4.521423 4.155542 7.319568 5.120150 4.788864 26 C 9.080989 9.059643 2.503940 10.442279 10.426600 27 C 8.057451 7.472840 2.471646 9.349175 8.840928 28 C 10.267253 10.042524 3.769098 11.619241 11.420361 29 C 9.370690 8.632007 3.747967 10.643833 9.987391 30 C 10.402822 9.856772 4.259226 11.716535 11.226893 31 C 11.743520 11.068665 5.686717 13.041322 12.426942 32 H 2.760638 3.813394 4.307388 3.973679 4.777570 33 H 4.116421 4.455208 3.594584 5.440141 5.706282 34 H 2.947668 4.204134 4.614091 4.235903 5.206716 35 H 4.580979 3.791794 4.031488 5.600572 4.956736 36 H 3.415817 2.923453 5.315201 4.191101 3.782417 37 H 4.580931 4.559247 4.307637 5.533361 5.510790 38 H 3.956533 2.865155 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334766 4.694781 7.032583 4.001146 5.209404 43 H 7.531523 8.246993 2.209022 8.875335 9.505988 44 H 5.390807 4.671947 8.060206 5.861198 5.188250 45 H 9.207638 9.455113 2.734136 10.574124 10.798568 46 H 7.291298 6.512878 2.653293 8.536354 7.867812 47 H 11.198417 11.070653 4.643283 12.560335 12.448116 48 H 9.705396 8.710557 4.612885 10.921131 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764669 8.792499 0.000000 24 C 7.847638 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216024 8.073945 0.000000 26 C 8.889415 3.026679 11.028801 1.398222 9.189542 27 C 8.047277 3.762479 9.668253 1.398191 7.930122 28 C 9.956585 4.405713 12.120125 2.416766 10.050999 29 C 9.210083 4.942930 10.891581 2.416757 8.909718 30 C 10.106834 5.207366 12.063344 2.792941 9.928051 31 C 11.354409 6.611672 13.326124 4.220452 11.030663 32 H 4.771388 4.225301 4.816036 5.677280 5.910958 33 H 3.243600 3.768914 6.091359 4.607969 3.877968 34 H 2.645235 4.380468 5.192243 5.889957 4.125361 35 H 6.308976 4.833279 5.727506 4.808717 6.486182 36 H 5.978653 5.788414 4.315968 6.336010 6.422927 37 H 6.866793 4.696290 5.918206 5.337374 7.509299 38 H 3.743991 5.582000 5.059067 5.562385 3.225334 39 H 4.678742 7.179797 3.365265 7.308238 4.239183 40 H 4.578301 8.487904 2.155553 9.943322 5.812651 41 H 5.648282 9.350622 2.135559 9.735986 5.304317 42 H 1.077201 6.800819 4.889300 8.190607 3.140515 43 H 7.491638 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493820 5.744406 8.685437 1.076893 45 H 9.011192 2.731426 11.279804 2.155349 9.531936 46 H 7.442330 4.017644 8.758561 2.137561 7.219948 47 H 10.805600 5.067551 13.111053 3.397110 10.958435 48 H 9.558784 5.880367 11.036002 3.397147 9.038788 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678148 4.915985 6.773050 6.146115 6.979686 34 H 6.899057 6.377828 8.126444 7.687748 8.479577 35 H 6.150579 4.565771 7.074602 5.743905 6.905397 36 H 7.639315 6.260906 8.677012 7.486579 8.615082 37 H 6.509495 5.482752 7.585329 6.720917 7.682285 38 H 6.873422 5.226598 7.725626 6.299103 7.480101 39 H 8.690670 6.897217 9.565424 7.963957 9.247125 40 H 11.112743 10.182984 12.338476 11.505074 12.523703 41 H 11.112529 9.370706 12.031885 10.437426 11.729574 42 H 9.166598 8.548547 10.314482 9.767846 10.593135 43 H 2.920531 4.305733 4.253359 5.305672 5.289060 44 H 9.803755 8.399745 10.562407 9.268784 10.321071 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328528 0.000000 34 H 9.846626 2.571642 1.773962 0.000000 35 H 8.141013 3.051659 4.215745 4.674943 0.000000 36 H 9.883097 2.508917 4.709120 4.522772 1.771593 37 H 8.980796 2.482549 4.885741 4.825136 1.768737 38 H 8.647576 4.021465 2.527254 3.475707 3.438399 39 H 10.390672 4.256080 4.486579 4.652263 3.442168 40 H 13.875078 4.513951 6.118343 4.702634 6.487328 41 H 12.865166 5.744474 6.555640 6.209522 5.500873 42 H 11.887791 4.687314 3.638430 2.544113 6.700406 43 H 6.623418 5.160313 4.587262 5.141615 5.891200 44 H 11.334355 6.845356 4.764003 5.173197 7.096413 45 H 4.572043 6.840004 5.867601 6.891188 6.631528 46 H 4.589354 5.530706 4.446545 5.899166 3.688251 47 H 2.664815 8.941152 7.651605 8.952884 8.098470 48 H 2.666825 8.004647 6.646338 8.236595 5.947190 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920995 4.783618 0.000000 39 H 3.023007 4.583690 2.405779 0.000000 40 H 5.021538 6.209501 5.975438 4.938088 0.000000 41 H 4.422089 6.188661 4.731790 2.497905 4.283760 42 H 6.214806 6.991698 4.554507 5.339779 4.212600 43 H 6.831467 5.670335 6.556960 8.231808 9.323956 44 H 7.098660 8.263756 3.744277 4.600378 6.581949 45 H 7.972293 6.748420 7.384645 9.197664 11.157186 46 H 5.406863 4.841036 4.341349 5.882817 9.420573 47 H 9.670480 8.509703 8.744801 10.619199 13.242986 48 H 7.709279 7.107752 6.403228 7.938089 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389271 7.447209 0.000000 44 H 5.505682 4.152652 9.280204 0.000000 45 H 11.556814 9.167459 2.264018 10.224199 0.000000 46 H 8.351940 8.004988 4.767162 7.662238 4.279378 47 H 13.080878 11.118339 4.706561 11.477700 2.452031 48 H 10.373794 10.204371 6.322573 9.286086 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339368642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941009095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2787 2596. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 634. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000003209 -0.000001884 2 9 0.000000120 -0.000003703 -0.000001480 3 9 0.000000368 -0.000000409 -0.000001937 4 8 -0.000000026 0.000001401 0.000000469 5 7 -0.000001002 -0.000001974 0.000002948 6 7 0.000000200 0.000000248 -0.000001113 7 7 -0.000000868 -0.000000062 0.000003876 8 7 -0.000001243 -0.000002333 0.000004846 9 7 -0.000000264 0.000005439 0.000002227 10 6 0.000000060 -0.000000396 -0.000000173 11 6 0.000000484 -0.000000689 -0.000002192 12 6 -0.000000463 -0.000002046 0.000001145 13 6 0.000000095 -0.000000430 -0.000000633 14 6 0.000000951 0.000001106 -0.000003406 15 6 0.000000566 -0.000001187 -0.000001921 16 6 0.000000279 -0.000002016 -0.000001381 17 6 0.000000230 0.000001314 -0.000000519 18 6 0.000000168 -0.000000440 -0.000000946 19 6 0.000000137 -0.000002117 -0.000001844 20 6 0.000000307 0.000001312 -0.000000959 21 6 -0.000001002 -0.000003255 0.000003026 22 6 0.000000095 -0.000002726 -0.000001240 23 6 0.000000511 -0.000000404 -0.000001267 24 6 0.000000112 0.000000738 -0.000000289 25 6 -0.000001469 -0.000000788 0.000004648 26 6 0.000000045 0.000000103 -0.000000127 27 6 0.000000065 0.000002584 0.000000320 28 6 -0.000000111 0.000001295 0.000000555 29 6 0.000000067 0.000003841 0.000000883 30 6 -0.000000054 0.000003182 0.000001019 31 6 0.000000142 0.000004663 0.000001603 32 1 0.000000563 -0.000001991 -0.000002763 33 1 -0.000000531 -0.000001679 0.000001661 34 1 -0.000000356 -0.000003354 0.000000504 35 1 0.000000854 0.000002303 -0.000002734 36 1 0.000001025 0.000001338 -0.000003704 37 1 0.000001272 0.000000732 -0.000004751 38 1 -0.000000301 0.000001513 0.000001788 39 1 0.000000228 0.000002613 -0.000000115 40 1 0.000000360 -0.000003437 -0.000002147 41 1 0.000000381 0.000002636 -0.000000795 42 1 -0.000000968 -0.000004585 0.000002488 43 1 0.000000060 -0.000003457 -0.000001191 44 1 -0.000001526 0.000000413 0.000005956 45 1 0.000000037 -0.000001363 -0.000000512 46 1 0.000000180 0.000003111 0.000000163 47 1 -0.000000071 0.000000822 0.000000616 48 1 0.000000060 0.000005342 0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001942 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 0.000000050 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.59D-11 DEPred=-1.98D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.77722513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42905 0.57095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.275368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597324 2.605474 2 9 0 -3.552193 -0.914090 1.745983 3 9 0 -6.931272 -0.946165 -1.482590 4 8 0 -0.781813 0.289174 -1.229425 5 7 0 -2.155330 1.985558 0.792035 6 7 0 1.555547 -1.055263 0.244779 7 7 0 -1.943814 2.720319 -0.320335 8 7 0 -3.759614 3.467974 0.783475 9 7 0 8.629802 0.828564 -1.738319 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269906 12 6 0 -1.356865 0.807934 1.038791 13 6 0 -2.968062 -0.400396 -0.484618 14 6 0 -0.773307 -2.487948 -0.938983 15 6 0 0.484340 -1.383572 0.891250 16 6 0 -3.928508 -0.752152 0.455807 17 6 0 -3.410412 -0.241544 -1.794936 18 6 0 2.646540 -0.947034 1.074616 19 6 0 -5.262377 -0.941258 0.156311 20 6 0 -4.740100 -0.422358 -2.148878 21 6 0 -3.247939 2.435166 1.424830 22 6 0 2.385732 -1.203364 2.393208 23 6 0 -5.644073 -0.769088 -1.162306 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930780 3.596651 -0.276146 26 6 0 5.115885 -0.571077 1.249854 27 6 0 4.002996 -0.208005 -0.854865 28 6 0 6.321953 -0.210251 0.681427 29 6 0 5.204972 0.153649 -1.433407 30 6 0 6.373609 0.155432 -0.667377 31 6 0 7.618524 0.527030 -1.258894 32 1 0 -1.530337 -1.997881 1.019776 33 1 0 -0.309788 1.097454 1.110592 34 1 0 -1.677503 0.381428 1.984437 35 1 0 -0.088053 -2.064637 -1.668715 36 1 0 -1.750477 -2.615721 -1.401892 37 1 0 -0.402013 -3.464954 -0.634804 38 1 0 -1.000097 1.231867 -1.316836 39 1 0 -2.680051 0.024178 -2.544448 40 1 0 -5.973702 -1.208762 0.922026 41 1 0 -5.077583 -0.298338 -3.166825 42 1 0 -3.619622 1.987741 2.331485 43 1 0 3.059519 -1.180707 3.232074 44 1 0 -3.047995 4.353602 -1.033104 45 1 0 5.093736 -0.861422 2.290925 46 1 0 3.092488 -0.211874 -1.435491 47 1 0 7.227138 -0.212477 1.271163 48 1 0 5.247044 0.436330 -2.475369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946627 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073115 4.828735 7 N 5.862484 4.479452 6.298308 2.843793 1.349808 8 N 7.011573 4.491318 5.888895 4.798316 2.184344 9 N 9.333277 12.789770 15.664038 9.440784 11.138240 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550784 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371274 2.792281 4.991860 15 C 1.745330 4.152659 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235071 9.913313 4.311661 5.633640 19 C 6.509651 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788284 3.378347 5.783894 4.210953 1.340288 22 C 1.712068 5.980094 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055694 5.099751 6.617443 25 C 6.978950 4.982164 6.172246 4.057857 2.082776 26 C 4.700953 8.689038 12.358840 6.455207 7.721175 27 C 4.959419 8.021462 10.977119 4.825130 6.741585 28 C 6.071266 9.956276 13.448885 7.373212 8.757746 29 C 6.274979 9.377448 12.186075 5.991792 7.904589 30 C 6.752638 10.270820 13.375274 7.178708 8.844322 31 C 8.176438 11.657231 14.625898 8.403755 10.092662 32 H 2.792563 2.406217 6.044670 3.293906 4.038597 33 H 3.253351 3.868233 7.398988 2.520279 2.072735 34 H 3.180024 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998419 6.936517 2.492931 5.170397 36 H 4.823348 4.006351 5.443764 3.066997 5.113608 37 H 3.908467 4.700924 7.049416 3.819856 5.900684 38 H 5.137422 4.527603 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905696 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292878 5.180893 2.586984 4.748930 5.424788 42 H 5.645766 2.961078 5.841403 4.859874 2.124632 43 H 2.445002 6.781909 11.049840 6.068060 6.570668 44 H 7.934109 5.977133 6.585545 4.657649 3.120195 45 H 4.433386 8.663245 12.603468 6.945416 7.931010 46 H 4.880081 7.400451 10.050729 3.911997 6.109842 47 H 6.772712 10.812571 14.442369 8.405229 9.648400 48 H 7.094058 9.852413 12.296678 6.158015 8.238397 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834702 12.916020 0.000000 10 C 3.194211 2.957285 4.400517 10.307652 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547408 2.418461 3.593634 10.365630 1.543370 13 C 4.628597 3.288607 4.147156 11.729985 1.526363 14 C 2.979502 5.373905 6.881707 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074244 4.236195 12.846167 2.558862 17 C 5.429854 3.619114 4.531078 12.087807 2.539147 18 C 1.374995 6.038768 7.785619 6.845785 4.380057 19 C 6.819450 4.964595 4.700314 14.132039 3.846636 20 C 6.765007 4.586851 4.969379 13.434569 3.828263 21 C 6.053849 2.197193 1.319030 12.396266 3.519275 22 C 2.308005 6.442327 7.885297 7.758006 4.737197 23 C 7.341410 5.155269 5.028911 14.374553 4.311337 24 C 2.445362 6.791885 8.700623 5.379526 5.486828 25 C 6.483733 1.320611 1.351415 11.976949 4.057462 26 C 3.731035 7.945951 9.762476 4.820352 6.766367 27 C 2.813729 6.650215 8.743861 4.823101 5.550236 28 C 4.860384 8.826928 10.732089 3.501497 7.862265 29 C 4.194768 7.676709 9.811378 3.503989 6.839520 30 C 5.050895 8.710833 10.759188 2.586587 7.899101 31 C 6.443941 9.855441 11.928221 1.159075 9.216247 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977129 2.711326 4.198532 9.386419 2.147920 34 H 3.942474 3.294437 3.912067 10.968107 2.193712 35 H 2.716930 5.306391 7.078375 9.185665 2.804510 36 H 4.009531 5.447978 6.769328 10.941959 2.747255 37 H 3.226811 6.382292 7.832656 10.061099 3.485010 38 H 3.768411 2.024624 4.126308 9.647552 1.926692 39 H 5.185100 3.571820 4.909202 11.367042 2.702149 40 H 7.561204 5.763778 5.176219 14.983006 4.705574 41 H 7.497359 5.199549 5.614893 13.827615 4.698394 42 H 6.355831 3.221359 2.146397 12.959760 3.911456 43 H 3.346880 7.271242 8.608511 7.731108 5.745604 44 H 7.216745 2.096394 2.142592 12.218599 4.891956 45 H 4.091830 8.317130 9.969849 5.620910 7.052491 46 H 2.428332 5.933436 8.088040 5.642345 4.775020 47 H 5.825006 9.759125 11.597081 3.479686 8.836927 48 H 4.821951 7.846606 10.046434 3.484270 7.171954 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371321 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808444 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501142 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568712 4.715926 27 C 5.179959 5.774615 6.983534 5.293230 4.100222 28 C 7.328224 7.754266 9.364838 7.626030 5.958056 29 C 6.537152 7.042553 8.246554 6.554564 5.481920 30 C 7.501973 7.943362 9.359977 7.624935 6.283418 31 C 8.873260 9.269082 10.655301 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714524 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669548 6.460480 41 H 5.578554 5.723180 3.413903 5.318315 6.969985 42 H 4.941075 2.860607 3.749422 6.231312 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779737 8.538663 6.892030 4.845437 46 H 4.519082 5.192188 6.137586 4.513469 3.686331 47 H 8.268458 8.647563 10.346989 8.606371 6.854278 48 H 6.995147 7.489929 8.494185 6.867060 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190234 6.804910 4.131263 4.812834 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705523 1.466535 9.215924 9.074609 25 C 4.521427 4.155540 7.319572 5.120155 4.788862 26 C 9.080988 9.059640 2.503940 10.442279 10.426597 27 C 8.057464 7.472849 2.471646 9.349186 8.840936 28 C 10.267254 10.042523 3.769098 11.619243 11.420360 29 C 9.370703 8.632017 3.747967 10.643844 9.987399 30 C 10.402830 9.856777 4.259227 11.716542 11.226897 31 C 11.743529 11.068671 5.686718 13.041330 12.426946 32 H 2.760639 3.813398 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594593 5.440141 5.706280 34 H 2.947667 4.204132 4.614101 4.235902 5.206714 35 H 4.580973 3.791790 4.031488 5.600565 4.956731 36 H 3.415810 2.923454 5.315201 4.191093 3.782416 37 H 4.580928 4.559248 4.307634 5.533357 5.510790 38 H 3.956537 2.865159 4.874897 5.005962 4.173293 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694765 7.032596 4.001132 5.209386 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390814 4.671948 8.060208 5.861206 5.188252 45 H 9.207632 9.455106 2.734137 10.574120 10.798562 46 H 7.291316 6.512894 2.653293 8.536369 7.867824 47 H 11.198415 11.070649 4.643283 12.560334 12.448112 48 H 9.705413 8.710571 4.612886 10.921146 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792499 0.000000 24 C 7.847655 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216025 8.073956 0.000000 26 C 8.889413 3.026678 11.028800 1.398222 9.189530 27 C 8.047324 3.762481 9.668261 1.398191 7.930169 28 C 9.956591 4.405712 12.120125 2.416766 10.050996 29 C 9.210132 4.942932 10.891589 2.416757 8.909769 30 C 10.106864 5.207367 12.063348 2.792942 9.928077 31 C 11.354443 6.611674 13.326130 4.220453 11.030693 32 H 4.771386 4.225301 4.816039 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607985 3.877967 34 H 2.645235 4.380472 5.192241 5.889972 4.125361 35 H 6.308972 4.833282 5.727500 4.808716 6.486180 36 H 5.978645 5.788415 4.315964 6.336008 6.422927 37 H 6.866789 4.696292 5.918205 5.337367 7.509299 38 H 3.743988 5.581990 5.059072 5.562386 3.225333 39 H 4.678731 7.179795 3.365266 7.308239 4.239177 40 H 4.578297 8.487905 2.155553 9.943326 5.812658 41 H 5.648268 9.350621 2.135559 9.735987 5.304312 42 H 1.077201 6.800826 4.889282 8.190628 3.140515 43 H 7.491642 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493814 5.744412 8.685447 1.076893 45 H 9.011168 2.731423 11.279799 2.155349 9.531901 46 H 7.442396 4.017647 8.758574 2.137561 7.220021 47 H 10.805594 5.067549 13.111051 3.397110 10.958418 48 H 9.558851 5.880370 11.036014 3.397147 9.038862 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484089 8.363947 33 H 5.678144 4.916030 6.773054 6.146160 6.979712 34 H 6.899057 6.377863 8.126451 7.687783 8.479599 35 H 6.150588 4.565755 7.074608 5.743890 6.905394 36 H 7.639322 6.260893 8.677017 7.486566 8.615078 37 H 6.509505 5.482723 7.585332 6.720888 7.682272 38 H 6.873409 5.226624 7.725618 6.299130 7.480111 39 H 8.690666 6.897225 9.565422 7.963967 9.247128 40 H 11.112743 10.182994 12.338478 11.505085 12.523710 41 H 11.112526 9.370712 12.031884 10.437432 11.729576 42 H 9.166600 8.548593 10.314493 9.767895 10.593168 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803739 8.399792 10.562400 9.268836 10.321096 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294455 3.328526 0.000000 34 H 9.846650 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674945 0.000000 36 H 9.883092 2.508917 4.709121 4.522770 1.771593 37 H 8.980781 2.482550 4.885742 4.825138 1.768737 38 H 8.647589 4.021465 2.527251 3.475706 3.438399 39 H 10.390677 4.256084 4.486578 4.652261 3.442167 40 H 13.875085 4.513951 6.118342 4.702632 6.487320 41 H 12.865169 5.744478 6.555639 6.209520 5.500869 42 H 11.887827 4.687309 3.638433 2.544113 6.700399 43 H 6.623419 5.160312 4.587258 5.141618 5.891203 44 H 11.334385 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840008 5.867576 6.891174 6.631546 46 H 4.589354 5.530703 4.446612 5.899214 3.688220 47 H 2.664816 8.941154 7.651598 8.952882 8.098481 48 H 2.666825 8.004644 6.646397 8.236640 5.947166 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405782 0.000000 40 H 5.021529 6.209496 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214794 6.991692 4.554503 5.339765 4.212588 43 H 6.831469 5.670337 6.556949 8.231805 9.323958 44 H 7.098663 8.263757 3.744278 4.600375 6.581959 45 H 7.972309 6.748446 7.384619 9.197656 11.157182 46 H 5.406840 4.840988 4.341396 5.882832 9.420587 47 H 9.670489 8.509715 8.744785 10.619194 13.242985 48 H 7.709259 7.107710 6.403270 7.938103 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130515 0.000000 43 H 10.389270 7.447218 0.000000 44 H 5.505682 4.152652 9.280197 0.000000 45 H 11.556809 9.167441 2.264010 10.224159 0.000000 46 H 8.351949 8.005050 4.767167 7.662312 4.279379 47 H 13.080874 11.118338 4.706558 11.477678 2.452030 48 H 10.373803 10.204435 6.322577 9.286163 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335356669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936997101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000003403 -0.000002041 2 9 0.000000123 -0.000003733 -0.000001403 3 9 0.000000473 -0.000000402 -0.000001861 4 8 -0.000000014 0.000001449 0.000000489 5 7 -0.000000686 -0.000001872 0.000002558 6 7 0.000000370 0.000000224 -0.000001161 7 7 -0.000001113 -0.000000194 0.000003767 8 7 -0.000001380 -0.000002346 0.000004568 9 7 -0.000000179 0.000005532 0.000002212 10 6 0.000000074 -0.000000361 -0.000000295 11 6 0.000000532 -0.000000679 -0.000002151 12 6 -0.000000408 -0.000001968 0.000001182 13 6 0.000000207 -0.000000351 -0.000000812 14 6 0.000000952 0.000001051 -0.000003421 15 6 0.000000294 -0.000001097 -0.000001686 16 6 0.000000194 -0.000002048 -0.000001286 17 6 0.000000172 0.000001284 -0.000000574 18 6 0.000000251 -0.000000563 -0.000000871 19 6 0.000000209 -0.000002118 -0.000001689 20 6 0.000000378 0.000001313 -0.000000876 21 6 -0.000001137 -0.000003140 0.000003327 22 6 0.000000180 -0.000002480 -0.000001361 23 6 0.000000346 -0.000000367 -0.000001636 24 6 0.000000093 0.000000705 -0.000000229 25 6 -0.000001198 -0.000000776 0.000004931 26 6 -0.000000097 0.000000040 -0.000000145 27 6 0.000000073 0.000002614 0.000000380 28 6 -0.000000051 0.000001229 0.000000723 29 6 -0.000000164 0.000003889 0.000000795 30 6 -0.000000118 0.000003200 0.000001071 31 6 0.000000239 0.000004587 0.000001516 32 1 0.000000552 -0.000001990 -0.000002790 33 1 -0.000000549 -0.000001671 0.000001668 34 1 -0.000000393 -0.000003403 0.000000541 35 1 0.000000867 0.000002308 -0.000002747 36 1 0.000001035 0.000001337 -0.000003696 37 1 0.000001269 0.000000739 -0.000004744 38 1 -0.000000361 0.000001471 0.000001790 39 1 0.000000196 0.000002593 -0.000000056 40 1 0.000000279 -0.000003438 -0.000002129 41 1 0.000000400 0.000002614 -0.000000753 42 1 -0.000001013 -0.000004602 0.000002642 43 1 0.000000037 -0.000003440 -0.000001202 44 1 -0.000001502 0.000000337 0.000005974 45 1 0.000000055 -0.000001414 -0.000000557 46 1 0.000000199 0.000003150 0.000000174 47 1 -0.000000028 0.000000789 0.000000596 48 1 0.000000085 0.000005400 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000051 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.32D-11 DEPred=-2.28D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.31167126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49982 0.50018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 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0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 0.00000 2.14044 A56 2.21508 0.00000 -0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 -0.00000 0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 0.00000 2.08450 A62 2.13063 0.00000 -0.00000 0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 -0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 -0.00000 0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 -0.00000 0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A72 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 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0.00286 D80 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 -0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 -0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03078 0.00000 0.00002 0.00000 0.00002 -3.03076 D90 0.11120 0.00000 0.00002 0.00000 0.00002 0.11122 D91 0.11731 0.00000 0.00002 0.00000 0.00002 0.11732 D92 -3.02390 0.00000 0.00002 0.00000 0.00002 -3.02388 D93 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D94 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 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-0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.280025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597330 2.605476 2 9 0 -3.552192 -0.914081 1.745986 3 9 0 -6.931273 -0.946163 -1.482585 4 8 0 -0.781812 0.289167 -1.229429 5 7 0 -2.155324 1.985559 0.792028 6 7 0 1.555545 -1.055265 0.244780 7 7 0 -1.943811 2.720315 -0.320346 8 7 0 -3.759606 3.467978 0.783468 9 7 0 8.629796 0.828580 -1.738316 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868845 -1.561534 0.269908 12 6 0 -1.356861 0.807934 1.038786 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773309 -2.487954 -0.938978 15 6 0 0.484339 -1.383575 0.891252 16 6 0 -3.928508 -0.752147 0.455809 17 6 0 -3.410412 -0.241551 -1.794936 18 6 0 2.646539 -0.947037 1.074618 19 6 0 -5.262377 -0.941252 0.156316 20 6 0 -4.740100 -0.422364 -2.148877 21 6 0 -3.247930 2.435171 1.424825 22 6 0 2.385731 -1.203369 2.393209 23 6 0 -5.644074 -0.769088 -1.162303 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930775 3.596649 -0.276157 26 6 0 5.115887 -0.571098 1.249850 27 6 0 4.002989 -0.207981 -0.854857 28 6 0 6.321953 -0.210267 0.681424 29 6 0 5.204964 0.153677 -1.433398 30 6 0 6.373605 0.155441 -0.667374 31 6 0 7.618519 0.527042 -1.258891 32 1 0 -1.530340 -1.997881 1.019779 33 1 0 -0.309783 1.097453 1.110584 34 1 0 -1.677497 0.381432 1.984434 35 1 0 -0.088053 -2.064646 -1.668711 36 1 0 -1.750479 -2.615727 -1.401888 37 1 0 -0.402016 -3.464960 -0.634796 38 1 0 -1.000097 1.231859 -1.316843 39 1 0 -2.680051 0.024166 -2.544450 40 1 0 -5.973702 -1.208751 0.922032 41 1 0 -5.077584 -0.298348 -3.166824 42 1 0 -3.619611 1.987750 2.331483 43 1 0 3.059519 -1.180712 3.232075 44 1 0 -3.047992 4.353597 -1.033118 45 1 0 5.093741 -0.861463 2.290916 46 1 0 3.092478 -0.211835 -1.435478 47 1 0 7.227142 -0.212509 1.271155 48 1 0 5.247033 0.436377 -2.475356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946631 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073114 4.828731 7 N 5.862490 4.479448 6.298305 2.843793 1.349808 8 N 7.011577 4.491314 5.888897 4.798318 2.184344 9 N 9.333277 12.789764 15.664035 9.440779 11.138225 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550788 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983034 4.281206 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235069 9.913313 4.311661 5.633636 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788287 3.378344 5.783897 4.210955 1.340288 22 C 1.712068 5.980094 10.094281 5.038303 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055692 5.099749 6.617436 25 C 6.978956 4.982159 6.172244 4.057858 2.082776 26 C 4.700954 8.689038 12.358840 6.455209 7.721179 27 C 4.959418 8.021454 10.977115 4.825120 6.741563 28 C 6.071266 9.956274 13.448884 7.373213 8.757746 29 C 6.274979 9.377440 12.186071 5.991782 7.904566 30 C 6.752637 10.270815 13.375271 7.178703 8.844310 31 C 8.176438 11.657226 14.625896 8.403750 10.092649 32 H 2.792563 2.406219 6.044669 3.293906 4.038597 33 H 3.253357 3.868232 7.398988 2.520278 2.072735 34 H 3.180027 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936520 2.492931 5.170397 36 H 4.823346 4.006355 5.443766 3.066996 5.113608 37 H 3.908463 4.700928 7.049417 3.819856 5.900684 38 H 5.137427 4.527601 6.320609 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905699 40 H 6.925842 2.574770 2.601552 5.816207 4.980013 41 H 8.292878 5.180893 2.586984 4.748930 5.424790 42 H 5.645768 2.961076 5.841409 4.859875 2.124632 43 H 2.445002 6.781908 11.049840 6.068063 6.570669 44 H 7.934115 5.977129 6.585541 4.657650 3.120195 45 H 4.433386 8.663249 12.603470 6.945423 7.931024 46 H 4.880080 7.400440 10.050724 3.911979 6.109808 47 H 6.772713 10.812572 14.442370 8.405233 9.648406 48 H 7.094058 9.852402 12.296672 6.158001 8.238364 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834688 12.916002 0.000000 10 C 3.194209 2.957285 4.400518 10.307647 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547402 2.418461 3.593634 10.365618 1.543370 13 C 4.628595 3.288605 4.147158 11.729981 1.526363 14 C 2.979504 5.373904 6.881709 10.002836 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074240 4.236194 12.846162 2.558862 17 C 5.429853 3.619114 4.531082 12.087804 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380055 19 C 6.819449 4.964591 4.700314 14.132035 3.846636 20 C 6.765007 4.586850 4.969384 13.434566 3.828263 21 C 6.053844 2.197193 1.319030 12.396249 3.519276 22 C 2.308005 6.442330 7.885298 7.758006 4.737198 23 C 7.341410 5.155266 5.028913 14.374550 4.311337 24 C 2.445362 6.791880 8.700615 5.379526 5.486826 25 C 6.483730 1.320611 1.351415 11.976933 4.057462 26 C 3.731034 7.945958 9.762480 4.820352 6.766369 27 C 2.813730 6.650192 8.743836 4.823101 5.550227 28 C 4.860383 8.826931 10.732089 3.501497 7.862265 29 C 4.194768 7.676686 9.811351 3.503990 6.839511 30 C 5.050894 8.710822 10.759173 2.586587 7.899096 31 C 6.443941 9.855428 11.928205 1.159075 9.216242 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977123 2.711327 4.198532 9.386405 2.147920 34 H 3.942468 3.294437 3.912066 10.968095 2.193712 35 H 2.716932 5.306391 7.078376 9.185668 2.804510 36 H 4.009532 5.447977 6.769330 10.941962 2.747255 37 H 3.226815 6.382291 7.832657 10.061107 3.485010 38 H 3.768410 2.024624 4.126309 9.647545 1.926691 39 H 5.185099 3.571821 4.909207 11.367039 2.702149 40 H 7.561203 5.763774 5.176216 14.983002 4.705574 41 H 7.497358 5.199548 5.614899 13.827613 4.698394 42 H 6.355825 3.221359 2.146397 12.959743 3.911458 43 H 3.346880 7.271246 8.608511 7.731108 5.745606 44 H 7.216742 2.096394 2.142592 12.218583 4.891956 45 H 4.091828 8.317149 9.969865 5.620911 7.052495 46 H 2.428334 5.933400 8.088004 5.642346 4.775006 47 H 5.825005 9.759134 11.597088 3.479686 8.836929 48 H 4.821952 7.846571 10.046396 3.484270 7.171942 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257271 2.213436 19 C 4.438555 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459462 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501135 6.979108 5.285147 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150486 26 C 6.144776 6.621385 8.269688 6.568708 4.715925 27 C 5.179959 5.774596 6.983527 5.293238 4.100222 28 C 7.328223 7.754265 9.364838 7.626028 5.958055 29 C 6.537152 7.042535 8.246547 6.554572 5.481920 30 C 7.501972 7.943351 9.359973 7.624938 6.283418 31 C 8.873260 9.269070 10.655296 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878437 40 H 5.158419 5.039432 3.415549 5.669551 6.460480 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749426 6.231315 5.502954 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334588 6.779748 8.538667 6.892022 4.845436 46 H 4.519083 5.192160 6.137575 4.513484 3.686331 47 H 8.268457 8.647566 10.346991 8.606367 6.854277 48 H 6.995147 7.489904 8.494175 6.867072 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380096 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190238 6.804905 4.131264 4.812839 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870659 7.705521 1.466535 9.215922 9.074608 25 C 4.521424 4.155541 7.319570 5.120151 4.788863 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057457 7.472844 2.471646 9.349180 8.840931 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370696 8.632012 3.747967 10.643838 9.987394 30 C 10.402826 9.856774 4.259227 11.716539 11.226895 31 C 11.743524 11.068668 5.686718 13.041326 12.426944 32 H 2.760639 3.813396 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204133 4.614096 4.235902 5.206715 35 H 4.580975 3.791791 4.031488 5.600568 4.956732 36 H 3.415813 2.923453 5.315202 4.191097 3.782416 37 H 4.580930 4.559247 4.307636 5.533359 5.510790 38 H 3.956535 2.865158 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694771 7.032590 4.001135 5.209392 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390810 4.671948 8.060207 5.861201 5.188252 45 H 9.207635 9.455109 2.734137 10.574122 10.798565 46 H 7.291307 6.512885 2.653293 8.536361 7.867817 47 H 11.198416 11.070651 4.643283 12.560335 12.448114 48 H 9.705404 8.710563 4.612886 10.921138 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847647 2.534264 9.728020 0.000000 25 C 2.083976 7.644013 5.216024 8.073951 0.000000 26 C 8.889415 3.026679 11.028800 1.398222 9.189536 27 C 8.047300 3.762480 9.668257 1.398191 7.930145 28 C 9.956589 4.405712 12.120124 2.416766 10.050998 29 C 9.210107 4.942931 10.891584 2.416757 8.909743 30 C 10.106849 5.207367 12.063346 2.792942 9.928064 31 C 11.354427 6.611674 13.326127 4.220453 11.030678 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243601 3.768913 6.091358 4.607977 3.877968 34 H 2.645235 4.380470 5.192242 5.889965 4.125361 35 H 6.308973 4.833281 5.727503 4.808717 6.486181 36 H 5.978648 5.788415 4.315966 6.336009 6.422926 37 H 6.866790 4.696291 5.918205 5.337370 7.509299 38 H 3.743989 5.581994 5.059070 5.562385 3.225334 39 H 4.678736 7.179796 3.365265 7.308238 4.239181 40 H 4.578297 8.487904 2.155553 9.943324 5.812653 41 H 5.648274 9.350621 2.135559 9.735986 5.304315 42 H 1.077201 6.800823 4.889288 8.190618 3.140515 43 H 7.491641 1.076197 9.758715 2.940266 8.427010 44 H 3.124390 8.493817 5.744409 8.685442 1.076893 45 H 9.011181 2.731425 11.279801 2.155349 9.531919 46 H 7.442362 4.017645 8.758567 2.137561 7.219983 47 H 10.805598 5.067550 13.111052 3.397111 10.958428 48 H 9.558817 5.880369 11.036007 3.397147 9.038824 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363948 33 H 5.678147 4.916007 6.773052 6.146137 6.979699 34 H 6.899057 6.377845 8.126448 7.687765 8.479588 35 H 6.150584 4.565763 7.074606 5.743898 6.905396 36 H 7.639319 6.260900 8.677014 7.486573 8.615081 37 H 6.509500 5.482738 7.585330 6.720902 7.682279 38 H 6.873414 5.226609 7.725621 6.299115 7.480105 39 H 8.690667 6.897220 9.565422 7.963961 9.247126 40 H 11.112743 10.182988 12.338477 11.505079 12.523707 41 H 11.112527 9.370709 12.031884 10.437428 11.729575 42 H 9.166600 8.548569 10.314489 9.767870 10.593152 43 H 2.920529 4.305735 4.253359 5.305673 5.289061 44 H 9.803748 8.399768 10.562404 9.268810 10.321084 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294442 3.328527 0.000000 34 H 9.846638 2.571642 1.773962 0.000000 35 H 8.141011 3.051660 4.215747 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980789 2.482550 4.885742 4.825137 1.768737 38 H 8.647582 4.021465 2.527252 3.475706 3.438398 39 H 10.390674 4.256082 4.486579 4.652262 3.442166 40 H 13.875082 4.513951 6.118342 4.702633 6.487324 41 H 12.865167 5.744476 6.555640 6.209521 5.500870 42 H 11.887810 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587260 5.141617 5.891202 44 H 11.334370 6.845358 4.764002 5.173197 7.096412 45 H 4.572043 6.840006 5.867590 6.891182 6.631537 46 H 4.589354 5.530704 4.446577 5.899189 3.688236 47 H 2.664816 8.941153 7.651602 8.952884 8.098475 48 H 2.666825 8.004646 6.646367 8.236617 5.947179 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023009 4.583690 2.405782 0.000000 40 H 5.021534 6.209499 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214798 6.991694 4.554504 5.339771 4.212590 43 H 6.831468 5.670336 6.556954 8.231806 9.323957 44 H 7.098662 8.263757 3.744278 4.600378 6.581953 45 H 7.972301 6.748432 7.384632 9.197660 11.157184 46 H 5.406852 4.841013 4.341371 5.882823 9.420580 47 H 9.670485 8.509709 8.744792 10.619196 13.242986 48 H 7.709270 7.107732 6.403247 7.938095 11.838648 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389270 7.447215 0.000000 44 H 5.505683 4.152652 9.280201 0.000000 45 H 11.556811 9.167452 2.264014 10.224180 0.000000 46 H 8.351944 8.005018 4.767165 7.662274 4.279379 47 H 13.080876 11.118340 4.706560 11.477690 2.452030 48 H 10.373797 10.204403 6.322575 9.286124 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337696062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939336487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2312 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003410 -0.000001989 2 9 0.000000095 -0.000003720 -0.000001553 3 9 0.000000426 -0.000000409 -0.000001899 4 8 -0.000000009 0.000001450 0.000000473 5 7 -0.000000892 -0.000001884 0.000002842 6 7 0.000000305 0.000000208 -0.000001153 7 7 -0.000000934 -0.000000319 0.000003789 8 7 -0.000001349 -0.000002488 0.000004681 9 7 -0.000000164 0.000005529 0.000002210 10 6 0.000000013 -0.000000374 -0.000000253 11 6 0.000000460 -0.000000700 -0.000002111 12 6 -0.000000454 -0.000001919 0.000001138 13 6 0.000000111 -0.000000411 -0.000000640 14 6 0.000000945 0.000001032 -0.000003406 15 6 0.000000403 -0.000001056 -0.000001768 16 6 0.000000177 -0.000002051 -0.000001319 17 6 0.000000278 0.000001300 -0.000000497 18 6 0.000000150 -0.000000576 -0.000000927 19 6 0.000000336 -0.000002100 -0.000001701 20 6 0.000000302 0.000001320 -0.000000960 21 6 -0.000001000 -0.000003203 0.000003163 22 6 0.000000135 -0.000002498 -0.000001279 23 6 0.000000360 -0.000000407 -0.000001418 24 6 0.000000117 0.000000720 -0.000000255 25 6 -0.000001367 -0.000000572 0.000004880 26 6 0.000000084 0.000000096 -0.000000126 27 6 0.000000146 0.000002634 0.000000252 28 6 -0.000000025 0.000001329 0.000000450 29 6 0.000000111 0.000003867 0.000000931 30 6 -0.000000045 0.000003207 0.000001045 31 6 -0.000000164 0.000004476 0.000001695 32 1 0.000000583 -0.000001978 -0.000002816 33 1 -0.000000544 -0.000001672 0.000001662 34 1 -0.000000370 -0.000003383 0.000000509 35 1 0.000000877 0.000002311 -0.000002759 36 1 0.000001042 0.000001340 -0.000003694 37 1 0.000001265 0.000000751 -0.000004752 38 1 -0.000000339 0.000001495 0.000001772 39 1 0.000000223 0.000002619 -0.000000105 40 1 0.000000311 -0.000003435 -0.000002166 41 1 0.000000385 0.000002629 -0.000000804 42 1 -0.000000977 -0.000004559 0.000002534 43 1 0.000000059 -0.000003441 -0.000001179 44 1 -0.000001489 0.000000367 0.000005945 45 1 0.000000030 -0.000001376 -0.000000520 46 1 0.000000183 0.000003108 0.000000171 47 1 -0.000000114 0.000000817 0.000000592 48 1 0.000000056 0.000005334 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -6.68D-11 DEPred=-1.28D-11 R= 5.22D+00 Trust test= 5.22D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.14689867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.948539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597315 2.605473 2 9 0 -3.552195 -0.914102 1.745980 3 9 0 -6.931269 -0.946168 -1.482598 4 8 0 -0.781813 0.289185 -1.229419 5 7 0 -2.155337 1.985557 0.792046 6 7 0 1.555549 -1.055261 0.244776 7 7 0 -1.943818 2.720326 -0.320319 8 7 0 -3.759627 3.467968 0.783486 9 7 0 8.629811 0.828541 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269903 12 6 0 -1.356871 0.807934 1.038798 13 6 0 -2.968062 -0.400394 -0.484618 14 6 0 -0.773304 -2.487939 -0.938989 15 6 0 0.484341 -1.383568 0.891248 16 6 0 -3.928509 -0.752157 0.455804 17 6 0 -3.410411 -0.241535 -1.794935 18 6 0 2.646542 -0.947029 1.074614 19 6 0 -5.262376 -0.941266 0.156306 20 6 0 -4.740098 -0.422350 -2.148880 21 6 0 -3.247952 2.435157 1.424836 22 6 0 2.385732 -1.203357 2.393206 23 6 0 -5.644071 -0.769089 -1.162311 24 6 0 3.940035 -0.573322 0.493286 25 6 0 -2.930787 3.596654 -0.276131 26 6 0 5.115883 -0.571049 1.249859 27 6 0 4.003006 -0.208037 -0.854876 28 6 0 6.321951 -0.210229 0.681432 29 6 0 5.204983 0.153610 -1.433419 30 6 0 6.373615 0.155421 -0.667381 31 6 0 7.618532 0.527012 -1.258899 32 1 0 -1.530334 -1.997881 1.019773 33 1 0 -0.309795 1.097456 1.110603 34 1 0 -1.677510 0.381423 1.984442 35 1 0 -0.088052 -2.064624 -1.668720 36 1 0 -1.750475 -2.615713 -1.401897 37 1 0 -0.402007 -3.464945 -0.634814 38 1 0 -1.000097 1.231878 -1.316824 39 1 0 -2.680050 0.024193 -2.544445 40 1 0 -5.973701 -1.208776 0.922018 41 1 0 -5.077581 -0.298325 -3.166827 42 1 0 -3.619639 1.987725 2.331486 43 1 0 3.059520 -1.180701 3.232072 44 1 0 -3.048001 4.353609 -1.033084 45 1 0 5.093728 -0.861365 2.290939 46 1 0 3.092502 -0.211927 -1.435508 47 1 0 7.227133 -0.212432 1.271174 48 1 0 5.247060 0.436266 -2.475388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946619 3.356966 6.048020 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828742 7 N 5.862476 4.479457 6.298313 2.843794 1.349808 8 N 7.011567 4.491321 5.888892 4.798315 2.184344 9 N 9.333278 12.789779 15.664042 9.440792 11.138262 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550777 2.878361 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172319 6.371272 2.792282 4.991859 15 C 1.745331 4.152660 7.798573 2.983031 4.281208 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235074 9.913314 4.311660 5.633644 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596526 21 C 5.788279 3.378348 5.783888 4.210951 1.340287 22 C 1.712068 5.980096 10.094282 5.038297 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055695 5.099753 6.617453 25 C 6.978942 4.982168 6.172249 4.057857 2.082776 26 C 4.700953 8.689038 12.358839 6.455203 7.721170 27 C 4.959420 8.021473 10.977124 4.825143 6.741617 28 C 6.071266 9.956278 13.448885 7.373211 8.757747 29 C 6.274980 9.377460 12.186080 5.991805 7.904621 30 C 6.752638 10.270827 13.375277 7.178714 8.844340 31 C 8.176439 11.657240 14.625902 8.403763 10.092683 32 H 2.792564 2.406215 6.044672 3.293906 4.038597 33 H 3.253341 3.868233 7.398987 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377389 4.998416 6.936512 2.492931 5.170396 36 H 4.823350 4.006345 5.443760 3.066999 5.113607 37 H 3.908473 4.700921 7.049414 3.819856 5.900684 38 H 5.137413 4.527605 6.320615 0.971575 2.519909 39 H 6.387574 4.477586 4.487982 2.324396 3.905693 40 H 6.925842 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645763 2.961075 5.841392 4.859870 2.124632 43 H 2.445002 6.781911 11.049841 6.068056 6.570666 44 H 7.934101 5.977139 6.585551 4.657650 3.120195 45 H 4.433385 8.663241 12.603465 6.945407 7.930990 46 H 4.880083 7.400466 10.050737 3.912020 6.109889 47 H 6.772712 10.812570 14.442367 8.405224 9.648392 48 H 7.094060 9.852428 12.296685 6.158034 8.238441 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000064 2.252669 0.000000 9 N 7.584628 10.834722 12.916047 0.000000 10 C 3.194214 2.957287 4.400516 10.307661 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547415 2.418461 3.593634 10.365648 1.543369 13 C 4.628599 3.288611 4.147154 11.729992 1.526363 14 C 2.979500 5.373907 6.881705 10.002827 2.537745 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074249 4.236196 12.846174 2.558862 17 C 5.429855 3.619117 4.531073 12.087812 2.539147 18 C 1.374995 6.038769 7.785625 6.845786 4.380058 19 C 6.819452 4.964601 4.700314 14.132045 3.846636 20 C 6.765008 4.586855 4.969374 13.434573 3.828263 21 C 6.053856 2.197193 1.319030 12.396292 3.519272 22 C 2.308005 6.442322 7.885297 7.758007 4.737196 23 C 7.341411 5.155274 5.028908 14.374558 4.311337 24 C 2.445362 6.791892 8.700634 5.379526 5.486832 25 C 6.483739 1.320611 1.351415 11.976973 4.057462 26 C 3.731036 7.945941 9.762470 4.820352 6.766366 27 C 2.813728 6.650246 8.743896 4.823101 5.550249 28 C 4.860385 8.826924 10.732090 3.501497 7.862266 29 C 4.194768 7.676742 9.811415 3.503990 6.839533 30 C 5.050895 8.710848 10.759209 2.586587 7.899108 31 C 6.443942 9.855459 11.928246 1.159075 9.216255 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977138 2.711324 4.198533 9.386440 2.147920 34 H 3.942482 3.294437 3.912067 10.968125 2.193712 35 H 2.716930 5.306392 7.078372 9.185662 2.804509 36 H 4.009530 5.447981 6.769325 10.941955 2.747255 37 H 3.226807 6.382293 7.832654 10.061088 3.485010 38 H 3.768412 2.024625 4.126306 9.647563 1.926692 39 H 5.185101 3.571821 4.909195 11.367047 2.702150 40 H 7.561206 5.763784 5.176220 14.983012 4.705573 41 H 7.497360 5.199551 5.614885 13.827619 4.698394 42 H 6.355839 3.221359 2.146397 12.959788 3.911453 43 H 3.346880 7.271237 8.608511 7.731109 5.745603 44 H 7.216749 2.096394 2.142592 12.218623 4.891958 45 H 4.091832 8.317105 9.969826 5.620910 7.052483 46 H 2.428331 5.933487 8.088091 5.642345 4.775041 47 H 5.825008 9.759111 11.597071 3.479687 8.836925 48 H 4.821950 7.846654 10.046486 3.484270 7.171972 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371326 5.852674 4.257270 2.213436 19 C 4.438554 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808443 2.431123 4.633136 6.120546 21 C 4.792443 2.524494 3.429971 5.995700 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914444 5.501151 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002656 6.489714 6.150487 26 C 6.144778 6.621380 8.269686 6.568717 4.715926 27 C 5.179959 5.774641 6.983544 5.293218 4.100222 28 C 7.328225 7.754268 9.364838 7.626033 5.958057 29 C 6.537153 7.042579 8.246564 6.554553 5.481920 30 C 7.501974 7.943377 9.359982 7.624931 6.283419 31 C 8.873261 9.269098 10.655307 8.922734 7.692212 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194911 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215283 2.419912 2.688823 3.745829 3.730911 39 H 3.703450 3.899318 2.122760 3.538923 4.878437 40 H 5.158417 5.039432 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318315 6.969986 42 H 4.941072 2.860606 3.749414 6.231307 5.502959 43 H 4.934724 5.316919 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786205 7.210401 7.006832 45 H 6.334593 6.779723 8.538658 6.892042 4.845439 46 H 4.519082 5.192227 6.137601 4.513449 3.686331 47 H 8.268459 8.647558 10.346987 8.606378 6.854279 48 H 6.995146 7.489963 8.494198 6.867043 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190227 6.804917 4.131260 4.812826 22 C 6.620177 7.215324 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705524 1.466535 9.215927 9.074610 25 C 4.521431 4.155539 7.319574 5.120159 4.788862 26 C 9.080988 9.059638 2.503940 10.442278 10.426596 27 C 8.057473 7.472856 2.471646 9.349193 8.840941 28 C 10.267255 10.042522 3.769099 11.619244 11.420359 29 C 9.370712 8.632025 3.747967 10.643852 9.987405 30 C 10.402836 9.856780 4.259227 11.716547 11.226900 31 C 11.743535 11.068676 5.686719 13.041336 12.426950 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204131 4.614108 4.235901 5.206713 35 H 4.580969 3.791787 4.031489 5.600561 4.956727 36 H 3.415805 2.923455 5.315201 4.191088 3.782416 37 H 4.580925 4.559249 4.307632 5.533355 5.510791 38 H 3.956539 2.865162 4.874894 5.005966 4.173296 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334747 4.694755 7.032605 4.001122 5.209373 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390820 4.671949 8.060209 5.861213 5.188255 45 H 9.207628 9.455101 2.734137 10.574117 10.798559 46 H 7.291330 6.512906 2.653294 8.536380 7.867833 47 H 11.198413 11.070646 4.643283 12.560333 12.448110 48 H 9.705426 8.710582 4.612886 10.921157 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764653 8.792499 0.000000 24 C 7.847667 2.534264 9.728023 0.000000 25 C 2.083976 7.644007 5.216028 8.073964 0.000000 26 C 8.889410 3.026677 11.028799 1.398222 9.189521 27 C 8.047357 3.762482 9.668267 1.398191 7.930202 28 C 9.956594 4.405712 12.120125 2.416767 10.050993 29 C 9.210168 4.942933 10.891596 2.416757 8.909805 30 C 10.106885 5.207368 12.063352 2.792942 9.928095 31 C 11.354467 6.611674 13.326134 4.220453 11.030714 32 H 4.771385 4.225301 4.816041 5.677279 5.910961 33 H 3.243602 3.768909 6.091358 4.607996 3.877967 34 H 2.645235 4.380474 5.192239 5.889982 4.125361 35 H 6.308968 4.833284 5.727496 4.808715 6.486179 36 H 5.978640 5.788416 4.315961 6.336007 6.422927 37 H 6.866787 4.696294 5.918203 5.337362 7.509299 38 H 3.743986 5.581983 5.059075 5.562387 3.225333 39 H 4.678723 7.179793 3.365266 7.308239 4.239174 40 H 4.578295 8.487906 2.155553 9.943328 5.812663 41 H 5.648260 9.350620 2.135559 9.735988 5.304311 42 H 1.077201 6.800831 4.889271 8.190642 3.140515 43 H 7.491644 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493809 5.744417 8.685453 1.076893 45 H 9.011150 2.731421 11.279796 2.155350 9.531875 46 H 7.442444 4.017649 8.758583 2.137561 7.220073 47 H 10.805588 5.067548 13.111049 3.397111 10.958404 48 H 9.558899 5.880371 11.036023 3.397147 9.038915 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678140 4.916062 6.773056 6.146191 6.979729 34 H 6.899057 6.377887 8.126455 7.687807 8.479614 35 H 6.150594 4.565743 7.074613 5.743880 6.905391 36 H 7.639327 6.260884 8.677020 7.486557 8.615076 37 H 6.509511 5.482701 7.585335 6.720867 7.682263 38 H 6.873399 5.226642 7.725613 6.299149 7.480118 39 H 8.690663 6.897232 9.565421 7.963974 9.247132 40 H 11.112742 10.183001 12.338479 11.505093 12.523715 41 H 11.112524 9.370716 12.031883 10.437436 11.729578 42 H 9.166601 8.548625 10.314500 9.767929 10.593190 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803728 8.399826 10.562395 9.268873 10.321113 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328525 0.000000 34 H 9.846667 2.571641 1.773962 0.000000 35 H 8.141005 3.051660 4.215751 4.674946 0.000000 36 H 9.883089 2.508916 4.709122 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825138 1.768737 38 H 8.647598 4.021465 2.527249 3.475705 3.438398 39 H 10.390681 4.256087 4.486578 4.652260 3.442165 40 H 13.875091 4.513951 6.118342 4.702631 6.487315 41 H 12.865172 5.744481 6.555639 6.209518 5.500867 42 H 11.887852 4.687306 3.638434 2.544113 6.700394 43 H 6.623421 5.160311 4.587255 5.141620 5.891205 44 H 11.334405 6.845361 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867558 6.891163 6.631559 46 H 4.589354 5.530701 4.446660 5.899248 3.688197 47 H 2.664816 8.941155 7.651592 8.952880 8.098489 48 H 2.666825 8.004642 6.646438 8.236672 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023017 4.583695 2.405784 0.000000 40 H 5.021523 6.209493 5.975445 4.938088 0.000000 41 H 4.422092 6.188664 4.731798 2.497906 4.283761 42 H 6.214785 6.991688 4.554500 5.339755 4.212580 43 H 6.831469 5.670339 6.556942 8.231803 9.323959 44 H 7.098665 8.263758 3.744279 4.600374 6.581967 45 H 7.972320 6.748464 7.384601 9.197651 11.157179 46 H 5.406823 4.840954 4.341431 5.882844 9.420598 47 H 9.670496 8.509724 8.744774 10.619191 13.242984 48 H 7.709245 7.107681 6.403300 7.938114 11.838666 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389269 7.447224 0.000000 44 H 5.505683 4.152652 9.280192 0.000000 45 H 11.556806 9.167428 2.264004 10.224130 0.000000 46 H 8.351957 8.005095 4.767171 7.662365 4.279379 47 H 13.080872 11.118337 4.706555 11.477661 2.452029 48 H 10.373810 10.204481 6.322580 9.286219 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332118115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933758548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2312 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1579 754. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 -0.000003490 -0.000002166 2 9 0.000000138 -0.000003758 -0.000001327 3 9 0.000000573 -0.000000392 -0.000001801 4 8 -0.000000020 0.000001467 0.000000510 5 7 -0.000000546 -0.000001794 0.000002241 6 7 0.000000416 0.000000194 -0.000001272 7 7 -0.000001206 -0.000000205 0.000003686 8 7 -0.000001528 -0.000002424 0.000004406 9 7 -0.000000022 0.000005608 0.000002144 10 6 0.000000102 -0.000000330 -0.000000380 11 6 0.000000559 -0.000000674 -0.000002138 12 6 -0.000000362 -0.000001945 0.000001195 13 6 0.000000320 -0.000000284 -0.000000940 14 6 0.000000955 0.000001015 -0.000003439 15 6 0.000000109 -0.000001060 -0.000001500 16 6 0.000000104 -0.000002073 -0.000001220 17 6 0.000000104 0.000001273 -0.000000637 18 6 0.000000280 -0.000000627 -0.000000794 19 6 0.000000242 -0.000002122 -0.000001621 20 6 0.000000406 0.000001307 -0.000000793 21 6 -0.000001241 -0.000003031 0.000003595 22 6 0.000000195 -0.000002371 -0.000001326 23 6 0.000000253 -0.000000345 -0.000001881 24 6 0.000000159 0.000000711 -0.000000205 25 6 -0.000000953 -0.000000822 0.000005112 26 6 -0.000000025 0.000000038 -0.000000134 27 6 0.000000154 0.000002669 0.000000274 28 6 0.000000013 0.000001313 0.000000463 29 6 0.000000056 0.000003914 0.000000918 30 6 0.000000079 0.000003280 0.000000977 31 6 -0.000000425 0.000004333 0.000001822 32 1 0.000000548 -0.000001986 -0.000002805 33 1 -0.000000568 -0.000001665 0.000001673 34 1 -0.000000421 -0.000003431 0.000000562 35 1 0.000000869 0.000002308 -0.000002748 36 1 0.000001048 0.000001336 -0.000003690 37 1 0.000001267 0.000000743 -0.000004741 38 1 -0.000000405 0.000001451 0.000001800 39 1 0.000000173 0.000002587 -0.000000012 40 1 0.000000231 -0.000003443 -0.000002123 41 1 0.000000419 0.000002604 -0.000000717 42 1 -0.000001047 -0.000004605 0.000002734 43 1 0.000000028 -0.000003431 -0.000001214 44 1 -0.000001488 0.000000295 0.000005981 45 1 0.000000035 -0.000001435 -0.000000569 46 1 0.000000177 0.000003145 0.000000184 47 1 -0.000000110 0.000000771 0.000000579 48 1 0.000000050 0.000005379 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000073 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.73D-11 DEPred=-8.95D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.49736054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26921 0.73079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 -0.00000 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0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.062617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605475 2 9 0 -3.552193 -0.914087 1.745984 3 9 0 -6.931272 -0.946165 -1.482589 4 8 0 -0.781812 0.289172 -1.229426 5 7 0 -2.155328 1.985558 0.792033 6 7 0 1.555546 -1.055264 0.244779 7 7 0 -1.943813 2.720318 -0.320339 8 7 0 -3.759612 3.467975 0.783473 9 7 0 8.629800 0.828569 -1.738318 10 6 0 -1.498920 -0.196722 -0.124170 11 6 0 -0.868845 -1.561532 0.269907 12 6 0 -1.356864 0.807934 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487949 -0.938981 15 6 0 0.484339 -1.383573 0.891251 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410412 -0.241546 -1.794936 18 6 0 2.646540 -0.947034 1.074617 19 6 0 -5.262377 -0.941256 0.156313 20 6 0 -4.740100 -0.422360 -2.148878 21 6 0 -3.247936 2.435168 1.424828 22 6 0 2.385732 -1.203365 2.393208 23 6 0 -5.644073 -0.769088 -1.162305 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930778 3.596651 -0.276150 26 6 0 5.115886 -0.571084 1.249853 27 6 0 4.002994 -0.207997 -0.854862 28 6 0 6.321953 -0.210257 0.681426 29 6 0 5.204970 0.153658 -1.433404 30 6 0 6.373608 0.155435 -0.667376 31 6 0 7.618523 0.527034 -1.258893 32 1 0 -1.530338 -1.997881 1.019777 33 1 0 -0.309787 1.097454 1.110590 34 1 0 -1.677501 0.381429 1.984437 35 1 0 -0.088053 -2.064640 -1.668713 36 1 0 -1.750477 -2.615723 -1.401890 37 1 0 -0.402014 -3.464956 -0.634801 38 1 0 -1.000097 1.231865 -1.316838 39 1 0 -2.680051 0.024174 -2.544448 40 1 0 -5.973702 -1.208759 0.922027 41 1 0 -5.077583 -0.298341 -3.166825 42 1 0 -3.619619 1.987744 2.331484 43 1 0 3.059519 -1.180708 3.232074 44 1 0 -3.047994 4.353600 -1.033109 45 1 0 5.093738 -0.861436 2.290922 46 1 0 3.092485 -0.211861 -1.435486 47 1 0 7.227139 -0.212488 1.271160 48 1 0 5.247041 0.436346 -2.475365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946628 3.356963 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073115 4.828734 7 N 5.862486 4.479451 6.298307 2.843793 1.349808 8 N 7.011575 4.491316 5.888896 4.798317 2.184344 9 N 9.333277 12.789768 15.664037 9.440782 11.138236 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550785 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235071 9.913313 4.311661 5.633639 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788285 3.378346 5.783895 4.210954 1.340288 22 C 1.712068 5.980095 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055693 5.099751 6.617441 25 C 6.978952 4.982162 6.172246 4.057858 2.082776 26 C 4.700953 8.689038 12.358840 6.455208 7.721176 27 C 4.959418 8.021460 10.977117 4.825126 6.741578 28 C 6.071266 9.956276 13.448884 7.373213 8.757747 29 C 6.274979 9.377446 12.186074 5.991788 7.904581 30 C 6.752637 10.270818 13.375273 7.178706 8.844319 31 C 8.176438 11.657230 14.625898 8.403754 10.092658 32 H 2.792563 2.406218 6.044670 3.293906 4.038597 33 H 3.253353 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998420 6.936518 2.492931 5.170397 36 H 4.823347 4.006352 5.443764 3.066997 5.113608 37 H 3.908465 4.700925 7.049416 3.819856 5.900684 38 H 5.137424 4.527602 6.320611 0.971575 2.519910 39 H 6.387577 4.477586 4.487982 2.324396 3.905697 40 H 6.925842 2.574770 2.601553 5.816208 4.980014 41 H 8.292878 5.180893 2.586984 4.748930 5.424789 42 H 5.645767 2.961077 5.841406 4.859874 2.124632 43 H 2.445002 6.781909 11.049840 6.068061 6.570668 44 H 7.934111 5.977132 6.585544 4.657650 3.120195 45 H 4.433386 8.663247 12.603469 6.945418 7.931015 46 H 4.880080 7.400447 10.050727 3.911991 6.109831 47 H 6.772713 10.812572 14.442369 8.405230 9.648402 48 H 7.094058 9.852409 12.296676 6.158010 8.238386 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834698 12.916014 0.000000 10 C 3.194210 2.957285 4.400517 10.307651 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547406 2.418461 3.593634 10.365626 1.543370 13 C 4.628596 3.288607 4.147157 11.729984 1.526363 14 C 2.979503 5.373905 6.881708 10.002833 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074243 4.236195 12.846166 2.558862 17 C 5.429854 3.619114 4.531080 12.087806 2.539147 18 C 1.374995 6.038768 7.785618 6.845785 4.380056 19 C 6.819450 4.964593 4.700315 14.132038 3.846636 20 C 6.765007 4.586851 4.969381 13.434568 3.828263 21 C 6.053847 2.197193 1.319030 12.396261 3.519275 22 C 2.308005 6.442328 7.885297 7.758006 4.737198 23 C 7.341410 5.155268 5.028912 14.374552 4.311337 24 C 2.445362 6.791884 8.700621 5.379526 5.486828 25 C 6.483732 1.320611 1.351415 11.976944 4.057462 26 C 3.731034 7.945953 9.762478 4.820352 6.766368 27 C 2.813729 6.650207 8.743853 4.823101 5.550233 28 C 4.860384 8.826930 10.732090 3.501497 7.862265 29 C 4.194768 7.676702 9.811369 3.503989 6.839517 30 C 5.050895 8.710829 10.759183 2.586587 7.899100 31 C 6.443941 9.855437 11.928216 1.159075 9.216245 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977127 2.711326 4.198532 9.386415 2.147920 34 H 3.942473 3.294437 3.912067 10.968104 2.193712 35 H 2.716931 5.306391 7.078375 9.185666 2.804510 36 H 4.009532 5.447978 6.769329 10.941960 2.747256 37 H 3.226812 6.382291 7.832656 10.061102 3.485010 38 H 3.768411 2.024624 4.126308 9.647550 1.926691 39 H 5.185100 3.571821 4.909204 11.367041 2.702149 40 H 7.561204 5.763777 5.176218 14.983005 4.705574 41 H 7.497358 5.199549 5.614895 13.827614 4.698394 42 H 6.355829 3.221359 2.146397 12.959755 3.911457 43 H 3.346880 7.271243 8.608511 7.731108 5.745605 44 H 7.216744 2.096394 2.142592 12.218594 4.891956 45 H 4.091829 8.317137 9.969855 5.620910 7.052492 46 H 2.428333 5.933424 8.088028 5.642346 4.775016 47 H 5.825006 9.759128 11.597084 3.479686 8.836928 48 H 4.821951 7.846594 10.046422 3.484270 7.171950 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371320 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501140 6.979109 5.285146 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621384 8.269687 6.568710 4.715925 27 C 5.179959 5.774609 6.983532 5.293233 4.100222 28 C 7.328224 7.754266 9.364838 7.626029 5.958056 29 C 6.537153 7.042547 8.246552 6.554566 5.481920 30 C 7.501973 7.943359 9.359976 7.624936 6.283418 31 C 8.873260 9.269078 10.655299 8.922739 7.692211 32 H 1.090999 2.811237 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158418 5.039433 3.415549 5.669549 6.460480 41 H 5.578553 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334590 6.779741 8.538665 6.892027 4.845437 46 H 4.519083 5.192179 6.137583 4.513474 3.686331 47 H 8.268457 8.647564 10.346990 8.606369 6.854278 48 H 6.995147 7.489921 8.494181 6.867064 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190236 6.804909 4.131264 4.812836 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705522 1.466535 9.215924 9.074608 25 C 4.521426 4.155540 7.319571 5.120154 4.788863 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057462 7.472847 2.471646 9.349184 8.840934 28 C 10.267254 10.042523 3.769098 11.619243 11.420360 29 C 9.370700 8.632015 3.747967 10.643842 9.987397 30 C 10.402829 9.856776 4.259227 11.716541 11.226896 31 C 11.743527 11.068670 5.686718 13.041329 12.426945 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947667 4.204133 4.614100 4.235902 5.206715 35 H 4.580973 3.791790 4.031488 5.600566 4.956731 36 H 3.415811 2.923453 5.315201 4.191094 3.782416 37 H 4.580928 4.559248 4.307634 5.533358 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694768 7.032594 4.001133 5.209388 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390813 4.671948 8.060208 5.861205 5.188252 45 H 9.207633 9.455107 2.734137 10.574121 10.798563 46 H 7.291313 6.512891 2.653293 8.536366 7.867821 47 H 11.198415 11.070649 4.643283 12.560334 12.448113 48 H 9.705410 8.710568 4.612886 10.921143 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792499 0.000000 24 C 7.847653 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216025 8.073954 0.000000 26 C 8.889414 3.026678 11.028800 1.398222 9.189532 27 C 8.047316 3.762480 9.668260 1.398191 7.930161 28 C 9.956590 4.405712 12.120124 2.416766 10.050997 29 C 9.210124 4.942932 10.891588 2.416757 8.909760 30 C 10.106859 5.207367 12.063348 2.792942 9.928073 31 C 11.354438 6.611674 13.326129 4.220453 11.030688 32 H 4.771386 4.225301 4.816039 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607983 3.877967 34 H 2.645235 4.380471 5.192241 5.889970 4.125361 35 H 6.308972 4.833282 5.727501 4.808716 6.486180 36 H 5.978646 5.788415 4.315964 6.336008 6.422927 37 H 6.866790 4.696292 5.918205 5.337368 7.509299 38 H 3.743988 5.581991 5.059071 5.562386 3.225333 39 H 4.678733 7.179795 3.365265 7.308238 4.239179 40 H 4.578297 8.487905 2.155553 9.943325 5.812656 41 H 5.648271 9.350621 2.135559 9.735987 5.304313 42 H 1.077201 6.800825 4.889285 8.190625 3.140515 43 H 7.491641 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493815 5.744411 8.685445 1.076893 45 H 9.011173 2.731424 11.279800 2.155349 9.531907 46 H 7.442385 4.017646 8.758571 2.137561 7.220008 47 H 10.805596 5.067550 13.111051 3.397110 10.958421 48 H 9.558840 5.880369 11.036012 3.397147 9.038849 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678145 4.916023 6.773054 6.146152 6.979708 34 H 6.899058 6.377857 8.126450 7.687777 8.479596 35 H 6.150586 4.565757 7.074607 5.743893 6.905394 36 H 7.639321 6.260896 8.677016 7.486568 8.615079 37 H 6.509503 5.482727 7.585331 6.720892 7.682274 38 H 6.873411 5.226619 7.725619 6.299125 7.480109 39 H 8.690666 6.897223 9.565422 7.963965 9.247127 40 H 11.112743 10.182992 12.338478 11.505083 12.523709 41 H 11.112526 9.370711 12.031884 10.437430 11.729575 42 H 9.166601 8.548585 10.314492 9.767887 10.593163 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803742 8.399784 10.562402 9.268827 10.321092 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294451 3.328526 0.000000 34 H 9.846647 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980784 2.482550 4.885742 4.825137 1.768737 38 H 8.647587 4.021465 2.527252 3.475706 3.438399 39 H 10.390675 4.256084 4.486578 4.652261 3.442166 40 H 13.875084 4.513951 6.118342 4.702633 6.487321 41 H 12.865168 5.744478 6.555640 6.209520 5.500869 42 H 11.887822 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587258 5.141618 5.891202 44 H 11.334380 6.845358 4.764002 5.173198 7.096411 45 H 4.572043 6.840007 5.867581 6.891177 6.631543 46 H 4.589354 5.530703 4.446601 5.899206 3.688225 47 H 2.664816 8.941154 7.651600 8.952884 8.098479 48 H 2.666825 8.004645 6.646387 8.236633 5.947171 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023012 4.583692 2.405782 0.000000 40 H 5.021531 6.209497 5.975442 4.938088 0.000000 41 H 4.422091 6.188662 4.731794 2.497905 4.283761 42 H 6.214795 6.991693 4.554503 5.339767 4.212589 43 H 6.831468 5.670337 6.556950 8.231805 9.323958 44 H 7.098663 8.263757 3.744278 4.600377 6.581957 45 H 7.972306 6.748441 7.384624 9.197657 11.157183 46 H 5.406844 4.840996 4.341388 5.882829 9.420585 47 H 9.670488 8.509713 8.744788 10.619194 13.242985 48 H 7.709262 7.107717 6.403262 7.938100 11.838653 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389270 7.447217 0.000000 44 H 5.505683 4.152652 9.280198 0.000000 45 H 11.556810 9.167446 2.264011 10.224166 0.000000 46 H 8.351947 8.005040 4.767166 7.662299 4.279379 47 H 13.080875 11.118340 4.706558 11.477682 2.452030 48 H 10.373801 10.204425 6.322576 9.286150 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335975181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937615615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003387 -0.000001998 2 9 0.000000094 -0.000003712 -0.000001566 3 9 0.000000439 -0.000000405 -0.000001893 4 8 -0.000000001 0.000001421 0.000000479 5 7 -0.000000961 -0.000001904 0.000002829 6 7 0.000000305 0.000000204 -0.000001178 7 7 -0.000000880 -0.000000306 0.000003801 8 7 -0.000001348 -0.000002535 0.000004685 9 7 -0.000000174 0.000005519 0.000002205 10 6 0.000000015 -0.000000373 -0.000000258 11 6 0.000000464 -0.000000696 -0.000002132 12 6 -0.000000449 -0.000001920 0.000001145 13 6 0.000000113 -0.000000408 -0.000000642 14 6 0.000000949 0.000001036 -0.000003413 15 6 0.000000413 -0.000001077 -0.000001739 16 6 0.000000157 -0.000002058 -0.000001305 17 6 0.000000287 0.000001303 -0.000000486 18 6 0.000000120 -0.000000561 -0.000000939 19 6 0.000000365 -0.000002097 -0.000001697 20 6 0.000000287 0.000001316 -0.000000958 21 6 -0.000000976 -0.000003161 0.000003183 22 6 0.000000138 -0.000002524 -0.000001241 23 6 0.000000345 -0.000000414 -0.000001412 24 6 0.000000123 0.000000725 -0.000000249 25 6 -0.000001400 -0.000000568 0.000004898 26 6 0.000000101 0.000000092 -0.000000094 27 6 0.000000135 0.000002643 0.000000210 28 6 -0.000000018 0.000001347 0.000000419 29 6 0.000000139 0.000003864 0.000000944 30 6 -0.000000002 0.000003225 0.000001005 31 6 -0.000000189 0.000004473 0.000001726 32 1 0.000000581 -0.000001975 -0.000002813 33 1 -0.000000543 -0.000001673 0.000001665 34 1 -0.000000371 -0.000003377 0.000000489 35 1 0.000000872 0.000002309 -0.000002751 36 1 0.000001043 0.000001338 -0.000003695 37 1 0.000001268 0.000000745 -0.000004751 38 1 -0.000000351 0.000001505 0.000001773 39 1 0.000000228 0.000002622 -0.000000114 40 1 0.000000310 -0.000003434 -0.000002177 41 1 0.000000385 0.000002631 -0.000000812 42 1 -0.000000970 -0.000004545 0.000002515 43 1 0.000000062 -0.000003442 -0.000001178 44 1 -0.000001488 0.000000369 0.000005936 45 1 0.000000021 -0.000001383 -0.000000515 46 1 0.000000172 0.000003103 0.000000178 47 1 -0.000000119 0.000000814 0.000000602 48 1 0.000000047 0.000005328 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001941 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 0.000000030 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.00D-11 DEPred=-3.06D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.49792231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71041 0.28959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 -0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 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0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A73 2.07091 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-0.79135 D7 1.33324 -0.00000 0.00000 -0.00000 0.00000 1.33325 D8 3.02526 -0.00000 -0.00000 0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 -0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 -0.00000 0.00000 -0.00000 -1.01678 D11 1.05600 -0.00000 -0.00000 0.00000 -0.00000 1.05600 D12 3.12593 -0.00000 -0.00000 0.00000 -0.00000 3.12592 D13 1.96172 -0.00000 -0.00000 0.00000 -0.00000 1.96172 D14 -2.24868 0.00000 -0.00000 0.00000 -0.00000 -2.24868 D15 -0.17876 -0.00000 -0.00000 0.00000 -0.00000 -0.17876 D16 -0.02247 0.00000 -0.00000 0.00000 0.00000 -0.02246 D17 3.12315 0.00000 -0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 -0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 -0.00000 0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 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-2.94918 D43 1.25172 -0.00000 -0.00000 0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 -0.00000 0.00000 -0.00000 -0.85117 D45 -0.83503 0.00000 -0.00000 0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 -0.00000 0.00000 -0.00000 -2.91731 D47 1.26298 0.00000 -0.00000 0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 -0.00000 -0.00000 -0.00000 -3.03220 D49 0.11199 -0.00000 -0.00000 -0.00000 -0.00000 0.11198 D50 1.19254 -0.00000 -0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 -0.00000 -0.00000 -0.00000 -1.94645 D52 -0.92810 0.00000 -0.00000 -0.00000 -0.00000 -0.92810 D53 2.21609 0.00000 -0.00000 -0.00000 -0.00000 2.21608 D54 1.12870 -0.00000 -0.00000 0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 -0.00000 0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 -0.00000 0.00000 -0.00000 -3.06608 D57 -1.03453 0.00000 -0.00000 0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 -0.00000 0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 -0.00000 0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 -0.00000 0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 -0.00000 0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 -0.00000 0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 -0.00000 0.00000 -0.00000 0.00411 D86 -3.13536 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03077 -0.00000 -0.00001 -0.00000 -0.00001 -3.03078 D90 0.11121 -0.00000 -0.00001 -0.00000 -0.00001 0.11120 D91 0.11731 -0.00000 -0.00001 -0.00000 -0.00001 0.11730 D92 -3.02389 -0.00000 -0.00001 -0.00000 -0.00001 -3.02390 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.912359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597322 2.605474 2 9 0 -3.552194 -0.914092 1.745983 3 9 0 -6.931271 -0.946166 -1.482592 4 8 0 -0.781813 0.289176 -1.229424 5 7 0 -2.155331 1.985558 0.792037 6 7 0 1.555547 -1.055263 0.244778 7 7 0 -1.943815 2.720320 -0.320333 8 7 0 -3.759617 3.467973 0.783478 9 7 0 8.629803 0.828559 -1.738321 10 6 0 -1.498920 -0.196720 -0.124169 11 6 0 -0.868844 -1.561530 0.269906 12 6 0 -1.356866 0.807934 1.038792 13 6 0 -2.968062 -0.400396 -0.484618 14 6 0 -0.773306 -2.487946 -0.938983 15 6 0 0.484340 -1.383571 0.891250 16 6 0 -3.928508 -0.752153 0.455806 17 6 0 -3.410412 -0.241543 -1.794936 18 6 0 2.646540 -0.947033 1.074616 19 6 0 -5.262377 -0.941259 0.156310 20 6 0 -4.740099 -0.422357 -2.148879 21 6 0 -3.247941 2.435165 1.424831 22 6 0 2.385732 -1.203362 2.393208 23 6 0 -5.644073 -0.769089 -1.162308 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930782 3.596652 -0.276144 26 6 0 5.115885 -0.571074 1.249855 27 6 0 4.002998 -0.208009 -0.854867 28 6 0 6.321953 -0.210249 0.681428 29 6 0 5.204974 0.153643 -1.433409 30 6 0 6.373610 0.155430 -0.667378 31 6 0 7.618525 0.527026 -1.258895 32 1 0 -1.530337 -1.997881 1.019776 33 1 0 -0.309789 1.097454 1.110594 34 1 0 -1.677504 0.381427 1.984438 35 1 0 -0.088052 -2.064635 -1.668715 36 1 0 -1.750476 -2.615719 -1.401892 37 1 0 -0.402011 -3.464952 -0.634805 38 1 0 -1.000098 1.231869 -1.316834 39 1 0 -2.680051 0.024180 -2.544447 40 1 0 -5.973702 -1.208765 0.922024 41 1 0 -5.077583 -0.298336 -3.166826 42 1 0 -3.619624 1.987739 2.331486 43 1 0 3.059519 -1.180705 3.232074 44 1 0 -3.047998 4.353602 -1.033101 45 1 0 5.093735 -0.861415 2.290927 46 1 0 3.092490 -0.211881 -1.435493 47 1 0 7.227137 -0.212471 1.271164 48 1 0 5.247047 0.436321 -2.475372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946625 3.356964 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073116 4.828737 7 N 5.862483 4.479453 6.298308 2.843793 1.349808 8 N 7.011572 4.491318 5.888895 4.798317 2.184344 9 N 9.333277 12.789772 15.664038 9.440785 11.138244 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550783 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235072 9.913314 4.311661 5.633641 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788283 3.378347 5.783894 4.210953 1.340288 22 C 1.712068 5.980095 10.094281 5.038300 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603869 11.055694 5.099752 6.617445 25 C 6.978949 4.982164 6.172246 4.057857 2.082776 26 C 4.700953 8.689038 12.358840 6.455206 7.721175 27 C 4.959419 8.021464 10.977119 4.825132 6.741590 28 C 6.071266 9.956276 13.448885 7.373212 8.757747 29 C 6.274979 9.377450 12.186076 5.991794 7.904594 30 C 6.752638 10.270821 13.375274 7.178709 8.844326 31 C 8.176438 11.657233 14.625899 8.403756 10.092666 32 H 2.792564 2.406217 6.044670 3.293906 4.038597 33 H 3.253349 3.868233 7.398988 2.520279 2.072735 34 H 3.180023 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998418 6.936516 2.492931 5.170397 36 H 4.823348 4.006350 5.443763 3.066997 5.113608 37 H 3.908468 4.700924 7.049416 3.819856 5.900684 38 H 5.137421 4.527603 6.320611 0.971575 2.519910 39 H 6.387576 4.477586 4.487982 2.324396 3.905696 40 H 6.925842 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645765 2.961078 5.841403 4.859874 2.124632 43 H 2.445002 6.781910 11.049841 6.068059 6.570667 44 H 7.934108 5.977134 6.585545 4.657649 3.120195 45 H 4.433386 8.663245 12.603468 6.945415 7.931008 46 H 4.880081 7.400453 10.050730 3.912000 6.109849 47 H 6.772712 10.812571 14.442369 8.405229 9.648399 48 H 7.094059 9.852415 12.296679 6.158018 8.238404 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000059 2.252669 0.000000 9 N 7.584627 10.834706 12.916025 0.000000 10 C 3.194212 2.957285 4.400517 10.307654 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547409 2.418461 3.593634 10.365633 1.543370 13 C 4.628597 3.288607 4.147156 11.729986 1.526363 14 C 2.979502 5.373905 6.881707 10.002830 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074244 4.236196 12.846168 2.558862 17 C 5.429854 3.619114 4.531078 12.087808 2.539147 18 C 1.374995 6.038769 7.785621 6.845785 4.380057 19 C 6.819451 4.964595 4.700314 14.132040 3.846636 20 C 6.765008 4.586851 4.969379 13.434569 3.828263 21 C 6.053851 2.197193 1.319030 12.396270 3.519275 22 C 2.308005 6.442326 7.885297 7.758006 4.737197 23 C 7.341411 5.155269 5.028911 14.374554 4.311337 24 C 2.445362 6.791887 8.700625 5.379526 5.486829 25 C 6.483735 1.320611 1.351415 11.976954 4.057462 26 C 3.731035 7.945951 9.762476 4.820351 6.766367 27 C 2.813729 6.650220 8.743866 4.823100 5.550238 28 C 4.860384 8.826929 10.732091 3.501497 7.862266 29 C 4.194768 7.676715 9.811384 3.503989 6.839522 30 C 5.050895 8.710836 10.759192 2.586587 7.899102 31 C 6.443941 9.855445 11.928226 1.159075 9.216248 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977131 2.711326 4.198532 9.386423 2.147920 34 H 3.942476 3.294437 3.912067 10.968110 2.193712 35 H 2.716930 5.306391 7.078375 9.185664 2.804510 36 H 4.009531 5.447978 6.769328 10.941958 2.747256 37 H 3.226810 6.382292 7.832656 10.061097 3.485010 38 H 3.768412 2.024624 4.126308 9.647555 1.926691 39 H 5.185100 3.571820 4.909201 11.367043 2.702149 40 H 7.561205 5.763778 5.176219 14.983007 4.705574 41 H 7.497359 5.199548 5.614892 13.827615 4.698394 42 H 6.355833 3.221359 2.146397 12.959765 3.911457 43 H 3.346880 7.271241 8.608510 7.731108 5.745604 44 H 7.216746 2.096394 2.142592 12.218605 4.891956 45 H 4.091830 8.317128 9.969846 5.620910 7.052490 46 H 2.428332 5.933444 8.088048 5.642345 4.775023 47 H 5.825007 9.759124 11.597081 3.479686 8.836927 48 H 4.821951 7.846614 10.046442 3.484270 7.171957 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371322 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501144 6.979110 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144777 6.621383 8.269687 6.568712 4.715926 27 C 5.179959 5.774619 6.983536 5.293228 4.100222 28 C 7.328224 7.754267 9.364838 7.626030 5.958056 29 C 6.537152 7.042558 8.246555 6.554562 5.481920 30 C 7.501973 7.943364 9.359978 7.624934 6.283418 31 C 8.873260 9.269085 10.655302 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893618 4.194910 2.997307 35 H 2.149651 4.146340 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745828 3.730914 39 H 3.703448 3.899319 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669548 6.460481 41 H 5.578554 5.723180 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749422 6.231312 5.502957 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779736 8.538663 6.892031 4.845437 46 H 4.519082 5.192194 6.137588 4.513466 3.686331 47 H 8.268458 8.647563 10.346989 8.606372 6.854278 48 H 6.995147 7.489934 8.494187 6.867057 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190234 6.804911 4.131263 4.812834 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705523 1.466535 9.215925 9.074609 25 C 4.521427 4.155539 7.319573 5.120155 4.788861 26 C 9.080988 9.059640 2.503940 10.442279 10.426597 27 C 8.057465 7.472850 2.471646 9.349187 8.840936 28 C 10.267255 10.042523 3.769098 11.619243 11.420360 29 C 9.370704 8.632018 3.747967 10.643845 9.987399 30 C 10.402831 9.856777 4.259227 11.716543 11.226897 31 C 11.743530 11.068671 5.686718 13.041331 12.426946 32 H 2.760639 3.813398 4.307388 3.973681 4.777575 33 H 4.116421 4.455207 3.594594 5.440141 5.706280 34 H 2.947667 4.204132 4.614102 4.235902 5.206714 35 H 4.580972 3.791790 4.031488 5.600565 4.956730 36 H 3.415809 2.923454 5.315201 4.191093 3.782416 37 H 4.580927 4.559248 4.307634 5.533357 5.510791 38 H 3.956537 2.865159 4.874897 5.005962 4.173293 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694765 7.032597 4.001132 5.209385 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390814 4.671947 8.060209 5.861206 5.188252 45 H 9.207632 9.455106 2.734137 10.574120 10.798562 46 H 7.291318 6.512895 2.653293 8.536371 7.867825 47 H 11.198415 11.070649 4.643283 12.560334 12.448112 48 H 9.705415 8.710573 4.612886 10.921147 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792499 0.000000 24 C 7.847657 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216025 8.073958 0.000000 26 C 8.889413 3.026678 11.028800 1.398222 9.189530 27 C 8.047329 3.762481 9.668262 1.398191 7.930174 28 C 9.956592 4.405712 12.120125 2.416766 10.050997 29 C 9.210138 4.942932 10.891590 2.416757 8.909775 30 C 10.106867 5.207367 12.063349 2.792942 9.928081 31 C 11.354447 6.611674 13.326130 4.220453 11.030698 32 H 4.771386 4.225301 4.816040 5.677280 5.910960 33 H 3.243601 3.768911 6.091358 4.607987 3.877967 34 H 2.645235 4.380472 5.192241 5.889974 4.125361 35 H 6.308972 4.833282 5.727500 4.808716 6.486180 36 H 5.978645 5.788415 4.315963 6.336008 6.422927 37 H 6.866789 4.696292 5.918205 5.337366 7.509299 38 H 3.743988 5.581989 5.059072 5.562387 3.225333 39 H 4.678730 7.179794 3.365266 7.308239 4.239177 40 H 4.578298 8.487906 2.155553 9.943326 5.812658 41 H 5.648268 9.350621 2.135559 9.735987 5.304312 42 H 1.077201 6.800826 4.889282 8.190630 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493813 5.744411 8.685449 1.076893 45 H 9.011166 2.731423 11.279799 2.155349 9.531898 46 H 7.442403 4.017647 8.758575 2.137561 7.220029 47 H 10.805594 5.067549 13.111051 3.397110 10.958417 48 H 9.558859 5.880370 11.036015 3.397147 9.038870 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110296 8.060308 7.484088 8.363947 33 H 5.678144 4.916035 6.773055 6.146165 6.979715 34 H 6.899058 6.377867 8.126452 7.687787 8.479601 35 H 6.150588 4.565753 7.074608 5.743888 6.905393 36 H 7.639323 6.260892 8.677017 7.486564 8.615077 37 H 6.509505 5.482719 7.585332 6.720884 7.682270 38 H 6.873408 5.226627 7.725618 6.299133 7.480113 39 H 8.690665 6.897226 9.565422 7.963967 9.247129 40 H 11.112743 10.182995 12.338478 11.505086 12.523711 41 H 11.112526 9.370712 12.031883 10.437432 11.729576 42 H 9.166601 8.548597 10.314494 9.767900 10.593171 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803739 8.399798 10.562401 9.268843 10.321100 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294458 3.328526 0.000000 34 H 9.846653 2.571641 1.773962 0.000000 35 H 8.141007 3.051660 4.215749 4.674945 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980779 2.482550 4.885742 4.825138 1.768737 38 H 8.647591 4.021465 2.527251 3.475706 3.438399 39 H 10.390677 4.256085 4.486578 4.652261 3.442167 40 H 13.875086 4.513951 6.118342 4.702632 6.487320 41 H 12.865169 5.744479 6.555639 6.209520 5.500869 42 H 11.887831 4.687309 3.638433 2.544113 6.700399 43 H 6.623419 5.160312 4.587257 5.141619 5.891203 44 H 11.334389 6.845359 4.764002 5.173198 7.096411 45 H 4.572043 6.840008 5.867574 6.891173 6.631548 46 H 4.589354 5.530702 4.446619 5.899219 3.688216 47 H 2.664815 8.941154 7.651598 8.952883 8.098481 48 H 2.666825 8.004644 6.646403 8.236645 5.947164 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023014 4.583693 2.405782 0.000000 40 H 5.021528 6.209496 5.975443 4.938088 0.000000 41 H 4.422092 6.188663 4.731794 2.497905 4.283761 42 H 6.214794 6.991692 4.554503 5.339765 4.212588 43 H 6.831469 5.670338 6.556948 8.231805 9.323959 44 H 7.098663 8.263757 3.744278 4.600375 6.581959 45 H 7.972310 6.748447 7.384617 9.197655 11.157182 46 H 5.406837 4.840983 4.341402 5.882833 9.420589 47 H 9.670490 8.509716 8.744784 10.619193 13.242985 48 H 7.709256 7.107706 6.403274 7.938105 11.838657 41 42 43 44 45 41 H 0.000000 42 H 6.130515 0.000000 43 H 10.389269 7.447218 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556809 9.167440 2.264009 10.224157 0.000000 46 H 8.351950 8.005057 4.767168 7.662320 4.279379 47 H 13.080874 11.118338 4.706557 11.477677 2.452030 48 H 10.373804 10.204442 6.322577 9.286173 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334775202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936415637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2385 759. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000003400 -0.000002034 2 9 0.000000110 -0.000003728 -0.000001469 3 9 0.000000455 -0.000000406 -0.000001875 4 8 -0.000000009 0.000001448 0.000000488 5 7 -0.000000781 -0.000001873 0.000002666 6 7 0.000000341 0.000000219 -0.000001171 7 7 -0.000001026 -0.000000245 0.000003778 8 7 -0.000001363 -0.000002410 0.000004611 9 7 -0.000000156 0.000005535 0.000002202 10 6 0.000000045 -0.000000371 -0.000000281 11 6 0.000000503 -0.000000687 -0.000002132 12 6 -0.000000415 -0.000001946 0.000001164 13 6 0.000000171 -0.000000372 -0.000000754 14 6 0.000000947 0.000001041 -0.000003413 15 6 0.000000334 -0.000001087 -0.000001698 16 6 0.000000182 -0.000002050 -0.000001291 17 6 0.000000221 0.000001291 -0.000000534 18 6 0.000000210 -0.000000567 -0.000000900 19 6 0.000000267 -0.000002111 -0.000001692 20 6 0.000000338 0.000001315 -0.000000907 21 6 -0.000001085 -0.000003167 0.000003265 22 6 0.000000157 -0.000002490 -0.000001312 23 6 0.000000356 -0.000000383 -0.000001551 24 6 0.000000108 0.000000713 -0.000000241 25 6 -0.000001279 -0.000000689 0.000004918 26 6 -0.000000012 0.000000065 -0.000000123 27 6 0.000000099 0.000002624 0.000000311 28 6 -0.000000041 0.000001283 0.000000582 29 6 -0.000000027 0.000003876 0.000000866 30 6 -0.000000041 0.000003214 0.000001039 31 6 0.000000007 0.000004523 0.000001623 32 1 0.000000569 -0.000001982 -0.000002806 33 1 -0.000000549 -0.000001672 0.000001668 34 1 -0.000000387 -0.000003395 0.000000527 35 1 0.000000871 0.000002309 -0.000002752 36 1 0.000001040 0.000001338 -0.000003695 37 1 0.000001268 0.000000746 -0.000004749 38 1 -0.000000355 0.000001481 0.000001780 39 1 0.000000205 0.000002605 -0.000000076 40 1 0.000000290 -0.000003438 -0.000002147 41 1 0.000000395 0.000002621 -0.000000773 42 1 -0.000001000 -0.000004586 0.000002594 43 1 0.000000047 -0.000003440 -0.000001191 44 1 -0.000001494 0.000000350 0.000005961 45 1 0.000000038 -0.000001395 -0.000000541 46 1 0.000000189 0.000003125 0.000000176 47 1 -0.000000073 0.000000804 0.000000601 48 1 0.000000065 0.000005363 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -9.09D-13 DEPred=-3.91D-12 R= 2.32D-01 Trust test= 2.32D-01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.82267120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 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2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.508290D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605476 2 9 0 -3.552193 -0.914086 1.745984 3 9 0 -6.931272 -0.946165 -1.482589 4 8 0 -0.781812 0.289171 -1.229426 5 7 0 -2.155328 1.985558 0.792032 6 7 0 1.555546 -1.055264 0.244780 7 7 0 -1.943814 2.720317 -0.320341 8 7 0 -3.759611 3.467976 0.783473 9 7 0 8.629799 0.828570 -1.738319 10 6 0 -1.498920 -0.196722 -0.124170 11 6 0 -0.868845 -1.561532 0.269907 12 6 0 -1.356864 0.807934 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487950 -0.938980 15 6 0 0.484339 -1.383573 0.891252 16 6 0 -3.928508 -0.752150 0.455808 17 6 0 -3.410411 -0.241547 -1.794936 18 6 0 2.646540 -0.947035 1.074617 19 6 0 -5.262377 -0.941256 0.156312 20 6 0 -4.740099 -0.422361 -2.148879 21 6 0 -3.247935 2.435169 1.424828 22 6 0 2.385732 -1.203365 2.393209 23 6 0 -5.644073 -0.769088 -1.162306 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930779 3.596650 -0.276151 26 6 0 5.115886 -0.571088 1.249852 27 6 0 4.002993 -0.207993 -0.854861 28 6 0 6.321953 -0.210261 0.681425 29 6 0 5.204968 0.153663 -1.433403 30 6 0 6.373607 0.155435 -0.667376 31 6 0 7.618522 0.527035 -1.258893 32 1 0 -1.530338 -1.997880 1.019778 33 1 0 -0.309786 1.097454 1.110590 34 1 0 -1.677501 0.381430 1.984436 35 1 0 -0.088053 -2.064641 -1.668712 36 1 0 -1.750477 -2.615724 -1.401889 37 1 0 -0.402014 -3.464956 -0.634799 38 1 0 -1.000098 1.231864 -1.316839 39 1 0 -2.680050 0.024172 -2.544449 40 1 0 -5.973703 -1.208758 0.922027 41 1 0 -5.077583 -0.298343 -3.166826 42 1 0 -3.619617 1.987746 2.331485 43 1 0 3.059519 -1.180707 3.232075 44 1 0 -3.047995 4.353599 -1.033110 45 1 0 5.093739 -0.861444 2.290920 46 1 0 3.092483 -0.211854 -1.435484 47 1 0 7.227140 -0.212495 1.271158 48 1 0 5.247038 0.436354 -2.475363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946628 3.356963 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073115 4.828734 7 N 5.862487 4.479450 6.298306 2.843792 1.349808 8 N 7.011575 4.491316 5.888898 4.798318 2.184344 9 N 9.333277 12.789768 15.664036 9.440781 11.138234 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550786 2.878360 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235071 9.913313 4.311660 5.633639 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788285 3.378346 5.783897 4.210954 1.340288 22 C 1.712068 5.980095 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055693 5.099750 6.617441 25 C 6.978953 4.982162 6.172245 4.057858 2.082776 26 C 4.700953 8.689039 12.358840 6.455208 7.721178 27 C 4.959418 8.021459 10.977116 4.825125 6.741575 28 C 6.071266 9.956276 13.448884 7.373213 8.757748 29 C 6.274979 9.377445 12.186072 5.991786 7.904578 30 C 6.752637 10.270818 13.375272 7.178705 8.844318 31 C 8.176438 11.657230 14.625897 8.403753 10.092657 32 H 2.792564 2.406218 6.044670 3.293906 4.038597 33 H 3.253353 3.868233 7.398988 2.520278 2.072735 34 H 3.180026 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998420 6.936518 2.492931 5.170397 36 H 4.823347 4.006352 5.443764 3.066997 5.113608 37 H 3.908465 4.700926 7.049416 3.819856 5.900684 38 H 5.137424 4.527602 6.320610 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905698 40 H 6.925843 2.574770 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424789 42 H 5.645767 2.961079 5.841409 4.859875 2.124633 43 H 2.445002 6.781910 11.049841 6.068061 6.570668 44 H 7.934111 5.977131 6.585543 4.657650 3.120195 45 H 4.433386 8.663248 12.603469 6.945420 7.931019 46 H 4.880080 7.400446 10.050726 3.911987 6.109825 47 H 6.772713 10.812573 14.442369 8.405231 9.648404 48 H 7.094058 9.852408 12.296674 6.158008 8.238382 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834697 12.916013 0.000000 10 C 3.194210 2.957285 4.400518 10.307650 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547406 2.418461 3.593634 10.365625 1.543370 13 C 4.628596 3.288606 4.147158 11.729983 1.526363 14 C 2.979503 5.373904 6.881709 10.002833 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074242 4.236196 12.846165 2.558862 17 C 5.429854 3.619113 4.531081 12.087805 2.539147 18 C 1.374995 6.038768 7.785618 6.845785 4.380056 19 C 6.819450 4.964592 4.700315 14.132037 3.846636 20 C 6.765007 4.586850 4.969383 13.434566 3.828263 21 C 6.053847 2.197193 1.319030 12.396259 3.519276 22 C 2.308005 6.442328 7.885297 7.758006 4.737198 23 C 7.341410 5.155267 5.028913 14.374552 4.311337 24 C 2.445362 6.791884 8.700620 5.379526 5.486827 25 C 6.483732 1.320611 1.351415 11.976943 4.057462 26 C 3.731034 7.945956 9.762479 4.820352 6.766368 27 C 2.813729 6.650204 8.743849 4.823101 5.550232 28 C 4.860383 8.826932 10.732091 3.501497 7.862266 29 C 4.194768 7.676699 9.811365 3.503990 6.839515 30 C 5.050894 8.710829 10.759182 2.586587 7.899099 31 C 6.443941 9.855437 11.928215 1.159075 9.216244 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977127 2.711326 4.198532 9.386414 2.147920 34 H 3.942472 3.294437 3.912067 10.968103 2.193712 35 H 2.716930 5.306391 7.078376 9.185666 2.804510 36 H 4.009531 5.447977 6.769330 10.941960 2.747256 37 H 3.226812 6.382291 7.832657 10.061102 3.485010 38 H 3.768411 2.024624 4.126308 9.647550 1.926691 39 H 5.185099 3.571820 4.909205 11.367040 2.702149 40 H 7.561204 5.763776 5.176219 14.983004 4.705574 41 H 7.497358 5.199548 5.614897 13.827613 4.698394 42 H 6.355829 3.221359 2.146397 12.959753 3.911458 43 H 3.346880 7.271244 8.608510 7.731107 5.745605 44 H 7.216744 2.096394 2.142592 12.218593 4.891956 45 H 4.091829 8.317141 9.969859 5.620910 7.052493 46 H 2.428333 5.933418 8.088022 5.642346 4.775013 47 H 5.825006 9.759132 11.597086 3.479686 8.836929 48 H 4.821951 7.846589 10.046416 3.484270 7.171948 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371320 5.852673 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501140 6.979109 5.285145 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150486 26 C 6.144776 6.621385 8.269688 6.568709 4.715925 27 C 5.179959 5.774606 6.983531 5.293234 4.100222 28 C 7.328223 7.754267 9.364838 7.626028 5.958056 29 C 6.537152 7.042545 8.246550 6.554567 5.481920 30 C 7.501972 7.943358 9.359975 7.624936 6.283418 31 C 8.873260 9.269077 10.655299 8.922739 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730915 39 H 3.703447 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669550 6.460481 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749425 6.231315 5.502956 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334589 6.779744 8.538665 6.892025 4.845436 46 H 4.519083 5.192175 6.137581 4.513476 3.686331 47 H 8.268457 8.647566 10.346990 8.606368 6.854277 48 H 6.995147 7.489917 8.494180 6.867065 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190237 6.804908 4.131265 4.812838 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870661 7.705522 1.466535 9.215924 9.074608 25 C 4.521426 4.155541 7.319571 5.120153 4.788863 26 C 9.080989 9.059640 2.503940 10.442279 10.426597 27 C 8.057460 7.472846 2.471646 9.349183 8.840933 28 C 10.267254 10.042523 3.769098 11.619243 11.420360 29 C 9.370699 8.632014 3.747967 10.643841 9.987396 30 C 10.402829 9.856775 4.259227 11.716541 11.226895 31 C 11.743527 11.068669 5.686718 13.041328 12.426944 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947667 4.204133 4.614100 4.235902 5.206715 35 H 4.580974 3.791790 4.031488 5.600566 4.956731 36 H 3.415811 2.923453 5.315201 4.191095 3.782416 37 H 4.580929 4.559248 4.307634 5.533358 5.510790 38 H 3.956535 2.865157 4.874897 5.005961 4.173291 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334758 4.694770 7.032594 4.001136 5.209391 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390812 4.671948 8.060208 5.861203 5.188252 45 H 9.207634 9.455108 2.734137 10.574122 10.798564 46 H 7.291311 6.512889 2.653293 8.536365 7.867820 47 H 11.198416 11.070650 4.643283 12.560335 12.448113 48 H 9.705409 8.710566 4.612886 10.921142 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847652 2.534264 9.728020 0.000000 25 C 2.083977 7.644011 5.216025 8.073954 0.000000 26 C 8.889415 3.026678 11.028800 1.398222 9.189535 27 C 8.047313 3.762480 9.668259 1.398191 7.930158 28 C 9.956591 4.405712 12.120124 2.416766 10.050999 29 C 9.210121 4.942932 10.891586 2.416757 8.909757 30 C 10.106858 5.207367 12.063347 2.792942 9.928072 31 C 11.354436 6.611673 13.326128 4.220453 11.030687 32 H 4.771386 4.225301 4.816039 5.677280 5.910959 33 H 3.243601 3.768912 6.091358 4.607983 3.877968 34 H 2.645235 4.380471 5.192241 5.889970 4.125361 35 H 6.308973 4.833281 5.727501 4.808716 6.486181 36 H 5.978647 5.788415 4.315964 6.336008 6.422927 37 H 6.866790 4.696291 5.918205 5.337368 7.509299 38 H 3.743989 5.581992 5.059070 5.562386 3.225333 39 H 4.678734 7.179795 3.365265 7.308238 4.239179 40 H 4.578298 8.487906 2.155553 9.943325 5.812656 41 H 5.648273 9.350621 2.135559 9.735986 5.304314 42 H 1.077201 6.800824 4.889288 8.190624 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427008 44 H 3.124390 8.493815 5.744410 8.685445 1.076893 45 H 9.011176 2.731424 11.279801 2.155349 9.531912 46 H 7.442380 4.017646 8.758570 2.137561 7.220002 47 H 10.805598 5.067550 13.111052 3.397110 10.958425 48 H 9.558835 5.880369 11.036010 3.397147 9.038844 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678147 4.916020 6.773055 6.146150 6.979707 34 H 6.899059 6.377855 8.126451 7.687775 8.479595 35 H 6.150585 4.565758 7.074606 5.743893 6.905394 36 H 7.639320 6.260896 8.677015 7.486569 8.615079 37 H 6.509501 5.482729 7.585330 6.720894 7.682274 38 H 6.873412 5.226617 7.725621 6.299123 7.480109 39 H 8.690666 6.897222 9.565422 7.963963 9.247126 40 H 11.112744 10.182991 12.338478 11.505082 12.523709 41 H 11.112526 9.370709 12.031883 10.437429 11.729574 42 H 9.166602 8.548582 10.314493 9.767884 10.593161 43 H 2.920529 4.305736 4.253358 5.305674 5.289061 44 H 9.803745 8.399781 10.562404 9.268824 10.321091 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294450 3.328526 0.000000 34 H 9.846646 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980784 2.482550 4.885742 4.825137 1.768737 38 H 8.647586 4.021465 2.527253 3.475706 3.438399 39 H 10.390674 4.256083 4.486579 4.652261 3.442166 40 H 13.875084 4.513951 6.118342 4.702633 6.487322 41 H 12.865167 5.744477 6.555640 6.209521 5.500869 42 H 11.887820 4.687311 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587258 5.141618 5.891202 44 H 11.334379 6.845358 4.764002 5.173197 7.096412 45 H 4.572043 6.840007 5.867584 6.891180 6.631541 46 H 4.589354 5.530703 4.446596 5.899202 3.688227 47 H 2.664816 8.941154 7.651602 8.952885 8.098477 48 H 2.666825 8.004645 6.646383 8.236630 5.947172 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023011 4.583692 2.405781 0.000000 40 H 5.021531 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214797 6.991694 4.554504 5.339769 4.212591 43 H 6.831468 5.670337 6.556951 8.231805 9.323959 44 H 7.098663 8.263757 3.744278 4.600377 6.581956 45 H 7.972304 6.748437 7.384627 9.197658 11.157184 46 H 5.406846 4.841000 4.341384 5.882827 9.420583 47 H 9.670486 8.509710 8.744790 10.619194 13.242986 48 H 7.709264 7.107720 6.403259 7.938098 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389270 7.447216 0.000000 44 H 5.505682 4.152652 9.280198 0.000000 45 H 11.556810 9.167448 2.264012 10.224171 0.000000 46 H 8.351945 8.005035 4.767166 7.662293 4.279379 47 H 13.080874 11.118341 4.706559 11.477686 2.452030 48 H 10.373799 10.204420 6.322576 9.286144 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336016210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937656652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003340 -0.000002024 2 9 0.000000130 -0.000003748 -0.000001387 3 9 0.000000447 -0.000000408 -0.000001879 4 8 -0.000000046 0.000001475 0.000000493 5 7 -0.000000684 -0.000001887 0.000002559 6 7 0.000000302 0.000000222 -0.000001149 7 7 -0.000001076 -0.000000105 0.000003818 8 7 -0.000001387 -0.000002308 0.000004570 9 7 -0.000000111 0.000005532 0.000002174 10 6 0.000000075 -0.000000366 -0.000000290 11 6 0.000000534 -0.000000693 -0.000002114 12 6 -0.000000420 -0.000001994 0.000001145 13 6 0.000000197 -0.000000358 -0.000000800 14 6 0.000000937 0.000001043 -0.000003411 15 6 0.000000322 -0.000001129 -0.000001742 16 6 0.000000249 -0.000002033 -0.000001322 17 6 0.000000161 0.000001298 -0.000000575 18 6 0.000000282 -0.000000520 -0.000000841 19 6 0.000000146 -0.000002132 -0.000001728 20 6 0.000000385 0.000001321 -0.000000880 21 6 -0.000001147 -0.000003175 0.000003297 22 6 0.000000149 -0.000002543 -0.000001356 23 6 0.000000402 -0.000000367 -0.000001595 24 6 0.000000085 0.000000721 -0.000000263 25 6 -0.000001198 -0.000000834 0.000004877 26 6 0.000000009 0.000000098 -0.000000163 27 6 0.000000137 0.000002606 0.000000334 28 6 -0.000000052 0.000001319 0.000000507 29 6 0.000000058 0.000003853 0.000000902 30 6 0.000000006 0.000003214 0.000001019 31 6 -0.000000197 0.000004487 0.000001730 32 1 0.000000566 -0.000001986 -0.000002799 33 1 -0.000000556 -0.000001669 0.000001666 34 1 -0.000000392 -0.000003401 0.000000567 35 1 0.000000871 0.000002311 -0.000002755 36 1 0.000001041 0.000001339 -0.000003696 37 1 0.000001266 0.000000750 -0.000004752 38 1 -0.000000331 0.000001462 0.000001796 39 1 0.000000187 0.000002602 -0.000000048 40 1 0.000000295 -0.000003449 -0.000002119 41 1 0.000000398 0.000002623 -0.000000742 42 1 -0.000001026 -0.000004625 0.000002647 43 1 0.000000045 -0.000003446 -0.000001195 44 1 -0.000001506 0.000000348 0.000005989 45 1 0.000000038 -0.000001364 -0.000000526 46 1 0.000000195 0.000003105 0.000000159 47 1 -0.000000105 0.000000825 0.000000597 48 1 0.000000063 0.000005328 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005989 RMS 0.000001941 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 0.000000037 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.90894594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 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3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94357 0.00000 0.00000 -0.00001 -0.00001 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89289 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83503 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 0.00000 0.00000 -0.00000 -0.00000 -2.91732 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85592 -0.00000 0.00000 -0.00002 -0.00002 1.85590 D64 -1.27466 -0.00000 0.00000 -0.00002 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-3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03077 -0.00000 0.00000 -0.00007 -0.00007 -3.03084 D90 0.11121 -0.00000 0.00000 -0.00007 -0.00007 0.11114 D91 0.11732 -0.00000 0.00000 -0.00007 -0.00007 0.11724 D92 -3.02389 -0.00000 0.00000 -0.00007 -0.00007 -3.02396 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12856 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.468181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597299 2.605472 2 9 0 -3.552198 -0.914124 1.745973 3 9 0 -6.931264 -0.946170 -1.482614 4 8 0 -0.781813 0.289202 -1.229407 5 7 0 -2.155350 1.985555 0.792062 6 7 0 1.555552 -1.055258 0.244773 7 7 0 -1.943824 2.720334 -0.320295 8 7 0 -3.759647 3.467959 0.783500 9 7 0 8.629822 0.828505 -1.738339 10 6 0 -1.498923 -0.196711 -0.124161 11 6 0 -0.868840 -1.561521 0.269902 12 6 0 -1.356882 0.807932 1.038811 13 6 0 -2.968062 -0.400391 -0.484618 14 6 0 -0.773300 -2.487926 -0.938996 15 6 0 0.484344 -1.383560 0.891246 16 6 0 -3.928509 -0.752168 0.455797 17 6 0 -3.410408 -0.241519 -1.794935 18 6 0 2.646545 -0.947022 1.074612 19 6 0 -5.262376 -0.941279 0.156294 20 6 0 -4.740093 -0.422336 -2.148885 21 6 0 -3.247973 2.435145 1.424847 22 6 0 2.385734 -1.203344 2.393204 23 6 0 -5.644068 -0.769090 -1.162322 24 6 0 3.940039 -0.573321 0.493282 25 6 0 -2.930799 3.596657 -0.276109 26 6 0 5.115880 -0.571008 1.249866 27 6 0 4.003019 -0.208086 -0.854893 28 6 0 6.321950 -0.210197 0.681437 29 6 0 5.204998 0.153552 -1.433438 30 6 0 6.373623 0.155403 -0.667390 31 6 0 7.618541 0.526985 -1.258910 32 1 0 -1.530329 -1.997881 1.019769 33 1 0 -0.309807 1.097458 1.110624 34 1 0 -1.677524 0.381415 1.984451 35 1 0 -0.088051 -2.064604 -1.668726 36 1 0 -1.750470 -2.615701 -1.401903 37 1 0 -0.401998 -3.464932 -0.634827 38 1 0 -1.000097 1.231896 -1.316805 39 1 0 -2.680047 0.024220 -2.544440 40 1 0 -5.973701 -1.208801 0.922002 41 1 0 -5.077575 -0.298301 -3.166831 42 1 0 -3.619666 1.987704 2.331490 43 1 0 3.059521 -1.180688 3.232071 44 1 0 -3.048009 4.353618 -1.033057 45 1 0 5.093719 -0.861282 2.290957 46 1 0 3.092521 -0.212005 -1.435533 47 1 0 7.227126 -0.212368 1.271188 48 1 0 5.247082 0.436169 -2.475417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946608 3.356974 6.048018 2.974989 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828754 7 N 5.862461 4.479467 6.298317 2.843793 1.349808 8 N 7.011558 4.491330 5.888885 4.798311 2.184345 9 N 9.333279 12.789793 15.664044 9.440801 11.138296 10 C 3.794055 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550766 2.878363 6.364606 2.396790 1.444033 13 C 4.967945 2.362346 4.123208 2.410380 2.825447 14 C 3.952969 4.172312 6.371268 2.792283 4.991859 15 C 1.745331 4.152662 7.798575 2.983028 4.281211 16 C 5.202570 1.353659 3.579332 3.718341 3.279069 17 C 6.194440 3.607011 3.604234 2.740620 3.636974 18 C 2.535220 6.235080 9.913316 4.311657 5.633653 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596521 21 C 5.788272 3.378355 5.783879 4.210948 1.340288 22 C 1.712068 5.980100 10.094284 5.038289 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855804 24 C 3.974141 7.603881 11.055697 5.099754 6.617469 25 C 6.978929 4.982178 6.172249 4.057854 2.082776 26 C 4.700953 8.689041 12.358838 6.455195 7.721165 27 C 4.959421 8.021490 10.977129 4.825160 6.741664 28 C 6.071266 9.956283 13.448884 7.373207 8.757750 29 C 6.274981 9.377477 12.186085 5.991822 7.904670 30 C 6.752639 10.270839 13.375279 7.178721 8.844368 31 C 8.176440 11.657253 14.625904 8.403771 10.092714 32 H 2.792565 2.406212 6.044677 3.293906 4.038597 33 H 3.253324 3.868234 7.398986 2.520280 2.072735 34 H 3.180015 2.291222 6.433103 3.337617 2.055085 35 H 4.377394 4.998409 6.936505 2.492931 5.170396 36 H 4.823354 4.006334 5.443756 3.067003 5.113606 37 H 3.908482 4.700914 7.049413 3.819857 5.900684 38 H 5.137398 4.527608 6.320618 0.971575 2.519907 39 H 6.387571 4.477587 4.487982 2.324396 3.905686 40 H 6.925844 2.574770 2.601554 5.816208 4.980020 41 H 8.292877 5.180893 2.586984 4.748930 5.424779 42 H 5.645761 2.961079 5.841377 4.859867 2.124632 43 H 2.445001 6.781915 11.049844 6.068048 6.570664 44 H 7.934086 5.977150 6.585554 4.657647 3.120195 45 H 4.433385 8.663238 12.603463 6.945391 7.930963 46 H 4.880085 7.400489 10.050745 3.912053 6.109959 47 H 6.772711 10.812572 14.442365 8.405215 9.648382 48 H 7.094061 9.852450 12.296692 6.158061 8.238508 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000076 2.252669 0.000000 9 N 7.584628 10.834752 12.916087 0.000000 10 C 3.194219 2.957289 4.400514 10.307672 0.000000 11 C 2.476815 4.454011 5.823763 9.998491 1.554026 12 C 3.547428 2.418461 3.593634 10.365676 1.543369 13 C 4.628601 3.288615 4.147151 11.730000 1.526363 14 C 2.979496 5.373908 6.881702 10.002817 2.537745 15 C 1.293521 4.919937 6.446728 8.840631 2.524482 16 C 5.496483 4.074257 4.236199 12.846184 2.558862 17 C 5.429857 3.619117 4.531062 12.087816 2.539147 18 C 1.374995 6.038771 7.785634 6.845786 4.380060 19 C 6.819455 4.964608 4.700315 14.132053 3.846637 20 C 6.765009 4.586855 4.969362 13.434574 3.828263 21 C 6.053870 2.197193 1.319030 12.396331 3.519270 22 C 2.308005 6.442314 7.885298 7.758008 4.737193 23 C 7.341413 5.155278 5.028902 14.374562 4.311337 24 C 2.445362 6.791902 8.700651 5.379527 5.486837 25 C 6.483747 1.320611 1.351415 11.977008 4.057462 26 C 3.731038 7.945927 9.762465 4.820352 6.766363 27 C 2.813727 6.650292 8.743947 4.823101 5.550267 28 C 4.860386 8.826920 10.732094 3.501497 7.862266 29 C 4.194767 7.676791 9.811471 3.503989 6.839550 30 C 5.050895 8.710871 10.759241 2.586587 7.899118 31 C 6.443942 9.855487 11.928283 1.159075 9.216265 32 H 3.318407 4.922226 5.907714 10.900655 2.133958 33 H 2.977154 2.711323 4.198533 9.386473 2.147921 34 H 3.942498 3.294437 3.912067 10.968156 2.193712 35 H 2.716927 5.306391 7.078367 9.185653 2.804508 36 H 4.009528 5.447984 6.769320 10.941947 2.747256 37 H 3.226799 6.382294 7.832652 10.061069 3.485010 38 H 3.768413 2.024624 4.126303 9.647577 1.926692 39 H 5.185102 3.571816 4.909181 11.367049 2.702149 40 H 7.561208 5.763793 5.176225 14.983021 4.705574 41 H 7.497360 5.199549 5.614870 13.827617 4.698394 42 H 6.355854 3.221360 2.146398 12.959830 3.911450 43 H 3.346879 7.271227 8.608511 7.731111 5.745600 44 H 7.216756 2.096394 2.142592 12.218657 4.891958 45 H 4.091835 8.317069 9.969796 5.620910 7.052473 46 H 2.428328 5.933560 8.088166 5.642345 4.775069 47 H 5.825009 9.759092 11.597060 3.479687 8.836921 48 H 4.821948 7.846725 10.046564 3.484270 7.171996 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861820 4.479012 17 C 3.530655 3.653551 1.392063 3.568377 4.867126 18 C 3.658291 4.371335 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872738 5.810383 20 C 4.704772 4.808440 2.431123 4.633135 6.120547 21 C 4.792443 2.524494 3.429966 5.995697 5.366324 22 C 3.902430 4.459460 6.131046 4.767935 2.429741 23 C 5.047972 5.070696 2.785001 5.169976 6.492469 24 C 4.914444 5.501167 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002656 6.489712 6.150486 26 C 6.144780 6.621379 8.269683 6.568723 4.715928 27 C 5.179957 5.774681 6.983556 5.293200 4.100221 28 C 7.328226 7.754274 9.364838 7.626036 5.958057 29 C 6.537152 7.042620 8.246577 6.554534 5.481920 30 C 7.501974 7.943401 9.359989 7.624924 6.283419 31 C 8.873261 9.269125 10.655314 8.922725 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714526 1.085801 2.893616 4.194911 2.997318 35 H 2.149651 4.146342 3.530748 1.086864 2.710150 36 H 2.164139 4.222945 2.689152 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419911 2.688825 3.745831 3.730906 39 H 3.703453 3.899315 2.122760 3.538928 4.878437 40 H 5.158416 5.039433 3.415549 5.669537 6.460483 41 H 5.578558 5.723175 3.413902 5.318316 6.969987 42 H 4.941071 2.860607 3.749406 6.231303 5.502965 43 H 4.934724 5.316917 7.124212 5.813535 3.485994 44 H 6.437030 4.441220 4.786207 7.210400 7.006830 45 H 6.334596 6.779705 8.538651 6.892059 4.845442 46 H 4.519079 5.192286 6.137621 4.513417 3.686329 47 H 8.268461 8.647554 10.346983 8.606386 6.854280 48 H 6.995144 7.490016 8.494216 6.867017 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190216 6.804929 4.131257 4.812814 22 C 6.620179 7.215323 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215932 9.074610 25 C 4.521437 4.155533 7.319578 5.120165 4.788857 26 C 9.080988 9.059634 2.503940 10.442279 10.426592 27 C 8.057486 7.472864 2.471646 9.349204 8.840947 28 C 10.267257 10.042520 3.769099 11.619245 11.420356 29 C 9.370726 8.632033 3.747967 10.643863 9.987410 30 C 10.402844 9.856783 4.259228 11.716554 11.226901 31 C 11.743544 11.068679 5.686719 13.041343 12.426951 32 H 2.760640 3.813406 4.307388 3.973684 4.777583 33 H 4.116421 4.455206 3.594609 5.440141 5.706278 34 H 2.947665 4.204128 4.614123 4.235899 5.206709 35 H 4.580962 3.791784 4.031489 5.600553 4.956722 36 H 3.415796 2.923458 5.315200 4.191079 3.782417 37 H 4.580921 4.559252 4.307628 5.533351 5.510793 38 H 3.956542 2.865164 4.874890 5.005969 4.173298 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334742 4.694742 7.032621 4.001114 5.209358 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390827 4.671946 8.060211 5.861221 5.188252 45 H 9.207623 9.455094 2.734138 10.574114 10.798553 46 H 7.291349 6.512920 2.653294 8.536395 7.867843 47 H 11.198412 11.070641 4.643283 12.560332 12.448105 48 H 9.705444 8.710595 4.612886 10.921171 10.029323 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764644 8.792501 0.000000 24 C 7.847687 2.534265 9.728025 0.000000 25 C 2.083976 7.644001 5.216028 8.073976 0.000000 26 C 8.889409 3.026676 11.028797 1.398222 9.189508 27 C 8.047407 3.762484 9.668274 1.398191 7.930251 28 C 9.956602 4.405711 12.120124 2.416767 10.050989 29 C 9.210221 4.942935 10.891603 2.416757 8.909858 30 C 10.106917 5.207368 12.063355 2.792942 9.928121 31 C 11.354504 6.611675 13.326138 4.220454 11.030746 32 H 4.771384 4.225301 4.816046 5.677279 5.910962 33 H 3.243603 3.768904 6.091357 4.608015 3.877966 34 H 2.645236 4.380480 5.192236 5.890002 4.125362 35 H 6.308965 4.833287 5.727489 4.808712 6.486175 36 H 5.978634 5.788418 4.315956 6.336004 6.422926 37 H 6.866785 4.696297 5.918202 5.337352 7.509298 38 H 3.743983 5.581972 5.059079 5.562389 3.225330 39 H 4.678710 7.179789 3.365265 7.308238 4.239164 40 H 4.578296 8.487910 2.155554 9.943334 5.812672 41 H 5.648245 9.350619 2.135559 9.735986 5.304302 42 H 1.077201 6.800840 4.889257 8.190665 3.140516 43 H 7.491648 1.076197 9.758718 2.940267 8.426997 44 H 3.124390 8.493801 5.744420 8.685463 1.076893 45 H 9.011126 2.731418 11.279792 2.155350 9.531838 46 H 7.442515 4.017652 8.758594 2.137561 7.220148 47 H 10.805583 5.067547 13.111046 3.397111 10.958386 48 H 9.558970 5.880373 11.036033 3.397147 9.038992 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801545 6.110292 8.060309 7.484085 8.363947 33 H 5.678137 4.916113 6.773062 6.146241 6.979759 34 H 6.899063 6.377927 8.126466 7.687848 8.479641 35 H 6.150602 4.565724 7.074617 5.743861 6.905384 36 H 7.639333 6.260868 8.677023 7.486541 8.615069 37 H 6.509519 5.482668 7.585337 6.720834 7.682247 38 H 6.873386 5.226670 7.725605 6.299177 7.480128 39 H 8.690657 6.897239 9.565416 7.963980 9.247132 40 H 11.112744 10.183012 12.338482 11.505104 12.523723 41 H 11.112520 9.370719 12.031878 10.437439 11.729577 42 H 9.166606 8.548675 10.314513 9.767983 10.593226 43 H 2.920523 4.305742 4.253355 5.305680 5.289064 44 H 9.803711 8.399874 10.562387 9.268926 10.321137 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294506 3.328521 0.000000 34 H 9.846696 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215756 4.674948 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980753 2.482551 4.885745 4.825140 1.768737 38 H 8.647611 4.021465 2.527248 3.475704 3.438399 39 H 10.390682 4.256093 4.486576 4.652257 3.442165 40 H 13.875100 4.513952 6.118342 4.702629 6.487307 41 H 12.865171 5.744488 6.555637 6.209514 5.500863 42 H 11.887892 4.687305 3.638436 2.544113 6.700390 43 H 6.623422 5.160311 4.587249 5.141626 5.891208 44 H 11.334435 6.845362 4.764000 5.173198 7.096407 45 H 4.572042 6.840014 5.867533 6.891152 6.631577 46 H 4.589354 5.530697 4.446734 5.899302 3.688162 47 H 2.664816 8.941157 7.651586 8.952883 8.098499 48 H 2.666825 8.004638 6.646503 8.236723 5.947122 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921008 4.783619 0.000000 39 H 3.023026 4.583700 2.405785 0.000000 40 H 5.021512 6.209487 5.975450 4.938089 0.000000 41 H 4.422097 6.188668 4.731800 2.497905 4.283761 42 H 6.214776 6.991685 4.554497 5.339742 4.212574 43 H 6.831471 5.670343 6.556929 8.231799 9.323965 44 H 7.098666 8.263757 3.744276 4.600365 6.581978 45 H 7.972335 6.748489 7.384574 9.197641 11.157177 46 H 5.406796 4.840901 4.341481 5.882857 9.420613 47 H 9.670504 8.509735 8.744758 10.619183 13.242985 48 H 7.709221 7.107634 6.403343 7.938125 11.838681 41 42 43 44 45 41 H 0.000000 42 H 6.130485 0.000000 43 H 10.389267 7.447234 0.000000 44 H 5.505677 4.152652 9.280182 0.000000 45 H 11.556799 9.167412 2.263996 10.224088 0.000000 46 H 8.351964 8.005162 4.767175 7.662441 4.279379 47 H 13.080866 11.118338 4.706552 11.477637 2.452028 48 H 10.373815 10.204550 6.322584 9.286299 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327738300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929378716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2423 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000003616 -0.000002101 2 9 0.000000051 -0.000003693 -0.000001717 3 9 0.000000536 -0.000000395 -0.000001835 4 8 0.000000074 0.000001374 0.000000492 5 7 -0.000001021 -0.000001800 0.000002764 6 7 0.000000470 0.000000166 -0.000001338 7 7 -0.000000876 -0.000000675 0.000003724 8 7 -0.000001460 -0.000002850 0.000004607 9 7 -0.000000167 0.000005587 0.000002225 10 6 -0.000000031 -0.000000354 -0.000000340 11 6 0.000000407 -0.000000693 -0.000002155 12 6 -0.000000415 -0.000001769 0.000001206 13 6 0.000000129 -0.000000400 -0.000000592 14 6 0.000000962 0.000000978 -0.000003428 15 6 0.000000287 -0.000000933 -0.000001455 16 6 -0.000000089 -0.000002138 -0.000001217 17 6 0.000000374 0.000001281 -0.000000434 18 6 -0.000000050 -0.000000737 -0.000000993 19 6 0.000000715 -0.000002052 -0.000001525 20 6 0.000000197 0.000001302 -0.000000952 21 6 -0.000000900 -0.000003042 0.000003365 22 6 0.000000175 -0.000002282 -0.000001158 23 6 0.000000150 -0.000000433 -0.000001519 24 6 0.000000209 0.000000713 -0.000000176 25 6 -0.000001355 -0.000000236 0.000005152 26 6 0.000000107 0.000000039 -0.000000031 27 6 0.000000153 0.000002722 0.000000089 28 6 0.000000075 0.000001345 0.000000420 29 6 0.000000087 0.000003917 0.000000927 30 6 -0.000000029 0.000003263 0.000001022 31 6 -0.000000212 0.000004354 0.000001704 32 1 0.000000583 -0.000001957 -0.000002858 33 1 -0.000000547 -0.000001667 0.000001678 34 1 -0.000000381 -0.000003389 0.000000416 35 1 0.000000886 0.000002314 -0.000002760 36 1 0.000001055 0.000001337 -0.000003681 37 1 0.000001270 0.000000748 -0.000004744 38 1 -0.000000438 0.000001526 0.000001741 39 1 0.000000261 0.000002634 -0.000000149 40 1 0.000000268 -0.000003414 -0.000002244 41 1 0.000000386 0.000002623 -0.000000871 42 1 -0.000000925 -0.000004454 0.000002449 43 1 0.000000054 -0.000003419 -0.000001167 44 1 -0.000001451 0.000000349 0.000005872 45 1 0.000000013 -0.000001441 -0.000000545 46 1 0.000000162 0.000003123 0.000000205 47 1 -0.000000116 0.000000782 0.000000585 48 1 0.000000048 0.000005362 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000065 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -7.28D-12 DEPred=-2.47D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.84812254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42512 0.57488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 0.00000 2.64056 R50 2.04175 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0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00001 -0.00000 0.00001 -3.13536 D87 3.13944 0.00000 -0.00000 0.00000 -0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 D89 -3.03084 0.00000 0.00004 -0.00000 0.00004 -3.03080 D90 0.11114 0.00000 0.00004 -0.00000 0.00004 0.11118 D91 0.11724 0.00000 0.00004 -0.00000 0.00004 0.11728 D92 -3.02396 0.00000 0.00004 -0.00000 0.00004 -3.02392 D93 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00175 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3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.108698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597314 2.605474 2 9 0 -3.552195 -0.914103 1.745979 3 9 0 -6.931269 -0.946168 -1.482600 4 8 0 -0.781813 0.289184 -1.229419 5 7 0 -2.155338 1.985557 0.792045 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943820 2.720324 -0.320322 8 7 0 -3.759626 3.467970 0.783487 9 7 0 8.629809 0.828542 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269904 12 6 0 -1.356871 0.807934 1.038798 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773304 -2.487939 -0.938988 15 6 0 0.484341 -1.383567 0.891249 16 6 0 -3.928509 -0.752158 0.455803 17 6 0 -3.410411 -0.241535 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941266 0.156304 20 6 0 -4.740097 -0.422350 -2.148881 21 6 0 -3.247950 2.435160 1.424838 22 6 0 2.385732 -1.203355 2.393207 23 6 0 -5.644071 -0.769089 -1.162313 24 6 0 3.940035 -0.573322 0.493286 25 6 0 -2.930788 3.596653 -0.276132 26 6 0 5.115883 -0.571053 1.249858 27 6 0 4.003005 -0.208034 -0.854875 28 6 0 6.321952 -0.210232 0.681431 29 6 0 5.204982 0.153614 -1.433418 30 6 0 6.373614 0.155421 -0.667381 31 6 0 7.618531 0.527012 -1.258900 32 1 0 -1.530335 -1.997881 1.019773 33 1 0 -0.309795 1.097456 1.110604 34 1 0 -1.677511 0.381423 1.984442 35 1 0 -0.088051 -2.064625 -1.668719 36 1 0 -1.750474 -2.615714 -1.401896 37 1 0 -0.402007 -3.464946 -0.634812 38 1 0 -1.000099 1.231877 -1.316825 39 1 0 -2.680049 0.024193 -2.544445 40 1 0 -5.973702 -1.208777 0.922016 41 1 0 -5.077580 -0.298325 -3.166828 42 1 0 -3.619635 1.987730 2.331490 43 1 0 3.059520 -1.180697 3.232073 44 1 0 -3.048003 4.353607 -1.033087 45 1 0 5.093730 -0.861373 2.290937 46 1 0 3.092500 -0.211920 -1.435506 47 1 0 7.227134 -0.212439 1.271172 48 1 0 5.247058 0.436272 -2.475387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325653 8.661513 3.073117 4.828743 7 N 5.862476 4.479457 6.298309 2.843793 1.349808 8 N 7.011567 4.491323 5.888895 4.798316 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138261 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550777 2.878361 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172319 6.371272 2.792282 4.991860 15 C 1.745330 4.152660 7.798574 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913314 4.311660 5.633645 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788279 3.378352 5.783892 4.210953 1.340288 22 C 1.712068 5.980096 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055695 5.099753 6.617453 25 C 6.978943 4.982169 6.172247 4.057857 2.082776 26 C 4.700953 8.689039 12.358839 6.455203 7.721172 27 C 4.959419 8.021472 10.977122 4.825141 6.741614 28 C 6.071266 9.956279 13.448884 7.373211 8.757749 29 C 6.274980 9.377459 12.186079 5.991803 7.904619 30 C 6.752638 10.270827 13.375276 7.178713 8.844340 31 C 8.176439 11.657239 14.625901 8.403761 10.092682 32 H 2.792564 2.406215 6.044672 3.293906 4.038597 33 H 3.253341 3.868234 7.398987 2.520279 2.072735 34 H 3.180020 2.291221 6.433106 3.337617 2.055085 35 H 4.377388 4.998415 6.936513 2.492931 5.170397 36 H 4.823350 4.006345 5.443761 3.066999 5.113608 37 H 3.908472 4.700920 7.049415 3.819856 5.900684 38 H 5.137414 4.527605 6.320612 0.971575 2.519909 39 H 6.387575 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645763 2.961082 5.841400 4.859873 2.124633 43 H 2.445002 6.781911 11.049842 6.068056 6.570665 44 H 7.934101 5.977139 6.585547 4.657649 3.120195 45 H 4.433385 8.663243 12.603466 6.945408 7.930994 46 H 4.880082 7.400465 10.050735 3.912017 6.109884 47 H 6.772712 10.812572 14.442368 8.405225 9.648395 48 H 7.094059 9.852426 12.296683 6.158032 8.238438 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584627 10.834723 12.916045 0.000000 10 C 3.194214 2.957286 4.400517 10.307660 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547416 2.418461 3.593634 10.365647 1.543370 13 C 4.628599 3.288609 4.147156 11.729991 1.526363 14 C 2.979500 5.373906 6.881707 10.002826 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074247 4.236198 12.846173 2.558862 17 C 5.429855 3.619113 4.531075 12.087811 2.539147 18 C 1.374995 6.038770 7.785625 6.845786 4.380058 19 C 6.819452 4.964598 4.700317 14.132044 3.846636 20 C 6.765008 4.586850 4.969376 13.434571 3.828263 21 C 6.053857 2.197193 1.319030 12.396290 3.519275 22 C 2.308005 6.442322 7.885296 7.758007 4.737196 23 C 7.341412 5.155270 5.028910 14.374557 4.311337 24 C 2.445362 6.791893 8.700634 5.379526 5.486832 25 C 6.483739 1.320611 1.351415 11.976973 4.057462 26 C 3.731036 7.945945 9.762472 4.820352 6.766366 27 C 2.813728 6.650244 8.743893 4.823101 5.550248 28 C 4.860385 8.826928 10.732092 3.501497 7.862266 29 C 4.194768 7.676741 9.811412 3.503989 6.839531 30 C 5.050895 8.710849 10.759208 2.586587 7.899108 31 C 6.443941 9.855460 11.928244 1.159075 9.216254 32 H 3.318407 4.922223 5.907715 10.900656 2.133958 33 H 2.977139 2.711325 4.198532 9.386439 2.147920 34 H 3.942483 3.294437 3.912067 10.968125 2.193712 35 H 2.716929 5.306391 7.078374 9.185660 2.804509 36 H 4.009530 5.447979 6.769327 10.941954 2.747256 37 H 3.226806 6.382292 7.832656 10.061087 3.485010 38 H 3.768413 2.024624 4.126307 9.647563 1.926692 39 H 5.185101 3.571817 4.909196 11.367045 2.702149 40 H 7.561206 5.763782 5.176223 14.983011 4.705574 41 H 7.497359 5.199547 5.614888 13.827616 4.698394 42 H 6.355840 3.221359 2.146397 12.959785 3.911456 43 H 3.346880 7.271237 8.608509 7.731109 5.745602 44 H 7.216750 2.096394 2.142592 12.218623 4.891956 45 H 4.091832 8.317111 9.969830 5.620910 7.052485 46 H 2.428331 5.933482 8.088086 5.642345 4.775038 47 H 5.825007 9.759116 11.597074 3.479686 8.836926 48 H 4.821950 7.846651 10.046482 3.484270 7.171970 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861826 4.479011 17 C 3.530653 3.653554 1.392063 3.568377 4.867126 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429975 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501151 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150486 26 C 6.144778 6.621382 8.269686 6.568715 4.715926 27 C 5.179958 5.774639 6.983542 5.293219 4.100222 28 C 7.328225 7.754270 9.364838 7.626031 5.958056 29 C 6.537152 7.042578 8.246562 6.554553 5.481920 30 C 7.501973 7.943376 9.359981 7.624930 6.283419 31 C 8.873260 9.269098 10.655306 8.922733 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669544 6.460481 41 H 5.578555 5.723178 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749421 6.231312 5.502960 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779726 8.538659 6.892040 4.845439 46 H 4.519081 5.192223 6.137599 4.513450 3.686331 47 H 8.268459 8.647560 10.346987 8.606376 6.854278 48 H 6.995146 7.489961 8.494196 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190230 6.804916 4.131264 4.812831 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705524 1.466535 9.215927 9.074610 25 C 4.521431 4.155538 7.319575 5.120158 4.788860 26 C 9.080988 9.059638 2.503940 10.442279 10.426596 27 C 8.057472 7.472855 2.471646 9.349192 8.840940 28 C 10.267256 10.042522 3.769099 11.619244 11.420359 29 C 9.370711 8.632023 3.747967 10.643851 9.987403 30 C 10.402835 9.856779 4.259227 11.716546 11.226898 31 C 11.743535 11.068674 5.686718 13.041335 12.426948 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947666 4.204131 4.614109 4.235901 5.206712 35 H 4.580969 3.791788 4.031488 5.600561 4.956728 36 H 3.415805 2.923456 5.315201 4.191089 3.782417 37 H 4.580925 4.559250 4.307632 5.533355 5.510792 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694762 7.032604 4.001131 5.209381 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390818 4.671946 8.060210 5.861210 5.188251 45 H 9.207629 9.455102 2.734137 10.574118 10.798559 46 H 7.291328 6.512903 2.653294 8.536379 7.867831 47 H 11.198414 11.070646 4.643283 12.560334 12.448110 48 H 9.705425 8.710580 4.612886 10.921155 10.029313 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764657 8.792500 0.000000 24 C 7.847667 2.534264 9.728023 0.000000 25 C 2.083977 7.644007 5.216026 8.073965 0.000000 26 C 8.889411 3.026677 11.028799 1.398222 9.189524 27 C 8.047354 3.762482 9.668266 1.398191 7.930200 28 C 9.956595 4.405712 12.120125 2.416767 10.050995 29 C 9.210165 4.942933 10.891594 2.416757 8.909803 30 C 10.106883 5.207367 12.063351 2.792942 9.928095 31 C 11.354465 6.611674 13.326133 4.220453 11.030714 32 H 4.771386 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.607997 3.877967 34 H 2.645235 4.380474 5.192239 5.889983 4.125361 35 H 6.308971 4.833283 5.727497 4.808714 6.486179 36 H 5.978644 5.788416 4.315961 6.336006 6.422927 37 H 6.866789 4.696294 5.918204 5.337361 7.509299 38 H 3.743987 5.581984 5.059073 5.562389 3.225332 39 H 4.678726 7.179793 3.365265 7.308239 4.239173 40 H 4.578300 8.487907 2.155553 9.943329 5.812662 41 H 5.648263 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800829 4.889279 8.190640 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493809 5.744413 8.685454 1.076893 45 H 9.011153 2.731421 11.279797 2.155349 9.531879 46 H 7.442439 4.017649 8.758581 2.137561 7.220068 47 H 10.805590 5.067548 13.111050 3.397110 10.958408 48 H 9.558895 5.880371 11.036021 3.397147 9.038910 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678142 4.916060 6.773057 6.146190 6.979729 34 H 6.899060 6.377886 8.126457 7.687807 8.479615 35 H 6.150592 4.565743 7.074611 5.743879 6.905389 36 H 7.639326 6.260884 8.677018 7.486556 8.615074 37 H 6.509509 5.482702 7.585333 6.720868 7.682262 38 H 6.873402 5.226642 7.725616 6.299148 7.480119 39 H 8.690663 6.897230 9.565420 7.963972 9.247130 40 H 11.112744 10.183000 12.338479 11.505092 12.523715 41 H 11.112524 9.370715 12.031882 10.437434 11.729577 42 H 9.166601 8.548622 10.314499 9.767926 10.593188 43 H 2.920526 4.305738 4.253357 5.305676 5.289063 44 H 9.803731 8.399823 10.562398 9.268871 10.321113 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328524 0.000000 34 H 9.846667 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674946 0.000000 36 H 9.883087 2.508916 4.709122 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825138 1.768737 38 H 8.647599 4.021465 2.527251 3.475705 3.438399 39 H 10.390679 4.256087 4.486577 4.652259 3.442167 40 H 13.875091 4.513951 6.118342 4.702631 6.487316 41 H 12.865170 5.744482 6.555638 6.209518 5.500868 42 H 11.887850 4.687310 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587254 5.141620 5.891205 44 H 11.334406 6.845359 4.764002 5.173198 7.096410 45 H 4.572042 6.840010 5.867561 6.891167 6.631556 46 H 4.589354 5.530700 4.446656 5.899246 3.688198 47 H 2.664816 8.941155 7.651595 8.952883 8.098486 48 H 2.666825 8.004642 6.646436 8.236670 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023018 4.583696 2.405782 0.000000 40 H 5.021523 6.209493 5.975444 4.938088 0.000000 41 H 4.422094 6.188665 4.731795 2.497905 4.283761 42 H 6.214791 6.991692 4.554502 5.339760 4.212589 43 H 6.831470 5.670340 6.556943 8.231803 9.323961 44 H 7.098664 8.263757 3.744277 4.600371 6.581965 45 H 7.972317 6.748460 7.384605 9.197651 11.157180 46 H 5.406824 4.840956 4.341428 5.882841 9.420597 47 H 9.670494 8.509721 8.744778 10.619190 13.242985 48 H 7.709244 7.107682 6.403298 7.938111 11.838665 41 42 43 44 45 41 H 0.000000 42 H 6.130510 0.000000 43 H 10.389269 7.447220 0.000000 44 H 5.505679 4.152652 9.280191 0.000000 45 H 11.556806 9.167429 2.264005 10.224136 0.000000 46 H 8.351955 8.005091 4.767170 7.662359 4.279379 47 H 13.080871 11.118337 4.706556 11.477666 2.452029 48 H 10.373807 10.204476 6.322579 9.286214 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331800180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933440636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000003384 -0.000002036 2 9 0.000000113 -0.000003722 -0.000001469 3 9 0.000000459 -0.000000403 -0.000001873 4 8 -0.000000000 0.000001423 0.000000490 5 7 -0.000000870 -0.000001874 0.000002698 6 7 0.000000297 0.000000202 -0.000001213 7 7 -0.000000964 -0.000000227 0.000003759 8 7 -0.000001381 -0.000002480 0.000004652 9 7 -0.000000168 0.000005515 0.000002204 10 6 0.000000038 -0.000000378 -0.000000241 11 6 0.000000494 -0.000000677 -0.000002167 12 6 -0.000000407 -0.000001976 0.000001176 13 6 0.000000177 -0.000000369 -0.000000747 14 6 0.000000962 0.000001066 -0.000003419 15 6 0.000000350 -0.000001088 -0.000001696 16 6 0.000000162 -0.000002045 -0.000001316 17 6 0.000000227 0.000001292 -0.000000515 18 6 0.000000185 -0.000000558 -0.000000925 19 6 0.000000279 -0.000002113 -0.000001703 20 6 0.000000320 0.000001311 -0.000000903 21 6 -0.000001068 -0.000003147 0.000003283 22 6 0.000000145 -0.000002513 -0.000001224 23 6 0.000000364 -0.000000392 -0.000001523 24 6 0.000000173 0.000000732 -0.000000239 25 6 -0.000001273 -0.000000682 0.000004904 26 6 -0.000000018 0.000000070 -0.000000110 27 6 0.000000082 0.000002613 0.000000306 28 6 -0.000000048 0.000001298 0.000000577 29 6 0.000000006 0.000003868 0.000000859 30 6 -0.000000021 0.000003224 0.000001020 31 6 -0.000000011 0.000004529 0.000001638 32 1 0.000000567 -0.000001987 -0.000002797 33 1 -0.000000555 -0.000001669 0.000001668 34 1 -0.000000379 -0.000003377 0.000000491 35 1 0.000000859 0.000002298 -0.000002739 36 1 0.000001041 0.000001335 -0.000003694 37 1 0.000001271 0.000000737 -0.000004747 38 1 -0.000000363 0.000001505 0.000001773 39 1 0.000000210 0.000002612 -0.000000088 40 1 0.000000295 -0.000003438 -0.000002158 41 1 0.000000395 0.000002625 -0.000000784 42 1 -0.000000987 -0.000004570 0.000002555 43 1 0.000000047 -0.000003439 -0.000001196 44 1 -0.000001494 0.000000357 0.000005950 45 1 0.000000035 -0.000001386 -0.000000545 46 1 0.000000182 0.000003116 0.000000172 47 1 -0.000000071 0.000000812 0.000000605 48 1 0.000000066 0.000005353 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000016 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -4.55D-11 DEPred=-3.11D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.73891587D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 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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=-2.019455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597303 2.605474 2 9 0 -3.552197 -0.914114 1.745976 3 9 0 -6.931266 -0.946171 -1.482609 4 8 0 -0.781813 0.289195 -1.229412 5 7 0 -2.155346 1.985556 0.792054 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943825 2.720329 -0.320308 8 7 0 -3.759639 3.467963 0.783495 9 7 0 8.629817 0.828518 -1.738334 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561523 0.269903 12 6 0 -1.356877 0.807934 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773301 -2.487931 -0.938991 15 6 0 0.484343 -1.383562 0.891247 16 6 0 -3.928509 -0.752163 0.455800 17 6 0 -3.410409 -0.241527 -1.794936 18 6 0 2.646544 -0.947025 1.074613 19 6 0 -5.262376 -0.941274 0.156298 20 6 0 -4.740095 -0.422344 -2.148884 21 6 0 -3.247963 2.435152 1.424844 22 6 0 2.385733 -1.203346 2.393206 23 6 0 -5.644069 -0.769091 -1.162319 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930797 3.596655 -0.276119 26 6 0 5.115882 -0.571031 1.249862 27 6 0 4.003012 -0.208059 -0.854884 28 6 0 6.321952 -0.210217 0.681433 29 6 0 5.204991 0.153582 -1.433428 30 6 0 6.373620 0.155410 -0.667386 31 6 0 7.618537 0.526995 -1.258906 32 1 0 -1.530332 -1.997880 1.019771 33 1 0 -0.309802 1.097458 1.110615 34 1 0 -1.677518 0.381419 1.984447 35 1 0 -0.088050 -2.064613 -1.668722 36 1 0 -1.750471 -2.615707 -1.401899 37 1 0 -0.402001 -3.464938 -0.634819 38 1 0 -1.000099 1.231888 -1.316815 39 1 0 -2.680047 0.024207 -2.544443 40 1 0 -5.973702 -1.208790 0.922007 41 1 0 -5.077576 -0.298313 -3.166831 42 1 0 -3.619652 1.987716 2.331492 43 1 0 3.059520 -1.180689 3.232073 44 1 0 -3.048010 4.353612 -1.033071 45 1 0 5.093725 -0.861329 2.290946 46 1 0 3.092511 -0.211962 -1.435519 47 1 0 7.227131 -0.212407 1.271179 48 1 0 5.247071 0.436220 -2.475402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534362 4.239801 6.277420 0.000000 5 N 4.946613 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073118 4.828750 7 N 5.862468 4.479460 6.298312 2.843793 1.349808 8 N 7.011562 4.491325 5.888890 4.798314 2.184344 9 N 9.333278 12.789787 15.664042 9.440797 11.138283 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550771 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172315 6.371270 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235078 9.913315 4.311659 5.633650 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788274 3.378353 5.783886 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055696 5.099754 6.617463 25 C 6.978935 4.982172 6.172247 4.057856 2.082776 26 C 4.700953 8.689041 12.358839 6.455199 7.721171 27 C 4.959420 8.021482 10.977126 4.825151 6.741642 28 C 6.071266 9.956282 13.448885 7.373210 8.757753 29 C 6.274981 9.377469 12.186082 5.991814 7.904648 30 C 6.752638 10.270834 13.375278 7.178718 8.844357 31 C 8.176439 11.657248 14.625903 8.403767 10.092702 32 H 2.792565 2.406213 6.044675 3.293906 4.038597 33 H 3.253331 3.868234 7.398987 2.520280 2.072735 34 H 3.180017 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998412 6.936509 2.492932 5.170397 36 H 4.823352 4.006339 5.443758 3.067002 5.113607 37 H 3.908478 4.700917 7.049414 3.819857 5.900684 38 H 5.137406 4.527606 6.320615 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905690 40 H 6.925844 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645761 2.961081 5.841391 4.859871 2.124633 43 H 2.445002 6.781914 11.049843 6.068051 6.570664 44 H 7.934093 5.977143 6.585549 4.657648 3.120195 45 H 4.433385 8.663242 12.603465 6.945400 7.930981 46 H 4.880083 7.400478 10.050740 3.912035 6.109924 47 H 6.772712 10.812573 14.442367 8.405221 9.648392 48 H 7.094060 9.852439 12.296688 6.158047 8.238476 6 7 8 9 10 6 N 0.000000 7 N 5.178805 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584628 10.834743 12.916072 0.000000 10 C 3.194217 2.957287 4.400516 10.307668 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547423 2.418461 3.593634 10.365664 1.543369 13 C 4.628600 3.288611 4.147153 11.729997 1.526363 14 C 2.979497 5.373907 6.881704 10.002820 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524482 16 C 5.496482 4.074250 4.236198 12.846180 2.558862 17 C 5.429856 3.619114 4.531069 12.087814 2.539147 18 C 1.374995 6.038772 7.785631 6.845786 4.380059 19 C 6.819454 4.964601 4.700315 14.132049 3.846636 20 C 6.765009 4.586852 4.969369 13.434573 3.828263 21 C 6.053865 2.197193 1.319030 12.396315 3.519273 22 C 2.308005 6.442318 7.885297 7.758007 4.737194 23 C 7.341412 5.155273 5.028906 14.374560 4.311337 24 C 2.445363 6.791900 8.700645 5.379526 5.486835 25 C 6.483745 1.320611 1.351415 11.976997 4.057462 26 C 3.731037 7.945940 9.762472 4.820352 6.766365 27 C 2.813728 6.650271 8.743923 4.823101 5.550258 28 C 4.860385 8.826928 10.732097 3.501497 7.862267 29 C 4.194767 7.676770 9.811445 3.503990 6.839542 30 C 5.050895 8.710865 10.759229 2.586587 7.899114 31 C 6.443942 9.855479 11.928269 1.159075 9.216261 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977148 2.711324 4.198533 9.386460 2.147921 34 H 3.942492 3.294437 3.912067 10.968143 2.193712 35 H 2.716927 5.306392 7.078371 9.185656 2.804509 36 H 4.009528 5.447981 6.769324 10.941949 2.747256 37 H 3.226801 6.382293 7.832654 10.061076 3.485010 38 H 3.768415 2.024624 4.126305 9.647573 1.926692 39 H 5.185101 3.571816 4.909190 11.367047 2.702149 40 H 7.561208 5.763786 5.176223 14.983017 4.705574 41 H 7.497359 5.199547 5.614879 13.827617 4.698394 42 H 6.355848 3.221359 2.146397 12.959811 3.911453 43 H 3.346880 7.271232 8.608509 7.731110 5.745601 44 H 7.216755 2.096394 2.142592 12.218647 4.891957 45 H 4.091834 8.317093 9.969816 5.620910 7.052480 46 H 2.428329 5.933524 8.088129 5.642345 4.775054 47 H 5.825008 9.759109 11.597072 3.479687 8.836924 48 H 4.821949 7.846692 10.046527 3.484271 7.171984 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704771 4.808441 2.431123 4.633136 6.120547 21 C 4.792444 2.524494 3.429971 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501161 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621383 8.269685 6.568718 4.715927 27 C 5.179958 5.774662 6.983550 5.293208 4.100221 28 C 7.328226 7.754274 9.364839 7.626033 5.958057 29 C 6.537152 7.042601 8.246570 6.554543 5.481920 30 C 7.501973 7.943391 9.359986 7.624926 6.283419 31 C 8.873261 9.269114 10.655311 8.922728 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669540 6.460482 41 H 5.578556 5.723177 3.413902 5.318316 6.969986 42 H 4.941074 2.860607 3.749415 6.231308 5.502962 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006831 45 H 6.334594 6.779717 8.538655 6.892048 4.845440 46 H 4.519080 5.192256 6.137610 4.513433 3.686330 47 H 8.268460 8.647560 10.346986 8.606380 6.854279 48 H 6.995145 7.489991 8.494207 6.867029 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400172 4.190224 6.804924 4.131261 4.812823 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705524 1.466535 9.215930 9.074610 25 C 4.521433 4.155535 7.319578 5.120160 4.788858 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057479 7.472860 2.471646 9.349198 8.840943 28 C 10.267257 10.042521 3.769099 11.619245 11.420358 29 C 9.370719 8.632028 3.747967 10.643857 9.987407 30 C 10.402841 9.856782 4.259228 11.716551 11.226900 31 C 11.743541 11.068677 5.686719 13.041340 12.426950 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594605 5.440141 5.706279 34 H 2.947666 4.204130 4.614117 4.235900 5.206711 35 H 4.580965 3.791786 4.031488 5.600557 4.956725 36 H 3.415800 2.923457 5.315200 4.191083 3.782417 37 H 4.580923 4.559250 4.307629 5.533353 5.510792 38 H 3.956540 2.865161 4.874894 5.005966 4.173295 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334750 4.694754 7.032613 4.001124 5.209371 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390821 4.671945 8.060212 5.861213 5.188250 45 H 9.207627 9.455098 2.734137 10.574117 10.798556 46 H 7.291339 6.512912 2.653294 8.536387 7.867837 47 H 11.198414 11.070644 4.643283 12.560334 12.448108 48 H 9.705435 8.710588 4.612886 10.921163 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764651 8.792500 0.000000 24 C 7.847679 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216026 8.073974 0.000000 26 C 8.889413 3.026677 11.028799 1.398222 9.189520 27 C 8.047383 3.762483 9.668270 1.398191 7.930229 28 C 9.956601 4.405711 12.120125 2.416767 10.050997 29 C 9.210196 4.942934 10.891599 2.416757 8.909835 30 C 10.106904 5.207368 12.063354 2.792942 9.928113 31 C 11.354489 6.611675 13.326136 4.220453 11.030736 32 H 4.771385 4.225301 4.816044 5.677279 5.910960 33 H 3.243602 3.768906 6.091357 4.608008 3.877967 34 H 2.645235 4.380477 5.192238 5.889994 4.125361 35 H 6.308968 4.833285 5.727492 4.808712 6.486178 36 H 5.978639 5.788417 4.315958 6.336004 6.422926 37 H 6.866787 4.696296 5.918203 5.337355 7.509298 38 H 3.743986 5.581978 5.059075 5.562390 3.225332 39 H 4.678720 7.179791 3.365265 7.308239 4.239168 40 H 4.578298 8.487909 2.155553 9.943332 5.812665 41 H 5.648256 9.350619 2.135559 9.735986 5.304305 42 H 1.077201 6.800833 4.889270 8.190655 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426999 44 H 3.124390 8.493805 5.744415 8.685462 1.076893 45 H 9.011142 2.731420 11.279795 2.155350 9.531862 46 H 7.442479 4.017650 8.758587 2.137561 7.220111 47 H 10.805590 5.067547 13.111049 3.397111 10.958402 48 H 9.558936 5.880372 11.036027 3.397147 9.038956 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678142 4.916089 6.773063 6.146218 6.979747 34 H 6.899063 6.377908 8.126463 7.687829 8.479630 35 H 6.150596 4.565733 7.074613 5.743869 6.905386 36 H 7.639329 6.260875 8.677020 7.486548 8.615071 37 H 6.509512 5.482684 7.585333 6.720849 7.682253 38 H 6.873396 5.226658 7.725613 6.299165 7.480126 39 H 8.690660 6.897234 9.565418 7.963976 9.247132 40 H 11.112745 10.183007 12.338482 11.505099 12.523720 41 H 11.112522 9.370717 12.031880 10.437436 11.729577 42 H 9.166606 8.548651 10.314509 9.767957 10.593210 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803725 8.399852 10.562398 9.268903 10.321131 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294494 3.328523 0.000000 34 H 9.846684 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522768 1.771593 37 H 8.980760 2.482551 4.885744 4.825138 1.768737 38 H 8.647608 4.021465 2.527250 3.475705 3.438399 39 H 10.390681 4.256090 4.486577 4.652258 3.442166 40 H 13.875096 4.513951 6.118342 4.702631 6.487311 41 H 12.865171 5.744485 6.555638 6.209516 5.500865 42 H 11.887874 4.687307 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587251 5.141623 5.891206 44 H 11.334427 6.845360 4.764001 5.173198 7.096409 45 H 4.572043 6.840012 5.867550 6.891161 6.631566 46 H 4.589354 5.530699 4.446697 5.899275 3.688179 47 H 2.664816 8.941156 7.651594 8.952886 8.098491 48 H 2.666825 8.004640 6.646472 8.236698 5.947135 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023022 4.583698 2.405783 0.000000 40 H 5.021517 6.209489 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731796 2.497905 4.283761 42 H 6.214784 6.991689 4.554500 5.339753 4.212583 43 H 6.831470 5.670342 6.556936 8.231800 9.323963 44 H 7.098665 8.263757 3.744277 4.600368 6.581969 45 H 7.972325 6.748473 7.384591 9.197646 11.157180 46 H 5.406810 4.840928 4.341456 5.882849 9.420605 47 H 9.670498 8.509726 8.744770 10.619187 13.242986 48 H 7.709232 7.107657 6.403323 7.938119 11.838673 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389268 7.447226 0.000000 44 H 5.505677 4.152652 9.280186 0.000000 45 H 11.556803 9.167423 2.264000 10.224116 0.000000 46 H 8.351959 8.005128 4.767172 7.662403 4.279379 47 H 13.080869 11.118341 4.706554 11.477657 2.452029 48 H 10.373811 10.204516 6.322582 9.286262 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329165575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930806011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000003465 -0.000002028 2 9 0.000000075 -0.000003699 -0.000001609 3 9 0.000000467 -0.000000403 -0.000001872 4 8 0.000000046 0.000001417 0.000000474 5 7 -0.000000931 -0.000001877 0.000002796 6 7 0.000000447 0.000000218 -0.000001191 7 7 -0.000000928 -0.000000450 0.000003773 8 7 -0.000001360 -0.000002567 0.000004631 9 7 -0.000000204 0.000005543 0.000002227 10 6 0.000000002 -0.000000367 -0.000000288 11 6 0.000000448 -0.000000689 -0.000002157 12 6 -0.000000438 -0.000001858 0.000001171 13 6 0.000000130 -0.000000398 -0.000000649 14 6 0.000000953 0.000001023 -0.000003413 15 6 0.000000349 -0.000001049 -0.000001626 16 6 0.000000078 -0.000002090 -0.000001235 17 6 0.000000315 0.000001289 -0.000000482 18 6 0.000000074 -0.000000622 -0.000000955 19 6 0.000000463 -0.000002080 -0.000001634 20 6 0.000000261 0.000001309 -0.000000960 21 6 -0.000000941 -0.000003118 0.000003214 22 6 0.000000181 -0.000002429 -0.000001306 23 6 0.000000280 -0.000000411 -0.000001471 24 6 0.000000097 0.000000706 -0.000000222 25 6 -0.000001416 -0.000000469 0.000004995 26 6 0.000000026 0.000000048 -0.000000102 27 6 0.000000124 0.000002662 0.000000256 28 6 0.000000014 0.000001288 0.000000551 29 6 -0.000000030 0.000003895 0.000000873 30 6 -0.000000126 0.000003206 0.000001071 31 6 0.000000085 0.000004510 0.000001588 32 1 0.000000571 -0.000001976 -0.000002819 33 1 -0.000000535 -0.000001676 0.000001669 34 1 -0.000000378 -0.000003395 0.000000483 35 1 0.000000882 0.000002315 -0.000002758 36 1 0.000001038 0.000001336 -0.000003693 37 1 0.000001271 0.000000742 -0.000004744 38 1 -0.000000393 0.000001494 0.000001766 39 1 0.000000238 0.000002616 -0.000000126 40 1 0.000000289 -0.000003423 -0.000002194 41 1 0.000000392 0.000002622 -0.000000824 42 1 -0.000000964 -0.000004533 0.000002526 43 1 0.000000048 -0.000003433 -0.000001179 44 1 -0.000001476 0.000000351 0.000005922 45 1 0.000000036 -0.000001423 -0.000000533 46 1 0.000000182 0.000003137 0.000000187 47 1 -0.000000076 0.000000790 0.000000589 48 1 0.000000069 0.000005380 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 5.73D-11 DEPred=-2.02D-12 R=-2.84D+01 Trust test=-2.84D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.55287151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 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2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03082 0.00000 0.00000 0.00007 0.00007 -3.03074 D90 0.11116 0.00000 0.00000 0.00007 0.00007 0.11124 D91 0.11727 0.00000 0.00000 0.00008 0.00008 0.11735 D92 -3.02394 0.00000 0.00000 0.00008 0.00008 -3.02386 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.117007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733182 -1.597337 2.605476 2 9 0 -3.552191 -0.914070 1.745989 3 9 0 -6.931275 -0.946163 -1.482579 4 8 0 -0.781812 0.289159 -1.229436 5 7 0 -2.155319 1.985560 0.792020 6 7 0 1.555544 -1.055267 0.244782 7 7 0 -1.943813 2.720308 -0.320361 8 7 0 -3.759595 3.467985 0.783466 9 7 0 8.629791 0.828596 -1.738309 10 6 0 -1.498918 -0.196727 -0.124176 11 6 0 -0.868847 -1.561537 0.269908 12 6 0 -1.356856 0.807935 1.038779 13 6 0 -2.968062 -0.400400 -0.484619 14 6 0 -0.773309 -2.487960 -0.938975 15 6 0 0.484337 -1.383578 0.891254 16 6 0 -3.928508 -0.752142 0.455811 17 6 0 -3.410413 -0.241559 -1.794937 18 6 0 2.646537 -0.947039 1.074619 19 6 0 -5.262377 -0.941246 0.156320 20 6 0 -4.740102 -0.422372 -2.148876 21 6 0 -3.247916 2.435181 1.424825 22 6 0 2.385730 -1.203372 2.393210 23 6 0 -5.644075 -0.769088 -1.162299 24 6 0 3.940028 -0.573322 0.493293 25 6 0 -2.930773 3.596647 -0.276167 26 6 0 5.115888 -0.571120 1.249846 27 6 0 4.002983 -0.207957 -0.854848 28 6 0 6.321954 -0.210285 0.681422 29 6 0 5.204957 0.153706 -1.433389 30 6 0 6.373601 0.155448 -0.667370 31 6 0 7.618515 0.527054 -1.258885 32 1 0 -1.530342 -1.997880 1.019780 33 1 0 -0.309778 1.097452 1.110574 34 1 0 -1.677491 0.381435 1.984429 35 1 0 -0.088052 -2.064656 -1.668708 36 1 0 -1.750479 -2.615733 -1.401886 37 1 0 -0.402020 -3.464966 -0.634789 38 1 0 -1.000101 1.231850 -1.316856 39 1 0 -2.680052 0.024152 -2.544453 40 1 0 -5.973703 -1.208739 0.922038 41 1 0 -5.077587 -0.298361 -3.166824 42 1 0 -3.619590 1.987768 2.331490 43 1 0 3.059518 -1.180713 3.232076 44 1 0 -3.047994 4.353590 -1.033132 45 1 0 5.093746 -0.861507 2.290906 46 1 0 3.092469 -0.211795 -1.435465 47 1 0 7.227146 -0.212544 1.271147 48 1 0 5.247022 0.436425 -2.475341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710920 4.673637 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946636 3.356957 6.048021 2.974992 0.000000 6 N 2.557928 5.325647 8.661511 3.073114 4.828726 7 N 5.862498 4.479440 6.298296 2.843792 1.349808 8 N 7.011580 4.491311 5.888906 4.798323 2.184344 9 N 9.333276 12.789758 15.664034 9.440774 11.138210 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130234 6.340579 2.383418 3.809134 12 C 3.550793 2.878358 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371278 2.792280 4.991861 15 C 1.745330 4.152658 7.798572 2.983036 4.281205 16 C 5.202573 1.353659 3.579331 3.718341 3.279062 17 C 6.194445 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235067 9.913312 4.311662 5.633633 19 C 6.509651 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788288 3.378344 5.783910 4.210960 1.340288 22 C 1.712068 5.980092 10.094280 5.038307 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055692 5.099749 6.617429 25 C 6.978962 4.982153 6.172242 4.057861 2.082776 26 C 4.700953 8.689037 12.358841 6.455214 7.721183 27 C 4.959417 8.021446 10.977112 4.825111 6.741540 28 C 6.071266 9.956273 13.448885 7.373216 8.757747 29 C 6.274978 9.377432 12.186068 5.991773 7.904542 30 C 6.752637 10.270809 13.375270 7.178700 8.844298 31 C 8.176438 11.657220 14.625895 8.403746 10.092635 32 H 2.792564 2.406220 6.044666 3.293906 4.038596 33 H 3.253365 3.868232 7.398989 2.520278 2.072736 34 H 3.180028 2.291220 6.433111 3.337616 2.055085 35 H 4.377381 4.998426 6.936525 2.492932 5.170399 36 H 4.823345 4.006362 5.443769 3.066993 5.113610 37 H 3.908458 4.700931 7.049418 3.819856 5.900684 38 H 5.137437 4.527599 6.320604 0.971576 2.519913 39 H 6.387579 4.477586 4.487982 2.324396 3.905703 40 H 6.925842 2.574771 2.601551 5.816208 4.980011 41 H 8.292878 5.180893 2.586985 4.748930 5.424794 42 H 5.645766 2.961084 5.841432 4.859882 2.124633 43 H 2.445003 6.781906 11.049838 6.068066 6.570668 44 H 7.934122 5.977121 6.585534 4.657651 3.120195 45 H 4.433386 8.663251 12.603471 6.945432 7.931039 46 H 4.880078 7.400428 10.050719 3.911963 6.109773 47 H 6.772713 10.812572 14.442371 8.405238 9.648413 48 H 7.094057 9.852392 12.296669 6.157988 8.238332 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584627 10.834679 12.915983 0.000000 10 C 3.194207 2.957281 4.400521 10.307641 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547397 2.418460 3.593634 10.365605 1.543370 13 C 4.628594 3.288599 4.147163 11.729977 1.526363 14 C 2.979505 5.373902 6.881714 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074232 4.236196 12.846158 2.558862 17 C 5.429853 3.619109 4.531094 12.087802 2.539147 18 C 1.374995 6.038768 7.785611 6.845785 4.380055 19 C 6.819448 4.964581 4.700317 14.132031 3.846636 20 C 6.765006 4.586844 4.969396 13.434565 3.828264 21 C 6.053838 2.197193 1.319030 12.396228 3.519280 22 C 2.308006 6.442335 7.885294 7.758005 4.737199 23 C 7.341409 5.155258 5.028922 14.374549 4.311337 24 C 2.445362 6.791879 8.700607 5.379525 5.486823 25 C 6.483728 1.320611 1.351415 11.976920 4.057462 26 C 3.731033 7.945970 9.762483 4.820352 6.766371 27 C 2.813730 6.650173 8.743811 4.823101 5.550218 28 C 4.860382 8.826940 10.732088 3.501497 7.862266 29 C 4.194769 7.676666 9.811324 3.503990 6.839502 30 C 5.050894 8.710816 10.759159 2.586587 7.899092 31 C 6.443941 9.855421 11.928188 1.159075 9.216236 32 H 3.318408 4.922218 5.907714 10.900657 2.133957 33 H 2.977116 2.711329 4.198531 9.386389 2.147920 34 H 3.942461 3.294436 3.912066 10.968080 2.193712 35 H 2.716931 5.306390 7.078383 9.185671 2.804511 36 H 4.009533 5.447973 6.769337 10.941964 2.747256 37 H 3.226817 6.382289 7.832660 10.061115 3.485011 38 H 3.768413 2.024624 4.126313 9.647542 1.926691 39 H 5.185099 3.571819 4.909220 11.367039 2.702149 40 H 7.561203 5.763764 5.176217 14.982998 4.705574 41 H 7.497358 5.199544 5.614914 13.827614 4.698394 42 H 6.355818 3.221359 2.146397 12.959718 3.911465 43 H 3.346880 7.271251 8.608506 7.731106 5.745606 44 H 7.216741 2.096394 2.142592 12.218573 4.891955 45 H 4.091826 8.317172 9.969881 5.620911 7.052501 46 H 2.428335 5.933365 8.087967 5.642346 4.774991 47 H 5.825005 9.759150 11.597095 3.479686 8.836932 48 H 4.821953 7.846539 10.046359 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062889 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479009 17 C 3.530650 3.653558 1.392063 3.568376 4.867125 18 C 3.658291 4.371313 5.852671 4.257270 2.213436 19 C 4.438556 4.369378 2.442785 4.872754 5.810380 20 C 4.704767 4.808446 2.431124 4.633137 6.120545 21 C 4.792448 2.524494 3.429987 5.995711 5.366314 22 C 3.902430 4.459460 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501128 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002652 6.489716 6.150487 26 C 6.144775 6.621386 8.269689 6.568704 4.715924 27 C 5.179959 5.774576 6.983521 5.293247 4.100222 28 C 7.328222 7.754263 9.364838 7.626025 5.958055 29 C 6.537153 7.042515 8.246540 6.554579 5.481920 30 C 7.501972 7.943340 9.359970 7.624940 6.283418 31 C 8.873259 9.269058 10.655293 8.922745 7.692211 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714521 1.085801 2.893620 4.194909 2.997299 35 H 2.149651 4.146339 3.530761 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419916 2.688815 3.745827 3.730920 39 H 3.703445 3.899323 2.122760 3.538918 4.878437 40 H 5.158420 5.039433 3.415549 5.669556 6.460480 41 H 5.578551 5.723183 3.413903 5.318313 6.969985 42 H 4.941080 2.860608 3.749440 6.231324 5.502951 43 H 4.934725 5.316919 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786196 7.210400 7.006833 45 H 6.334586 6.779758 8.538671 6.892011 4.845434 46 H 4.519084 5.192130 6.137565 4.513499 3.686332 47 H 8.268455 8.647569 10.346993 8.606361 6.854277 48 H 6.995148 7.489877 8.494166 6.867084 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748060 1.387818 8.076425 2.419903 0.000000 21 C 3.400179 4.190252 6.804898 4.131273 4.812854 22 C 6.620175 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705521 1.466535 9.215920 9.074608 25 C 4.521420 4.155544 7.319570 5.120146 4.788865 26 C 9.080989 9.059643 2.503940 10.442279 10.426600 27 C 8.057451 7.472840 2.471646 9.349175 8.840928 28 C 10.267253 10.042525 3.769098 11.619242 11.420362 29 C 9.370689 8.632007 3.747967 10.643833 9.987391 30 C 10.402822 9.856773 4.259227 11.716535 11.226894 31 C 11.743520 11.068666 5.686718 13.041323 12.426943 32 H 2.760638 3.813392 4.307388 3.973679 4.777569 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614089 4.235904 5.206718 35 H 4.580980 3.791794 4.031487 5.600573 4.956736 36 H 3.415819 2.923452 5.315201 4.191103 3.782416 37 H 4.580933 4.559246 4.307636 5.533362 5.510789 38 H 3.956531 2.865153 4.874903 5.005955 4.173286 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389799 1.079580 42 H 3.334772 4.694790 7.032579 4.001154 5.209415 43 H 7.531522 8.246992 2.209022 8.875334 9.505988 44 H 5.390803 4.671947 8.060209 5.861192 5.188249 45 H 9.207638 9.455114 2.734136 10.574124 10.798568 46 H 7.291297 6.512878 2.653293 8.536353 7.867812 47 H 11.198417 11.070654 4.643284 12.560336 12.448117 48 H 9.705396 8.710557 4.612886 10.921131 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776046 0.000000 23 C 4.764675 8.792498 0.000000 24 C 7.847636 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216022 8.073947 0.000000 26 C 8.889414 3.026679 11.028801 1.398222 9.189546 27 C 8.047274 3.762478 9.668253 1.398192 7.930123 28 C 9.956584 4.405713 12.120125 2.416766 10.051004 29 C 9.210080 4.942930 10.891581 2.416757 8.909720 30 C 10.106832 5.207366 12.063344 2.792941 9.928055 31 C 11.354408 6.611673 13.326125 4.220452 11.030667 32 H 4.771389 4.225302 4.816036 5.677280 5.910958 33 H 3.243599 3.768913 6.091359 4.607968 3.877969 34 H 2.645234 4.380465 5.192244 5.889955 4.125361 35 H 6.308979 4.833279 5.727508 4.808717 6.486185 36 H 5.978657 5.788414 4.315969 6.336009 6.422928 37 H 6.866795 4.696290 5.918207 5.337373 7.509300 38 H 3.743994 5.582002 5.059065 5.562388 3.225336 39 H 4.678750 7.179797 3.365265 7.308238 4.239187 40 H 4.578303 8.487903 2.155553 9.943322 5.812646 41 H 5.648291 9.350621 2.135559 9.735987 5.304319 42 H 1.077200 6.800813 4.889311 8.190604 3.140515 43 H 7.491633 1.076197 9.758714 2.940265 8.427011 44 H 3.124390 8.493821 5.744402 8.685441 1.076893 45 H 9.011192 2.731426 11.279804 2.155349 9.531942 46 H 7.442326 4.017643 8.758561 2.137561 7.219948 47 H 10.805600 5.067551 13.111054 3.397110 10.958441 48 H 9.558781 5.880367 11.036003 3.397147 9.038789 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678149 4.915982 6.773051 6.146112 6.979685 34 H 6.899056 6.377825 8.126443 7.687745 8.479575 35 H 6.150578 4.565771 7.074601 5.743905 6.905397 36 H 7.639314 6.260907 8.677011 7.486579 8.615082 37 H 6.509493 5.482753 7.585327 6.720917 7.682285 38 H 6.873426 5.226600 7.725631 6.299105 7.480105 39 H 8.690670 6.897217 9.565425 7.963958 9.247126 40 H 11.112743 10.182983 12.338476 11.505074 12.523704 41 H 11.112529 9.370707 12.031886 10.437426 11.729575 42 H 9.166594 8.548542 10.314479 9.767842 10.593131 43 H 2.920531 4.305733 4.253359 5.305671 5.289060 44 H 9.803761 8.399748 10.562414 9.268788 10.321077 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328529 0.000000 34 H 9.846624 2.571642 1.773962 0.000000 35 H 8.141013 3.051659 4.215744 4.674942 0.000000 36 H 9.883097 2.508917 4.709120 4.522772 1.771593 37 H 8.980796 2.482550 4.885741 4.825135 1.768737 38 H 8.647580 4.021465 2.527256 3.475708 3.438399 39 H 10.390673 4.256079 4.486580 4.652264 3.442168 40 H 13.875078 4.513951 6.118343 4.702635 6.487330 41 H 12.865168 5.744472 6.555641 6.209524 5.500873 42 H 11.887787 4.687316 3.638428 2.544112 6.700409 43 H 6.623418 5.160313 4.587260 5.141612 5.891200 44 H 11.334362 6.845355 4.764004 5.173197 7.096415 45 H 4.572043 6.840004 5.867604 6.891188 6.631526 46 H 4.589354 5.530706 4.446540 5.899161 3.688253 47 H 2.664815 8.941152 7.651607 8.952884 8.098468 48 H 2.666825 8.004648 6.646335 8.236592 5.947191 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920993 4.783618 0.000000 39 H 3.023005 4.583688 2.405778 0.000000 40 H 5.021541 6.209503 5.975436 4.938088 0.000000 41 H 4.422088 6.188660 4.731788 2.497905 4.283760 42 H 6.214812 6.991701 4.554510 5.339789 4.212607 43 H 6.831468 5.670335 6.556962 8.231808 9.323955 44 H 7.098661 8.263757 3.744279 4.600381 6.581943 45 H 7.972291 6.748417 7.384651 9.197665 11.157186 46 H 5.406864 4.841038 4.341348 5.882816 9.420572 47 H 9.670479 8.509701 8.744806 10.619200 13.242987 48 H 7.709280 7.107754 6.403229 7.938089 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130546 0.000000 43 H 10.389270 7.447201 0.000000 44 H 5.505683 4.152652 9.280205 0.000000 45 H 11.556814 9.167456 2.264018 10.224206 0.000000 46 H 8.351940 8.004983 4.767162 7.662238 4.279378 47 H 13.080879 11.118336 4.706561 11.477708 2.452031 48 H 10.373794 10.204367 6.322573 9.286089 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338553595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940194086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2504 2054. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000003160 -0.000001882 2 9 0.000000132 -0.000003723 -0.000001434 3 9 0.000000315 -0.000000417 -0.000001960 4 8 -0.000000067 0.000001501 0.000000460 5 7 -0.000000874 -0.000001982 0.000002914 6 7 0.000000170 0.000000270 -0.000000986 7 7 -0.000000909 0.000000013 0.000003833 8 7 -0.000001178 -0.000002157 0.000004775 9 7 -0.000000198 0.000005464 0.000002203 10 6 0.000000055 -0.000000390 -0.000000180 11 6 0.000000534 -0.000000710 -0.000002092 12 6 -0.000000491 -0.000002060 0.000001070 13 6 0.000000091 -0.000000417 -0.000000686 14 6 0.000000926 0.000001099 -0.000003392 15 6 0.000000523 -0.000001231 -0.000002045 16 6 0.000000425 -0.000001974 -0.000001348 17 6 0.000000206 0.000001315 -0.000000553 18 6 0.000000294 -0.000000398 -0.000000890 19 6 -0.000000023 -0.000002132 -0.000001891 20 6 0.000000375 0.000001326 -0.000000979 21 6 -0.000001071 -0.000003307 0.000002980 22 6 0.000000120 -0.000002756 -0.000001377 23 6 0.000000577 -0.000000388 -0.000001288 24 6 -0.000000012 0.000000726 -0.000000333 25 6 -0.000001485 -0.000000910 0.000004636 26 6 0.000000101 0.000000120 -0.000000192 27 6 0.000000142 0.000002586 0.000000379 28 6 -0.000000098 0.000001316 0.000000399 29 6 0.000000178 0.000003855 0.000000968 30 6 -0.000000056 0.000003160 0.000001053 31 6 -0.000000099 0.000004607 0.000001699 32 1 0.000000572 -0.000002002 -0.000002763 33 1 -0.000000525 -0.000001680 0.000001652 34 1 -0.000000365 -0.000003374 0.000000594 35 1 0.000000865 0.000002307 -0.000002751 36 1 0.000001026 0.000001343 -0.000003707 37 1 0.000001266 0.000000745 -0.000004755 38 1 -0.000000259 0.000001469 0.000001798 39 1 0.000000195 0.000002597 -0.000000079 40 1 0.000000354 -0.000003446 -0.000002102 41 1 0.000000389 0.000002629 -0.000000745 42 1 -0.000001013 -0.000004653 0.000002598 43 1 0.000000065 -0.000003464 -0.000001180 44 1 -0.000001524 0.000000383 0.000006000 45 1 0.000000043 -0.000001369 -0.000000492 46 1 0.000000181 0.000003124 0.000000153 47 1 -0.000000114 0.000000807 0.000000603 48 1 0.000000045 0.000005341 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006000 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000050 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.05D-11 DEPred=-3.12D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.90156204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Quartic linear search produced a step of -0.28144. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 -0.00000 -0.00000 1.93200 A15 1.93656 -0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08451 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 -0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 -0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00000 0.00000 0.00001 -2.86812 D6 -0.79136 0.00000 0.00000 0.00000 0.00001 -0.79136 D7 1.33324 0.00000 0.00000 0.00000 0.00001 1.33324 D8 3.02527 -0.00000 -0.00000 -0.00000 -0.00000 3.02527 D9 0.01590 -0.00000 -0.00000 -0.00000 -0.00000 0.01590 D10 -1.01677 -0.00000 -0.00000 -0.00000 -0.00001 -1.01678 D11 1.05601 -0.00000 -0.00000 -0.00000 -0.00001 1.05600 D12 3.12593 -0.00000 -0.00000 -0.00000 -0.00001 3.12593 D13 1.96173 -0.00000 -0.00000 -0.00000 -0.00001 1.96173 D14 -2.24867 -0.00000 -0.00000 -0.00000 -0.00001 -2.24868 D15 -0.17875 -0.00000 -0.00001 -0.00000 -0.00001 -0.17876 D16 -0.02246 -0.00000 -0.00000 -0.00000 -0.00000 -0.02246 D17 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 -0.00000 0.00000 0.13150 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 -0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 -0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 -0.00000 -0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D30 -0.90424 -0.00000 -0.00000 -0.00000 -0.00000 -0.90424 D31 1.24492 -0.00000 -0.00000 -0.00000 -0.00000 1.24492 D32 -2.98758 -0.00000 -0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96559 -0.00000 -0.00000 -0.00000 -0.00000 -2.96559 D34 -0.81643 -0.00000 -0.00000 -0.00000 -0.00000 -0.81643 D35 1.23425 -0.00000 -0.00000 -0.00000 -0.00000 1.23425 D36 1.19046 0.00000 -0.00000 -0.00000 -0.00000 1.19046 D37 -2.94356 0.00000 -0.00000 -0.00000 -0.00000 -2.94357 D38 -0.89288 0.00000 -0.00000 -0.00000 -0.00000 -0.89289 D39 1.28856 0.00000 -0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 0.00000 -0.00000 0.00000 -0.00000 -0.79373 D41 -2.89662 -0.00000 -0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94917 0.00000 -0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 -0.00000 0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 -0.00000 0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 -0.00000 0.00000 -0.00000 -0.83502 D46 -2.91731 -0.00000 -0.00000 0.00000 -0.00000 -2.91731 D47 1.26298 -0.00000 -0.00000 0.00000 -0.00000 1.26298 D48 -3.03220 0.00000 -0.00000 0.00000 -0.00000 -3.03220 D49 0.11199 -0.00000 -0.00000 0.00000 -0.00000 0.11199 D50 1.19255 0.00000 -0.00000 0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 -0.00000 -0.00000 -0.00000 -1.94645 D52 -0.92810 0.00000 -0.00000 0.00000 -0.00000 -0.92810 D53 2.21609 -0.00000 -0.00000 -0.00000 -0.00000 2.21609 D54 1.12870 -0.00000 -0.00000 -0.00000 -0.00000 1.12870 D55 -0.96955 -0.00000 -0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 -0.00000 -0.00000 -0.00000 -3.06608 D57 -1.03453 0.00000 -0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 -0.00000 0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 -0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 -0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 -0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 -0.00000 -0.00000 -0.00000 -1.02093 D63 1.85593 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D102 0.01344 -0.00000 -0.00000 0.00000 -0.00000 0.01344 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 -0.00000 0.00000 -0.00308 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 -0.00000 0.00000 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.137947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597323 2.605477 2 9 0 -3.552193 -0.914082 1.745985 3 9 0 -6.931272 -0.946165 -1.482589 4 8 0 -0.781811 0.289169 -1.229427 5 7 0 -2.155327 1.985558 0.792030 6 7 0 1.555546 -1.055265 0.244780 7 7 0 -1.943815 2.720315 -0.320344 8 7 0 -3.759610 3.467977 0.783472 9 7 0 8.629798 0.828573 -1.738318 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269908 12 6 0 -1.356863 0.807935 1.038788 13 6 0 -2.968061 -0.400398 -0.484619 14 6 0 -0.773307 -2.487952 -0.938978 15 6 0 0.484339 -1.383573 0.891253 16 6 0 -3.928508 -0.752148 0.455808 17 6 0 -3.410411 -0.241550 -1.794937 18 6 0 2.646539 -0.947034 1.074618 19 6 0 -5.262377 -0.941253 0.156313 20 6 0 -4.740099 -0.422364 -2.148879 21 6 0 -3.247933 2.435170 1.424828 22 6 0 2.385731 -1.203363 2.393210 23 6 0 -5.644073 -0.769089 -1.162306 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930779 3.596649 -0.276154 26 6 0 5.115888 -0.571098 1.249849 27 6 0 4.002990 -0.207982 -0.854858 28 6 0 6.321955 -0.210270 0.681423 29 6 0 5.204965 0.153674 -1.433400 30 6 0 6.373606 0.155437 -0.667375 31 6 0 7.618521 0.527037 -1.258893 32 1 0 -1.530339 -1.997880 1.019779 33 1 0 -0.309785 1.097454 1.110587 34 1 0 -1.677500 0.381431 1.984435 35 1 0 -0.088052 -2.064644 -1.668711 36 1 0 -1.750477 -2.615726 -1.401887 37 1 0 -0.402015 -3.464958 -0.634796 38 1 0 -1.000098 1.231861 -1.316842 39 1 0 -2.680049 0.024168 -2.544450 40 1 0 -5.973703 -1.208753 0.922028 41 1 0 -5.077582 -0.298347 -3.166826 42 1 0 -3.619613 1.987749 2.331486 43 1 0 3.059519 -1.180703 3.232076 44 1 0 -3.047997 4.353597 -1.033114 45 1 0 5.093742 -0.861463 2.290915 46 1 0 3.092479 -0.211836 -1.435479 47 1 0 7.227143 -0.212512 1.271153 48 1 0 5.247034 0.436373 -2.475357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946627 3.356960 6.048019 2.974991 0.000000 6 N 2.557928 5.325650 8.661512 3.073114 4.828734 7 N 5.862487 4.479447 6.298302 2.843793 1.349808 8 N 7.011573 4.491313 5.888898 4.798319 2.184344 9 N 9.333277 12.789767 15.664035 9.440779 11.138232 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550785 2.878359 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825447 14 C 3.952960 4.172326 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279062 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235071 9.913313 4.311660 5.633638 19 C 6.509652 2.335064 2.339067 4.848679 4.315567 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378344 5.783898 4.210956 1.340288 22 C 1.712068 5.980095 10.094281 5.038301 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603867 11.055692 5.099749 6.617439 25 C 6.978952 4.982158 6.172243 4.057859 2.082776 26 C 4.700953 8.689040 12.358840 6.455209 7.721182 27 C 4.959418 8.021456 10.977114 4.825120 6.741568 28 C 6.071266 9.956277 13.448884 7.373213 8.757751 29 C 6.274978 9.377442 12.186071 5.991783 7.904571 30 C 6.752637 10.270817 13.375271 7.178704 8.844315 31 C 8.176438 11.657229 14.625896 8.403751 10.092655 32 H 2.792564 2.406219 6.044669 3.293906 4.038596 33 H 3.253353 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291220 6.433109 3.337617 2.055085 35 H 4.377385 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006354 5.443765 3.066997 5.113608 37 H 3.908466 4.700927 7.049416 3.819856 5.900684 38 H 5.137425 4.527601 6.320608 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574770 2.601552 5.816208 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645764 2.961078 5.841412 4.859876 2.124632 43 H 2.445002 6.781909 11.049840 6.068060 6.570666 44 H 7.934111 5.977127 6.585539 4.657651 3.120195 45 H 4.433386 8.663251 12.603470 6.945422 7.931027 46 H 4.880080 7.400441 10.050723 3.911980 6.109812 47 H 6.772713 10.812574 14.442370 8.405233 9.648410 48 H 7.094058 9.852404 12.296672 6.158002 8.238371 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834696 12.916009 0.000000 10 C 3.194210 2.957284 4.400518 10.307648 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365623 1.543370 13 C 4.628596 3.288604 4.147158 11.729982 1.526363 14 C 2.979503 5.373904 6.881710 10.002834 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496477 4.074239 4.236194 12.846164 2.558862 17 C 5.429853 3.619112 4.531084 12.087804 2.539147 18 C 1.374995 6.038768 7.785617 6.845785 4.380056 19 C 6.819450 4.964589 4.700314 14.132036 3.846636 20 C 6.765006 4.586848 4.969385 13.434565 3.828263 21 C 6.053847 2.197193 1.319030 12.396255 3.519277 22 C 2.308005 6.442328 7.885295 7.758006 4.737197 23 C 7.341410 5.155264 5.028914 14.374550 4.311337 24 C 2.445362 6.791884 8.700619 5.379526 5.486826 25 C 6.483733 1.320611 1.351415 11.976941 4.057462 26 C 3.731034 7.945962 9.762484 4.820352 6.766369 27 C 2.813730 6.650197 8.743841 4.823101 5.550228 28 C 4.860383 8.826936 10.732094 3.501497 7.862266 29 C 4.194769 7.676692 9.811357 3.503990 6.839512 30 C 5.050894 8.710828 10.759179 2.586587 7.899098 31 C 6.443941 9.855435 11.928212 1.159075 9.216243 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977127 2.711327 4.198532 9.386411 2.147920 34 H 3.942471 3.294437 3.912066 10.968100 2.193712 35 H 2.716930 5.306391 7.078378 9.185666 2.804510 36 H 4.009531 5.447977 6.769331 10.941960 2.747256 37 H 3.226813 6.382291 7.832657 10.061104 3.485011 38 H 3.768412 2.024625 4.126310 9.647548 1.926691 39 H 5.185099 3.571820 4.909209 11.367039 2.702149 40 H 7.561204 5.763772 5.176216 14.983003 4.705574 41 H 7.497358 5.199546 5.614900 13.827612 4.698394 42 H 6.355828 3.221359 2.146397 12.959748 3.911459 43 H 3.346880 7.271243 8.608507 7.731107 5.745604 44 H 7.216745 2.096394 2.142592 12.218592 4.891956 45 H 4.091828 8.317152 9.969868 5.620911 7.052496 46 H 2.428334 5.933405 8.088009 5.642346 4.775007 47 H 5.825005 9.759140 11.597093 3.479686 8.836930 48 H 4.821952 7.846578 10.046404 3.484270 7.171944 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792446 2.524494 3.429979 5.995705 5.366317 22 C 3.902430 4.459460 6.131047 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501138 6.979108 5.285146 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621388 8.269688 6.568707 4.715925 27 C 5.179959 5.774600 6.983528 5.293237 4.100222 28 C 7.328223 7.754269 9.364838 7.626027 5.958055 29 C 6.537153 7.042539 8.246548 6.554570 5.481920 30 C 7.501972 7.943355 9.359974 7.624936 6.283418 31 C 8.873260 9.269075 10.655297 8.922740 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039432 3.415549 5.669551 6.460481 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749428 6.231316 5.502955 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334588 6.779750 8.538667 6.892020 4.845436 46 H 4.519083 5.192164 6.137576 4.513482 3.686332 47 H 8.268456 8.647569 10.346991 8.606365 6.854277 48 H 6.995147 7.489908 8.494176 6.867070 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190240 6.804907 4.131265 4.812841 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870660 7.705521 1.466535 9.215923 9.074607 25 C 4.521423 4.155541 7.319572 5.120150 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426598 27 C 8.057458 7.472843 2.471646 9.349181 8.840931 28 C 10.267255 10.042523 3.769098 11.619243 11.420360 29 C 9.370697 8.632011 3.747967 10.643839 9.987394 30 C 10.402827 9.856774 4.259227 11.716539 11.226894 31 C 11.743526 11.068668 5.686718 13.041327 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947667 4.204133 4.614098 4.235902 5.206715 35 H 4.580975 3.791790 4.031488 5.600567 4.956731 36 H 3.415812 2.923453 5.315201 4.191096 3.782416 37 H 4.580930 4.559247 4.307635 5.533359 5.510790 38 H 3.956534 2.865156 4.874898 5.005959 4.173290 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334759 4.694774 7.032591 4.001138 5.209395 43 H 7.531523 8.246990 2.209022 8.875337 9.505987 44 H 5.390809 4.671947 8.060209 5.861199 5.188250 45 H 9.207636 9.455109 2.734136 10.574123 10.798565 46 H 7.291307 6.512885 2.653293 8.536361 7.867816 47 H 11.198417 11.070650 4.643283 12.560336 12.448114 48 H 9.705405 8.710563 4.612886 10.921138 10.029299 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764663 8.792499 0.000000 24 C 7.847650 2.534264 9.728020 0.000000 25 C 2.083976 7.644011 5.216022 8.073954 0.000000 26 C 8.889418 3.026679 11.028800 1.398222 9.189540 27 C 8.047304 3.762479 9.668257 1.398191 7.930150 28 C 9.956593 4.405712 12.120125 2.416766 10.051003 29 C 9.210113 4.942931 10.891584 2.416757 8.909750 30 C 10.106855 5.207367 12.063346 2.792942 9.928071 31 C 11.354433 6.611673 13.326127 4.220453 11.030686 32 H 4.771386 4.225302 4.816039 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607981 3.877968 34 H 2.645235 4.380469 5.192242 5.889968 4.125361 35 H 6.308974 4.833281 5.727501 4.808716 6.486182 36 H 5.978649 5.788415 4.315965 6.336008 6.422927 37 H 6.866791 4.696292 5.918205 5.337368 7.509299 38 H 3.743990 5.581992 5.059069 5.562386 3.225335 39 H 4.678738 7.179794 3.365266 7.308237 4.239181 40 H 4.578297 8.487906 2.155553 9.943325 5.812651 41 H 5.648276 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800821 4.889291 8.190621 3.140515 43 H 7.491637 1.076197 9.758715 2.940266 8.427006 44 H 3.124390 8.493815 5.744407 8.685446 1.076893 45 H 9.011184 2.731425 11.279802 2.155349 9.531923 46 H 7.442366 4.017645 8.758567 2.137561 7.219989 47 H 10.805603 5.067550 13.111052 3.397110 10.958433 48 H 9.558823 5.880368 11.036007 3.397147 9.038832 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678150 4.916012 6.773057 6.146143 6.979704 34 H 6.899061 6.377849 8.126452 7.687769 8.479592 35 H 6.150582 4.565762 7.074604 5.743896 6.905394 36 H 7.639318 6.260899 8.677013 7.486571 8.615079 37 H 6.509497 5.482735 7.585327 6.720900 7.682276 38 H 6.873416 5.226612 7.725624 6.299118 7.480108 39 H 8.690666 6.897219 9.565421 7.963960 9.247125 40 H 11.112744 10.182989 12.338478 11.505080 12.523708 41 H 11.112526 9.370707 12.031883 10.437426 11.729573 42 H 9.166603 8.548573 10.314493 9.767875 10.593157 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803752 8.399774 10.562410 9.268817 10.321091 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294447 3.328527 0.000000 34 H 9.846643 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674944 0.000000 36 H 9.883093 2.508917 4.709122 4.522771 1.771593 37 H 8.980786 2.482550 4.885742 4.825137 1.768737 38 H 8.647585 4.021465 2.527253 3.475706 3.438399 39 H 10.390673 4.256083 4.486579 4.652262 3.442166 40 H 13.875083 4.513952 6.118342 4.702633 6.487323 41 H 12.865166 5.744477 6.555640 6.209521 5.500869 42 H 11.887816 4.687310 3.638431 2.544112 6.700402 43 H 6.623419 5.160313 4.587257 5.141616 5.891202 44 H 11.334378 6.845357 4.764003 5.173197 7.096413 45 H 4.572043 6.840005 5.867592 6.891185 6.631536 46 H 4.589354 5.530704 4.446583 5.899193 3.688235 47 H 2.664816 8.941153 7.651607 8.952888 8.098474 48 H 2.666825 8.004646 6.646373 8.236622 5.947177 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583691 2.405781 0.000000 40 H 5.021532 6.209498 5.975440 4.938088 0.000000 41 H 4.422090 6.188662 4.731792 2.497905 4.283760 42 H 6.214799 6.991694 4.554506 5.339773 4.212592 43 H 6.831469 5.670338 6.556951 8.231804 9.323958 44 H 7.098662 8.263757 3.744279 4.600378 6.581951 45 H 7.972300 6.748430 7.384633 9.197659 11.157186 46 H 5.406851 4.841010 4.341374 5.882822 9.420580 47 H 9.670483 8.509706 8.744794 10.619195 13.242987 48 H 7.709268 7.107728 6.403251 7.938094 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505681 4.152652 9.280197 0.000000 45 H 11.556811 9.167454 2.264014 10.224183 0.000000 46 H 8.351942 8.005022 4.767164 7.662279 4.279378 47 H 13.080875 11.118344 4.706560 11.477695 2.452030 48 H 10.373796 10.204408 6.322575 9.286132 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337524265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939164684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2584 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003383 -0.000002054 2 9 0.000000127 -0.000003737 -0.000001401 3 9 0.000000438 -0.000000410 -0.000001883 4 8 -0.000000062 0.000001466 0.000000489 5 7 -0.000000723 -0.000001766 0.000002607 6 7 0.000000149 0.000000196 -0.000001193 7 7 -0.000001132 -0.000000166 0.000003766 8 7 -0.000001461 -0.000002320 0.000004683 9 7 -0.000000179 0.000005531 0.000002215 10 6 0.000000055 -0.000000374 -0.000000258 11 6 0.000000531 -0.000000691 -0.000002091 12 6 -0.000000425 -0.000002002 0.000001155 13 6 0.000000175 -0.000000380 -0.000000779 14 6 0.000000938 0.000001050 -0.000003411 15 6 0.000000365 -0.000001055 -0.000001777 16 6 0.000000240 -0.000002037 -0.000001376 17 6 0.000000185 0.000001293 -0.000000542 18 6 0.000000250 -0.000000542 -0.000000856 19 6 0.000000178 -0.000002115 -0.000001732 20 6 0.000000376 0.000001314 -0.000000889 21 6 -0.000001113 -0.000003281 0.000003328 22 6 0.000000107 -0.000002555 -0.000001208 23 6 0.000000412 -0.000000367 -0.000001551 24 6 0.000000191 0.000000717 -0.000000240 25 6 -0.000001044 -0.000000831 0.000004797 26 6 0.000000060 0.000000095 -0.000000114 27 6 0.000000100 0.000002608 0.000000254 28 6 -0.000000078 0.000001276 0.000000548 29 6 0.000000054 0.000003897 0.000000879 30 6 -0.000000016 0.000003217 0.000001044 31 6 -0.000000053 0.000004509 0.000001644 32 1 0.000000585 -0.000001986 -0.000002814 33 1 -0.000000574 -0.000001670 0.000001659 34 1 -0.000000376 -0.000003381 0.000000546 35 1 0.000000864 0.000002303 -0.000002752 36 1 0.000001051 0.000001339 -0.000003694 37 1 0.000001264 0.000000751 -0.000004755 38 1 -0.000000323 0.000001472 0.000001795 39 1 0.000000186 0.000002591 -0.000000053 40 1 0.000000295 -0.000003440 -0.000002125 41 1 0.000000395 0.000002616 -0.000000755 42 1 -0.000001011 -0.000004582 0.000002621 43 1 0.000000061 -0.000003449 -0.000001192 44 1 -0.000001523 0.000000371 0.000005965 45 1 0.000000033 -0.000001389 -0.000000552 46 1 0.000000166 0.000003135 0.000000168 47 1 -0.000000089 0.000000794 0.000000593 48 1 0.000000052 0.000005367 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005965 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000030 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -7.28D-12 DEPred=-1.14D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.79773460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 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2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00308 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13031 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.493041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605477 2 9 0 -3.552192 -0.914069 1.745989 3 9 0 -6.931275 -0.946161 -1.482580 4 8 0 -0.781811 0.289158 -1.229434 5 7 0 -2.155317 1.985559 0.792020 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943809 2.720309 -0.320360 8 7 0 -3.759594 3.467984 0.783463 9 7 0 8.629789 0.828600 -1.738310 10 6 0 -1.498918 -0.196728 -0.124174 11 6 0 -0.868847 -1.561538 0.269909 12 6 0 -1.356855 0.807934 1.038780 13 6 0 -2.968061 -0.400400 -0.484618 14 6 0 -0.773311 -2.487961 -0.938974 15 6 0 0.484337 -1.383579 0.891254 16 6 0 -3.928508 -0.752141 0.455812 17 6 0 -3.410412 -0.241559 -1.794937 18 6 0 2.646537 -0.947041 1.074619 19 6 0 -5.262378 -0.941244 0.156320 20 6 0 -4.740101 -0.422371 -2.148876 21 6 0 -3.247917 2.435179 1.424822 22 6 0 2.385731 -1.203376 2.393210 23 6 0 -5.644075 -0.769087 -1.162300 24 6 0 3.940028 -0.573322 0.493293 25 6 0 -2.930769 3.596647 -0.276168 26 6 0 5.115888 -0.571119 1.249846 27 6 0 4.002982 -0.207957 -0.854849 28 6 0 6.321953 -0.210283 0.681421 29 6 0 5.204955 0.153706 -1.433389 30 6 0 6.373600 0.155450 -0.667370 31 6 0 7.618513 0.527058 -1.258886 32 1 0 -1.530342 -1.997881 1.019782 33 1 0 -0.309777 1.097451 1.110575 34 1 0 -1.677491 0.381435 1.984430 35 1 0 -0.088054 -2.064657 -1.668707 36 1 0 -1.750481 -2.615733 -1.401884 37 1 0 -0.402021 -3.464967 -0.634789 38 1 0 -1.000098 1.231849 -1.316853 39 1 0 -2.680051 0.024151 -2.544453 40 1 0 -5.973704 -1.208737 0.922037 41 1 0 -5.077585 -0.298360 -3.166824 42 1 0 -3.619594 1.987765 2.331485 43 1 0 3.059519 -1.180718 3.232076 44 1 0 -3.047988 4.353591 -1.033132 45 1 0 5.093746 -0.861506 2.290906 46 1 0 3.092467 -0.211796 -1.435465 47 1 0 7.227145 -0.212541 1.271146 48 1 0 5.247020 0.436426 -2.475341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946637 3.356957 6.048021 2.974992 0.000000 6 N 2.557928 5.325647 8.661510 3.073112 4.828725 7 N 5.862498 4.479441 6.298299 2.843792 1.349808 8 N 7.011581 4.491310 5.888904 4.798321 2.184344 9 N 9.333277 12.789757 15.664031 9.440771 11.138206 10 C 3.794071 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130234 6.340579 2.383418 3.809134 12 C 3.550794 2.878358 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371277 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311661 5.633632 19 C 6.509652 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788290 3.378342 5.783906 4.210958 1.340288 22 C 1.712068 5.980093 10.094280 5.038306 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603862 11.055691 5.099747 6.617428 25 C 6.978962 4.982153 6.172242 4.057860 2.082776 26 C 4.700954 8.689038 12.358840 6.455212 7.721181 27 C 4.959417 8.021446 10.977110 4.825109 6.741538 28 C 6.071266 9.956273 13.448884 7.373213 8.757744 29 C 6.274978 9.377431 12.186066 5.991770 7.904539 30 C 6.752637 10.270809 13.375268 7.178697 8.844295 31 C 8.176438 11.657220 14.625892 8.403743 10.092631 32 H 2.792563 2.406221 6.044667 3.293906 4.038597 33 H 3.253365 3.868232 7.398988 2.520277 2.072736 34 H 3.180030 2.291220 6.433111 3.337616 2.055085 35 H 4.377381 4.998425 6.936523 2.492931 5.170397 36 H 4.823344 4.006361 5.443768 3.066994 5.113609 37 H 3.908458 4.700932 7.049417 3.819856 5.900684 38 H 5.137435 4.527599 6.320605 0.971575 2.519912 39 H 6.387579 4.477586 4.487982 2.324396 3.905703 40 H 6.925843 2.574771 2.601552 5.816207 4.980011 41 H 8.292878 5.180893 2.586985 4.748930 5.424793 42 H 5.645769 2.961079 5.841424 4.859879 2.124633 43 H 2.445003 6.781908 11.049839 6.068066 6.570670 44 H 7.934122 5.977121 6.585536 4.657651 3.120195 45 H 4.433387 8.663252 12.603471 6.945429 7.931038 46 H 4.880078 7.400428 10.050717 3.911960 6.109771 47 H 6.772714 10.812572 14.442370 8.405235 9.648410 48 H 7.094057 9.852391 12.296666 6.157985 8.238329 6 7 8 9 10 6 N 0.000000 7 N 5.178786 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584627 10.834672 12.915978 0.000000 10 C 3.194206 2.957282 4.400520 10.307640 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547396 2.418461 3.593634 10.365603 1.543370 13 C 4.628593 3.288601 4.147162 11.729975 1.526363 14 C 2.979505 5.373902 6.881712 10.002840 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524482 16 C 5.496475 4.074234 4.236195 12.846156 2.558862 17 C 5.429851 3.619111 4.531091 12.087799 2.539147 18 C 1.374995 6.038766 7.785610 6.845785 4.380054 19 C 6.819448 4.964584 4.700315 14.132030 3.846636 20 C 6.765005 4.586846 4.969394 13.434562 3.828263 21 C 6.053837 2.197193 1.319030 12.396225 3.519279 22 C 2.308006 6.442335 7.885297 7.758006 4.737199 23 C 7.341408 5.155260 5.028920 14.374546 4.311337 24 C 2.445362 6.791876 8.700605 5.379526 5.486822 25 C 6.483726 1.320611 1.351415 11.976913 4.057462 26 C 3.731033 7.945965 9.762481 4.820352 6.766369 27 C 2.813730 6.650168 8.743808 4.823101 5.550217 28 C 4.860383 8.826934 10.732086 3.501497 7.862264 29 C 4.194769 7.676660 9.811321 3.503990 6.839500 30 C 5.050894 8.710810 10.759155 2.586587 7.899090 31 C 6.443941 9.855414 11.928183 1.159075 9.216235 32 H 3.318408 4.922220 5.907714 10.900657 2.133957 33 H 2.977115 2.711329 4.198531 9.386387 2.147920 34 H 3.942461 3.294437 3.912066 10.968080 2.193712 35 H 2.716932 5.306389 7.078380 9.185672 2.804510 36 H 4.009533 5.447973 6.769335 10.941966 2.747256 37 H 3.226818 6.382289 7.832659 10.061117 3.485011 38 H 3.768410 2.024624 4.126311 9.647536 1.926691 39 H 5.185097 3.571821 4.909218 11.367035 2.702149 40 H 7.561203 5.763766 5.176216 14.982996 4.705574 41 H 7.497357 5.199546 5.614911 13.827610 4.698394 42 H 6.355818 3.221359 2.146397 12.959718 3.911462 43 H 3.346880 7.271252 8.608509 7.731107 5.745607 44 H 7.216739 2.096394 2.142592 12.218564 4.891955 45 H 4.091827 8.317168 9.969879 5.620911 7.052500 46 H 2.428335 5.933361 8.087964 5.642346 4.774990 47 H 5.825005 9.759144 11.597092 3.479686 8.836931 48 H 4.821952 7.846534 10.046355 3.484270 7.171928 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479010 17 C 3.530649 3.653557 1.392063 3.568374 4.867124 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872753 5.810380 20 C 4.704767 4.808446 2.431123 4.633136 6.120544 21 C 4.792447 2.524494 3.429984 5.995708 5.366315 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492466 24 C 4.914443 5.501127 6.979105 5.285148 3.571651 25 C 5.581809 3.461678 4.002652 6.489715 6.150486 26 C 6.144775 6.621385 8.269688 6.568705 4.715925 27 C 5.179959 5.774575 6.983519 5.293247 4.100222 28 C 7.328222 7.754262 9.364837 7.626026 5.958055 29 C 6.537152 7.042513 8.246539 6.554580 5.481920 30 C 7.501972 7.943338 9.359968 7.624941 6.283418 31 C 8.873259 9.269056 10.655291 8.922746 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997301 35 H 2.149651 4.146339 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745827 3.730919 39 H 3.703445 3.899323 2.122760 3.538916 4.878436 40 H 5.158420 5.039432 3.415549 5.669556 6.460480 41 H 5.578551 5.723183 3.413902 5.318312 6.969984 42 H 4.941078 2.860607 3.749435 6.231320 5.502952 43 H 4.934725 5.316921 7.124215 5.813529 3.485995 44 H 6.437027 4.441220 4.786197 7.210399 7.006833 45 H 6.334587 6.779757 8.538670 6.892013 4.845435 46 H 4.519083 5.192130 6.137564 4.513499 3.686332 47 H 8.268455 8.647568 10.346991 8.606362 6.854277 48 H 6.995148 7.489876 8.494164 6.867085 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400176 4.190248 6.804899 4.131269 4.812850 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705519 1.466535 9.215920 9.074606 25 C 4.521420 4.155544 7.319568 5.120147 4.788865 26 C 9.080989 9.059641 2.503940 10.442279 10.426598 27 C 8.057450 7.472837 2.471646 9.349174 8.840926 28 C 10.267252 10.042523 3.769098 11.619241 11.420359 29 C 9.370688 8.632005 3.747967 10.643831 9.987388 30 C 10.402821 9.856770 4.259227 11.716534 11.226891 31 C 11.743519 11.068663 5.686718 13.041321 12.426940 32 H 2.760639 3.813393 4.307388 3.973680 4.777570 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614090 4.235904 5.206717 35 H 4.580979 3.791791 4.031488 5.600572 4.956733 36 H 3.415818 2.923451 5.315202 4.191102 3.782415 37 H 4.580933 4.559245 4.307637 5.533362 5.510788 38 H 3.956532 2.865155 4.874900 5.005957 4.173288 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334766 4.694784 7.032581 4.001147 5.209408 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390804 4.671949 8.060207 5.861194 5.188250 45 H 9.207638 9.455112 2.734136 10.574125 10.798567 46 H 7.291296 6.512875 2.653293 8.536352 7.867809 47 H 11.198417 11.070652 4.643284 12.560335 12.448115 48 H 9.705394 8.710554 4.612886 10.921129 10.029292 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764671 8.792498 0.000000 24 C 7.847636 2.534264 9.728018 0.000000 25 C 2.083977 7.644016 5.216022 8.073944 0.000000 26 C 8.889414 3.026680 11.028800 1.398222 9.189542 27 C 8.047273 3.762479 9.668251 1.398191 7.930119 28 C 9.956583 4.405713 12.120124 2.416766 10.050999 29 C 9.210078 4.942931 10.891579 2.416757 8.909715 30 C 10.106831 5.207366 12.063342 2.792941 9.928049 31 C 11.354406 6.611673 13.326123 4.220453 11.030661 32 H 4.771388 4.225301 4.816036 5.677280 5.910958 33 H 3.243599 3.768915 6.091359 4.607967 3.877969 34 H 2.645234 4.380468 5.192244 5.889955 4.125361 35 H 6.308977 4.833279 5.727505 4.808718 6.486183 36 H 5.978654 5.788414 4.315968 6.336010 6.422927 37 H 6.866793 4.696289 5.918206 5.337374 7.509299 38 H 3.743992 5.582000 5.059066 5.562384 3.225335 39 H 4.678747 7.179796 3.365265 7.308236 4.239186 40 H 4.578300 8.487904 2.155553 9.943322 5.812647 41 H 5.648286 9.350621 2.135559 9.735985 5.304318 42 H 1.077201 6.800817 4.889303 8.190605 3.140515 43 H 7.491637 1.076197 9.758715 2.940266 8.427013 44 H 3.124390 8.493822 5.744404 8.685437 1.076893 45 H 9.011192 2.731426 11.279803 2.155349 9.531938 46 H 7.442325 4.017644 8.758559 2.137561 7.219944 47 H 10.805599 5.067551 13.111053 3.397110 10.958436 48 H 9.558779 5.880368 11.036000 3.397147 9.038783 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678148 4.915981 6.773049 6.146111 6.979684 34 H 6.899056 6.377825 8.126443 7.687745 8.479574 35 H 6.150579 4.565772 7.074602 5.743906 6.905398 36 H 7.639315 6.260907 8.677012 7.486580 8.615083 37 H 6.509495 5.482754 7.585329 6.720919 7.682286 38 H 6.873422 5.226595 7.725625 6.299100 7.480099 39 H 8.690668 6.897214 9.565422 7.963954 9.247122 40 H 11.112743 10.182982 12.338476 11.505073 12.523703 41 H 11.112527 9.370704 12.031884 10.437423 11.729572 42 H 9.166596 8.548542 10.314480 9.767841 10.593132 43 H 2.920531 4.305733 4.253360 5.305672 5.289061 44 H 9.803756 8.399743 10.562407 9.268782 10.321070 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294425 3.328528 0.000000 34 H 9.846624 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215744 4.674943 0.000000 36 H 9.883098 2.508917 4.709120 4.522772 1.771593 37 H 8.980798 2.482550 4.885741 4.825137 1.768737 38 H 8.647575 4.021465 2.527254 3.475707 3.438398 39 H 10.390669 4.256079 4.486580 4.652264 3.442165 40 H 13.875077 4.513952 6.118342 4.702634 6.487328 41 H 12.865164 5.744473 6.555641 6.209524 5.500871 42 H 11.887787 4.687314 3.638429 2.544112 6.700406 43 H 6.623418 5.160313 4.587262 5.141615 5.891200 44 H 11.334354 6.845356 4.764004 5.173197 7.096413 45 H 4.572043 6.840004 5.867602 6.891189 6.631528 46 H 4.589355 5.530706 4.446540 5.899162 3.688253 47 H 2.664815 8.941153 7.651605 8.952884 8.098470 48 H 2.666825 8.004647 6.646333 8.236592 5.947192 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783617 0.000000 39 H 3.023004 4.583687 2.405780 0.000000 40 H 5.021540 6.209503 5.975437 4.938088 0.000000 41 H 4.422087 6.188659 4.731790 2.497905 4.283760 42 H 6.214807 6.991698 4.554508 5.339784 4.212600 43 H 6.831467 5.670334 6.556960 8.231807 9.323957 44 H 7.098661 8.263757 3.744279 4.600382 6.581944 45 H 7.972293 6.748419 7.384646 9.197663 11.157187 46 H 5.406865 4.841039 4.341344 5.882813 9.420571 47 H 9.670480 8.509703 8.744800 10.619197 13.242986 48 H 7.709281 7.107754 6.403224 7.938085 11.838640 41 42 43 44 45 41 H 0.000000 42 H 6.130539 0.000000 43 H 10.389270 7.447207 0.000000 44 H 5.505684 4.152652 9.280206 0.000000 45 H 11.556813 9.167458 2.264019 10.224202 0.000000 46 H 8.351937 8.004983 4.767162 7.662234 4.279378 47 H 13.080876 11.118337 4.706562 11.477701 2.452031 48 H 10.373790 10.204366 6.322573 9.286082 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7340280106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941920550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2285 1664. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000003339 -0.000001873 2 9 0.000000107 -0.000003731 -0.000001508 3 9 0.000000416 -0.000000406 -0.000001916 4 8 -0.000000038 0.000001434 0.000000458 5 7 -0.000000868 -0.000002034 0.000002949 6 7 0.000000345 0.000000235 -0.000001071 7 7 -0.000000863 -0.000000152 0.000003789 8 7 -0.000001246 -0.000002484 0.000004660 9 7 -0.000000121 0.000005516 0.000002176 10 6 0.000000049 -0.000000350 -0.000000259 11 6 0.000000469 -0.000000716 -0.000002101 12 6 -0.000000485 -0.000001990 0.000001082 13 6 0.000000115 -0.000000417 -0.000000599 14 6 0.000000940 0.000001037 -0.000003417 15 6 0.000000478 -0.000001111 -0.000001886 16 6 0.000000231 -0.000002035 -0.000001327 17 6 0.000000214 0.000001316 -0.000000576 18 6 0.000000208 -0.000000515 -0.000000919 19 6 0.000000227 -0.000002113 -0.000001758 20 6 0.000000337 0.000001328 -0.000000962 21 6 -0.000001097 -0.000003106 0.000003046 22 6 0.000000133 -0.000002557 -0.000001392 23 6 0.000000397 -0.000000415 -0.000001368 24 6 0.000000033 0.000000712 -0.000000280 25 6 -0.000001511 -0.000000617 0.000004879 26 6 0.000000056 0.000000111 -0.000000140 27 6 0.000000150 0.000002609 0.000000285 28 6 -0.000000033 0.000001347 0.000000409 29 6 0.000000148 0.000003844 0.000000971 30 6 0.000000015 0.000003217 0.000000982 31 6 -0.000000294 0.000004477 0.000001779 32 1 0.000000573 -0.000001989 -0.000002795 33 1 -0.000000510 -0.000001668 0.000001660 34 1 -0.000000373 -0.000003377 0.000000538 35 1 0.000000873 0.000002312 -0.000002752 36 1 0.000001031 0.000001341 -0.000003697 37 1 0.000001264 0.000000749 -0.000004749 38 1 -0.000000307 0.000001508 0.000001792 39 1 0.000000231 0.000002626 -0.000000101 40 1 0.000000337 -0.000003441 -0.000002147 41 1 0.000000380 0.000002634 -0.000000792 42 1 -0.000000968 -0.000004577 0.000002539 43 1 0.000000056 -0.000003450 -0.000001184 44 1 -0.000001488 0.000000356 0.000005973 45 1 0.000000033 -0.000001359 -0.000000500 46 1 0.000000208 0.000003104 0.000000175 47 1 -0.000000120 0.000000820 0.000000608 48 1 0.000000045 0.000005317 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005973 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000047 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 8.64D-12 DEPred=-2.49D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.45713839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 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1.26298 -0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19255 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12870 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00003 -0.00003 1.85590 D64 -1.27465 -0.00000 0.00000 -0.00003 -0.00003 -1.27468 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.697035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597291 2.605474 2 9 0 -3.552199 -0.914125 1.745973 3 9 0 -6.931263 -0.946174 -1.482617 4 8 0 -0.781813 0.289204 -1.229405 5 7 0 -2.155354 1.985556 0.792063 6 7 0 1.555553 -1.055257 0.244774 7 7 0 -1.943826 2.720337 -0.320293 8 7 0 -3.759653 3.467956 0.783498 9 7 0 8.629824 0.828497 -1.738341 10 6 0 -1.498923 -0.196709 -0.124160 11 6 0 -0.868839 -1.561519 0.269903 12 6 0 -1.356884 0.807934 1.038813 13 6 0 -2.968062 -0.400391 -0.484618 14 6 0 -0.773299 -2.487924 -0.938994 15 6 0 0.484345 -1.383557 0.891246 16 6 0 -3.928509 -0.752169 0.455797 17 6 0 -3.410408 -0.241519 -1.794935 18 6 0 2.646546 -0.947020 1.074612 19 6 0 -5.262375 -0.941282 0.156293 20 6 0 -4.740092 -0.422338 -2.148886 21 6 0 -3.247979 2.435142 1.424844 22 6 0 2.385735 -1.203339 2.393205 23 6 0 -5.644067 -0.769092 -1.162324 24 6 0 3.940041 -0.573321 0.493282 25 6 0 -2.930802 3.596658 -0.276108 26 6 0 5.115882 -0.571013 1.249865 27 6 0 4.003020 -0.208082 -0.854892 28 6 0 6.321953 -0.210204 0.681435 29 6 0 5.204999 0.153554 -1.433438 30 6 0 6.373625 0.155399 -0.667391 31 6 0 7.618544 0.526979 -1.258912 32 1 0 -1.530328 -1.997879 1.019771 33 1 0 -0.309809 1.097461 1.110626 34 1 0 -1.677526 0.381417 1.984453 35 1 0 -0.088051 -2.064601 -1.668725 36 1 0 -1.750470 -2.615700 -1.401901 37 1 0 -0.401996 -3.464930 -0.634826 38 1 0 -1.000096 1.231898 -1.316802 39 1 0 -2.680046 0.024221 -2.544439 40 1 0 -5.973701 -1.208804 0.922000 41 1 0 -5.077573 -0.298302 -3.166832 42 1 0 -3.619674 1.987698 2.331485 43 1 0 3.059522 -1.180681 3.232072 44 1 0 -3.048012 4.353620 -1.033055 45 1 0 5.093722 -0.861291 2.290954 46 1 0 3.092521 -0.211997 -1.435532 47 1 0 7.227129 -0.212380 1.271184 48 1 0 5.247083 0.436174 -2.475416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534356 4.239801 6.277421 0.000000 5 N 4.946606 3.356973 6.048018 2.974989 0.000000 6 N 2.557928 5.325660 8.661514 3.073119 4.828757 7 N 5.862458 4.479468 6.298320 2.843795 1.349808 8 N 7.011557 4.491328 5.888882 4.798310 2.184345 9 N 9.333279 12.789796 15.664045 9.440803 11.138303 10 C 3.794053 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130227 6.340580 2.383417 3.809135 12 C 3.550764 2.878363 6.364606 2.396790 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825447 14 C 3.952970 4.172311 6.371267 2.792284 4.991859 15 C 1.745331 4.152663 7.798575 2.983027 4.281211 16 C 5.202570 1.353659 3.579332 3.718341 3.279069 17 C 6.194439 3.607011 3.604234 2.740620 3.636974 18 C 2.535220 6.235082 9.913316 4.311657 5.633656 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596521 21 C 5.788270 3.378352 5.783875 4.210946 1.340287 22 C 1.712068 5.980101 10.094284 5.038288 5.775308 23 C 7.453292 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603883 11.055697 5.099755 6.617473 25 C 6.978927 4.982178 6.172250 4.057854 2.082777 26 C 4.700953 8.689044 12.358839 6.455196 7.721172 27 C 4.959421 8.021492 10.977129 4.825161 6.741667 28 C 6.071266 9.956286 13.448885 7.373209 8.757758 29 C 6.274981 9.377479 12.186086 5.991824 7.904675 30 C 6.752639 10.270842 13.375280 7.178722 8.844374 31 C 8.176440 11.657256 14.625905 8.403773 10.092721 32 H 2.792565 2.406212 6.044677 3.293906 4.038597 33 H 3.253321 3.868234 7.398986 2.520280 2.072735 34 H 3.180013 2.291222 6.433103 3.337617 2.055085 35 H 4.377395 4.998408 6.936502 2.492931 5.170396 36 H 4.823354 4.006332 5.443753 3.067005 5.113606 37 H 3.908485 4.700914 7.049412 3.819857 5.900684 38 H 5.137395 4.527608 6.320620 0.971575 2.519907 39 H 6.387570 4.477587 4.487982 2.324396 3.905686 40 H 6.925844 2.574769 2.601554 5.816208 4.980020 41 H 8.292876 5.180893 2.586984 4.748931 5.424779 42 H 5.645760 2.961073 5.841370 4.859864 2.124632 43 H 2.445001 6.781917 11.049844 6.068047 6.570664 44 H 7.934084 5.977151 6.585557 4.657648 3.120196 45 H 4.433385 8.663241 12.603464 6.945393 7.930971 46 H 4.880085 7.400490 10.050745 3.912052 6.109959 47 H 6.772711 10.812575 14.442366 8.405218 9.648391 48 H 7.094061 9.852451 12.296692 6.158062 8.238511 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000079 2.252669 0.000000 9 N 7.584628 10.834759 12.916097 0.000000 10 C 3.194220 2.957290 4.400513 10.307675 0.000000 11 C 2.476815 4.454012 5.823763 9.998491 1.554026 12 C 3.547431 2.418461 3.593634 10.365681 1.543369 13 C 4.628602 3.288618 4.147149 11.730002 1.526363 14 C 2.979496 5.373910 6.881700 10.002816 2.537745 15 C 1.293521 4.919938 6.446729 8.840631 2.524482 16 C 5.496484 4.074259 4.236196 12.846186 2.558862 17 C 5.429857 3.619119 4.531059 12.087817 2.539147 18 C 1.374995 6.038773 7.785637 6.845786 4.380061 19 C 6.819455 4.964610 4.700313 14.132054 3.846636 20 C 6.765009 4.586858 4.969359 13.434575 3.828263 21 C 6.053873 2.197193 1.319030 12.396341 3.519269 22 C 2.308005 6.442313 7.885299 7.758008 4.737193 23 C 7.341413 5.155281 5.028899 14.374563 4.311336 24 C 2.445363 6.791905 8.700657 5.379527 5.486839 25 C 6.483750 1.320611 1.351415 11.977017 4.057462 26 C 3.731037 7.945933 9.762474 4.820352 6.766365 27 C 2.813727 6.650294 8.743951 4.823101 5.550268 28 C 4.860386 8.826926 10.732104 3.501497 7.862269 29 C 4.194767 7.676794 9.811476 3.503989 6.839552 30 C 5.050896 8.710877 10.759249 2.586587 7.899120 31 C 6.443942 9.855493 11.928292 1.159075 9.216268 32 H 3.318407 4.922227 5.907713 10.900655 2.133958 33 H 2.977158 2.711322 4.198533 9.386480 2.147921 34 H 3.942501 3.294437 3.912067 10.968161 2.193712 35 H 2.716926 5.306393 7.078365 9.185653 2.804508 36 H 4.009527 5.447986 6.769318 10.941946 2.747256 37 H 3.226797 6.382296 7.832651 10.061065 3.485010 38 H 3.768414 2.024625 4.126303 9.647580 1.926693 39 H 5.185102 3.571819 4.909178 11.367050 2.702150 40 H 7.561209 5.763796 5.176223 14.983022 4.705573 41 H 7.497360 5.199552 5.614867 13.827618 4.698394 42 H 6.355857 3.221359 2.146397 12.959840 3.911446 43 H 3.346879 7.271225 8.608512 7.731110 5.745599 44 H 7.216758 2.096394 2.142592 12.218665 4.891959 45 H 4.091835 8.317075 9.969807 5.620910 7.052476 46 H 2.428329 5.933559 8.088167 5.642345 4.775069 47 H 5.825009 9.759100 11.597073 3.479687 8.836924 48 H 4.821949 7.846727 10.046568 3.484270 7.171997 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861818 4.479012 17 C 3.530655 3.653551 1.392063 3.568376 4.867126 18 C 3.658291 4.371338 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872737 5.810384 20 C 4.704772 4.808440 2.431123 4.633134 6.120547 21 C 4.792442 2.524494 3.429963 5.995694 5.366324 22 C 3.902429 4.459461 6.131046 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169975 6.492469 24 C 4.914444 5.501171 6.979117 5.285138 3.571651 25 C 5.581811 3.461678 4.002657 6.489713 6.150487 26 C 6.144779 6.621385 8.269685 6.568721 4.715927 27 C 5.179958 5.774684 6.983557 5.293200 4.100221 28 C 7.328226 7.754280 9.364840 7.626034 5.958057 29 C 6.537152 7.042623 8.246578 6.554535 5.481920 30 C 7.501974 7.943406 9.359991 7.624923 6.283419 31 C 8.873261 9.269130 10.655316 8.922724 7.692212 32 H 1.090999 2.811234 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714526 1.085801 2.893616 4.194911 2.997319 35 H 2.149651 4.146343 3.530746 1.086864 2.710150 36 H 2.164139 4.222945 2.689151 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688826 3.745831 3.730905 39 H 3.703453 3.899315 2.122760 3.538928 4.878437 40 H 5.158415 5.039432 3.415549 5.669535 6.460483 41 H 5.578558 5.723175 3.413902 5.318315 6.969987 42 H 4.941069 2.860606 3.749401 6.231298 5.502965 43 H 4.934724 5.316918 7.124212 5.813535 3.485994 44 H 6.437031 4.441220 4.786208 7.210401 7.006831 45 H 6.334595 6.779711 8.538653 6.892056 4.845441 46 H 4.519080 5.192287 6.137621 4.513419 3.686330 47 H 8.268461 8.647561 10.346985 8.606383 6.854279 48 H 6.995145 7.490019 8.494217 6.867018 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739341 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400166 4.190212 6.804933 4.131253 4.812810 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870672 7.705525 1.466535 9.215933 9.074610 25 C 4.521438 4.155533 7.319581 5.120166 4.788857 26 C 9.080990 9.059635 2.503940 10.442280 10.426593 27 C 8.057487 7.472864 2.471646 9.349204 8.840946 28 C 10.267259 10.042521 3.769099 11.619247 11.420357 29 C 9.370727 8.632033 3.747968 10.643864 9.987410 30 C 10.402846 9.856784 4.259228 11.716555 11.226902 31 C 11.743546 11.068680 5.686719 13.041345 12.426952 32 H 2.760640 3.813406 4.307388 3.973685 4.777583 33 H 4.116421 4.455206 3.594612 5.440141 5.706278 34 H 2.947665 4.204128 4.614125 4.235899 5.206709 35 H 4.580960 3.791782 4.031489 5.600551 4.956720 36 H 3.415793 2.923458 5.315200 4.191077 3.782416 37 H 4.580920 4.559251 4.307627 5.533350 5.510792 38 H 3.956543 2.865165 4.874889 5.005971 4.173300 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401568 41 H 3.827503 2.159807 8.835875 3.389798 1.079580 42 H 3.334735 4.694736 7.032625 4.001106 5.209351 43 H 7.531527 8.246988 2.209022 8.875342 9.505986 44 H 5.390829 4.671947 8.060213 5.861223 5.188254 45 H 9.207625 9.455095 2.734138 10.574116 10.798554 46 H 7.291349 6.512919 2.653295 8.536395 7.867842 47 H 11.198415 11.070642 4.643283 12.560334 12.448106 48 H 9.705445 8.710595 4.612886 10.921171 10.029324 21 22 23 24 25 21 C 0.000000 22 C 6.776061 0.000000 23 C 4.764640 8.792501 0.000000 24 C 7.847693 2.534265 9.728025 0.000000 25 C 2.083976 7.644002 5.216029 8.073981 0.000000 26 C 8.889419 3.026676 11.028798 1.398222 9.189516 27 C 8.047411 3.762483 9.668274 1.398191 7.930254 28 C 9.956612 4.405711 12.120125 2.416767 10.050998 29 C 9.210226 4.942935 10.891603 2.416757 8.909862 30 C 10.106925 5.207368 12.063356 2.792942 9.928128 31 C 11.354512 6.611675 13.326139 4.220454 11.030754 32 H 4.771382 4.225301 4.816046 5.677279 5.910962 33 H 3.243604 3.768905 6.091356 4.608020 3.877966 34 H 2.645236 4.380481 5.192236 5.890006 4.125362 35 H 6.308963 4.833287 5.727486 4.808712 6.486175 36 H 5.978631 5.788418 4.315954 6.336003 6.422926 37 H 6.866783 4.696297 5.918201 5.337350 7.509298 38 H 3.743982 5.581970 5.059080 5.562389 3.225331 39 H 4.678707 7.179789 3.365266 7.308238 4.239164 40 H 4.578292 8.487911 2.155554 9.943335 5.812672 41 H 5.648241 9.350619 2.135559 9.735986 5.304303 42 H 1.077201 6.800843 4.889249 8.190672 3.140515 43 H 7.491650 1.076197 9.758718 2.940267 8.426996 44 H 3.124390 8.493800 5.744423 8.685467 1.076893 45 H 9.011137 2.731418 11.279793 2.155350 9.531846 46 H 7.442515 4.017652 8.758594 2.137561 7.220148 47 H 10.805594 5.067547 13.111048 3.397111 10.958396 48 H 9.558974 5.880373 11.036033 3.397147 9.038994 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110292 8.060309 7.484085 8.363946 33 H 5.678144 4.916116 6.773069 6.146246 6.979765 34 H 6.899068 6.377930 8.126471 7.687851 8.479646 35 H 6.150601 4.565725 7.074616 5.743862 6.905384 36 H 7.639332 6.260869 8.677022 7.486542 8.615069 37 H 6.509515 5.482668 7.585332 6.720833 7.682244 38 H 6.873388 5.226670 7.725608 6.299178 7.480130 39 H 8.690658 6.897238 9.565417 7.963981 9.247133 40 H 11.112746 10.183012 12.338483 11.505105 12.523724 41 H 11.112520 9.370719 12.031879 10.437439 11.729578 42 H 9.166616 8.548679 10.314524 9.767988 10.593234 43 H 2.920523 4.305741 4.253355 5.305679 5.289064 44 H 9.803718 8.399876 10.562396 9.268929 10.321144 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396889 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294513 3.328521 0.000000 34 H 9.846701 2.571639 1.773962 0.000000 35 H 8.140997 3.051660 4.215757 4.674948 0.000000 36 H 9.883081 2.508915 4.709125 4.522766 1.771593 37 H 8.980750 2.482551 4.885745 4.825140 1.768737 38 H 8.647613 4.021465 2.527247 3.475703 3.438399 39 H 10.390683 4.256094 4.486576 4.652257 3.442164 40 H 13.875101 4.513951 6.118342 4.702629 6.487304 41 H 12.865171 5.744489 6.555637 6.209514 5.500861 42 H 11.887901 4.687301 3.638437 2.544113 6.700386 43 H 6.623422 5.160311 4.587249 5.141627 5.891209 44 H 11.334443 6.845363 4.763999 5.173198 7.096408 45 H 4.572042 6.840013 5.867540 6.891158 6.631575 46 H 4.589354 5.530698 4.446734 5.899303 3.688164 47 H 2.664816 8.941156 7.651595 8.952889 8.098497 48 H 2.666825 8.004639 6.646507 8.236725 5.947123 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921009 4.783619 0.000000 39 H 3.023027 4.583700 2.405786 0.000000 40 H 5.021509 6.209485 5.975450 4.938089 0.000000 41 H 4.422096 6.188668 4.731801 2.497906 4.283761 42 H 6.214770 6.991681 4.554495 5.339736 4.212566 43 H 6.831471 5.670343 6.556927 8.231798 9.323965 44 H 7.098668 8.263758 3.744278 4.600367 6.581980 45 H 7.972332 6.748484 7.384576 9.197642 11.157179 46 H 5.406799 4.840903 4.341479 5.882856 9.420613 47 H 9.670502 8.509730 8.744761 10.619184 13.242987 48 H 7.709222 7.107635 6.403344 7.938125 11.838681 41 42 43 44 45 41 H 0.000000 42 H 6.130478 0.000000 43 H 10.389267 7.447237 0.000000 44 H 5.505679 4.152651 9.280181 0.000000 45 H 11.556800 9.167423 2.263996 10.224097 0.000000 46 H 8.351963 8.005163 4.767175 7.662440 4.279379 47 H 13.080866 11.118351 4.706552 11.477647 2.452028 48 H 10.373815 10.204554 6.322583 9.286301 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890155 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327049629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928690026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2306 1762. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000003687 -0.000002184 2 9 0.000000078 -0.000003723 -0.000001607 3 9 0.000000619 -0.000000390 -0.000001788 4 8 0.000000058 0.000001389 0.000000509 5 7 -0.000000867 -0.000001763 0.000002519 6 7 0.000000510 0.000000139 -0.000001362 7 7 -0.000000967 -0.000000626 0.000003641 8 7 -0.000001530 -0.000002856 0.000004476 9 7 -0.000000112 0.000005613 0.000002205 10 6 0.000000010 -0.000000341 -0.000000385 11 6 0.000000417 -0.000000656 -0.000002163 12 6 -0.000000373 -0.000001767 0.000001241 13 6 0.000000222 -0.000000345 -0.000000741 14 6 0.000000977 0.000000967 -0.000003445 15 6 0.000000141 -0.000000888 -0.000001378 16 6 -0.000000117 -0.000002138 -0.000001189 17 6 0.000000302 0.000001271 -0.000000482 18 6 0.000000024 -0.000000756 -0.000000946 19 6 0.000000687 -0.000002069 -0.000001490 20 6 0.000000253 0.000001302 -0.000000872 21 6 -0.000001016 -0.000002994 0.000003563 22 6 0.000000212 -0.000002207 -0.000001162 23 6 0.000000069 -0.000000405 -0.000001741 24 6 0.000000261 0.000000713 -0.000000142 25 6 -0.000001168 -0.000000318 0.000005269 26 6 -0.000000029 0.000000024 -0.000000041 27 6 0.000000117 0.000002693 0.000000152 28 6 0.000000054 0.000001311 0.000000607 29 6 -0.000000078 0.000003899 0.000000845 30 6 0.000000001 0.000003291 0.000000997 31 6 -0.000000122 0.000004350 0.000001651 32 1 0.000000573 -0.000001957 -0.000002847 33 1 -0.000000578 -0.000001664 0.000001674 34 1 -0.000000399 -0.000003414 0.000000431 35 1 0.000000881 0.000002314 -0.000002754 36 1 0.000001060 0.000001335 -0.000003680 37 1 0.000001269 0.000000746 -0.000004740 38 1 -0.000000457 0.000001513 0.000001757 39 1 0.000000229 0.000002621 -0.000000096 40 1 0.000000223 -0.000003425 -0.000002223 41 1 0.000000398 0.000002617 -0.000000828 42 1 -0.000000974 -0.000004478 0.000002551 43 1 0.000000033 -0.000003415 -0.000001196 44 1 -0.000001441 0.000000317 0.000005882 45 1 0.000000024 -0.000001422 -0.000000577 46 1 0.000000176 0.000003113 0.000000201 47 1 -0.000000076 0.000000800 0.000000590 48 1 0.000000073 0.000005365 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005882 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000063 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 9.09D-12 DEPred=-4.70D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.08650293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58776 0.41224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 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1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90306 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 -0.00000 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-3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 -0.00000 0.00000 -3.13536 D87 3.13944 0.00000 -0.00000 0.00000 -0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 D89 -3.03083 0.00000 0.00004 -0.00000 0.00003 -3.03080 D90 0.11115 0.00000 0.00004 -0.00000 0.00003 0.11118 D91 0.11725 0.00000 0.00004 -0.00000 0.00004 0.11729 D92 -3.02396 0.00000 0.00004 -0.00000 0.00004 -3.02392 D93 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 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-0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.178749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597311 2.605474 2 9 0 -3.552195 -0.914103 1.745979 3 9 0 -6.931268 -0.946170 -1.482600 4 8 0 -0.781813 0.289186 -1.229418 5 7 0 -2.155339 1.985557 0.792046 6 7 0 1.555549 -1.055260 0.244776 7 7 0 -1.943822 2.720325 -0.320321 8 7 0 -3.759629 3.467968 0.783487 9 7 0 8.629812 0.828537 -1.738327 10 6 0 -1.498921 -0.196716 -0.124167 11 6 0 -0.868842 -1.561526 0.269904 12 6 0 -1.356872 0.807935 1.038799 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487938 -0.938987 15 6 0 0.484342 -1.383565 0.891249 16 6 0 -3.928509 -0.752158 0.455803 17 6 0 -3.410410 -0.241535 -1.794936 18 6 0 2.646542 -0.947028 1.074614 19 6 0 -5.262376 -0.941267 0.156304 20 6 0 -4.740097 -0.422351 -2.148882 21 6 0 -3.247953 2.435158 1.424838 22 6 0 2.385733 -1.203352 2.393207 23 6 0 -5.644071 -0.769091 -1.162313 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930791 3.596654 -0.276131 26 6 0 5.115884 -0.571055 1.249858 27 6 0 4.003005 -0.208033 -0.854875 28 6 0 6.321953 -0.210235 0.681430 29 6 0 5.204983 0.153614 -1.433418 30 6 0 6.373616 0.155419 -0.667382 31 6 0 7.618532 0.527009 -1.258901 32 1 0 -1.530334 -1.997880 1.019773 33 1 0 -0.309796 1.097457 1.110604 34 1 0 -1.677511 0.381424 1.984443 35 1 0 -0.088051 -2.064623 -1.668719 36 1 0 -1.750473 -2.615713 -1.401896 37 1 0 -0.402005 -3.464944 -0.634812 38 1 0 -1.000099 1.231879 -1.316825 39 1 0 -2.680049 0.024194 -2.544445 40 1 0 -5.973702 -1.208779 0.922016 41 1 0 -5.077580 -0.298326 -3.166828 42 1 0 -3.619638 1.987728 2.331489 43 1 0 3.059520 -1.180694 3.232073 44 1 0 -3.048006 4.353607 -1.033086 45 1 0 5.093731 -0.861375 2.290936 46 1 0 3.092500 -0.211918 -1.435505 47 1 0 7.227135 -0.212444 1.271171 48 1 0 5.247059 0.436273 -2.475386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534367 4.239801 6.277420 0.000000 5 N 4.946619 3.356967 6.048020 2.974990 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828744 7 N 5.862475 4.479456 6.298310 2.843793 1.349808 8 N 7.011566 4.491322 5.888894 4.798316 2.184344 9 N 9.333278 12.789780 15.664041 9.440793 11.138266 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550776 2.878361 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172319 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279067 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913315 4.311660 5.633646 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788278 3.378350 5.783891 4.210952 1.340288 22 C 1.712068 5.980097 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055695 5.099754 6.617455 25 C 6.978942 4.982168 6.172247 4.057857 2.082776 26 C 4.700953 8.689040 12.358840 6.455204 7.721175 27 C 4.959419 8.021473 10.977123 4.825142 6.741617 28 C 6.071266 9.956280 13.448885 7.373212 8.757753 29 C 6.274980 9.377460 12.186080 5.991804 7.904622 30 C 6.752638 10.270828 13.375277 7.178714 8.844343 31 C 8.176439 11.657241 14.625902 8.403763 10.092686 32 H 2.792564 2.406215 6.044672 3.293906 4.038597 33 H 3.253340 3.868234 7.398988 2.520279 2.072735 34 H 3.180019 2.291222 6.433106 3.337617 2.055085 35 H 4.377389 4.998415 6.936512 2.492932 5.170397 36 H 4.823350 4.006344 5.443760 3.067000 5.113608 37 H 3.908473 4.700920 7.049414 3.819856 5.900684 38 H 5.137413 4.527604 6.320613 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645762 2.961080 5.841398 4.859872 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934100 5.977139 6.585548 4.657649 3.120195 45 H 4.433385 8.663244 12.603467 6.945409 7.930997 46 H 4.880082 7.400466 10.050736 3.912018 6.109886 47 H 6.772712 10.812573 14.442368 8.405226 9.648399 48 H 7.094059 9.852428 12.296684 6.158033 8.238441 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834728 12.916051 0.000000 10 C 3.194215 2.957286 4.400517 10.307662 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547417 2.418461 3.593634 10.365650 1.543370 13 C 4.628599 3.288609 4.147155 11.729993 1.526363 14 C 2.979499 5.373906 6.881706 10.002825 2.537746 15 C 1.293521 4.919938 6.446726 8.840630 2.524483 16 C 5.496480 4.074247 4.236197 12.846175 2.558862 17 C 5.429856 3.619114 4.531074 12.087812 2.539147 18 C 1.374995 6.038771 7.785626 6.845786 4.380059 19 C 6.819452 4.964598 4.700316 14.132045 3.846636 20 C 6.765008 4.586851 4.969375 13.434572 3.828263 21 C 6.053858 2.197193 1.319030 12.396295 3.519274 22 C 2.308005 6.442322 7.885297 7.758007 4.737196 23 C 7.341412 5.155271 5.028909 14.374558 4.311337 24 C 2.445362 6.791895 8.700636 5.379526 5.486833 25 C 6.483741 1.320611 1.351415 11.976978 4.057462 26 C 3.731036 7.945948 9.762476 4.820352 6.766367 27 C 2.813729 6.650247 8.743895 4.823101 5.550249 28 C 4.860385 8.826932 10.732097 3.501497 7.862268 29 C 4.194768 7.676744 9.811416 3.503989 6.839532 30 C 5.050895 8.710853 10.759212 2.586587 7.899109 31 C 6.443942 9.855465 11.928250 1.159075 9.216255 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977141 2.711325 4.198532 9.386443 2.147920 34 H 3.942484 3.294437 3.912067 10.968128 2.193712 35 H 2.716928 5.306391 7.078373 9.185660 2.804509 36 H 4.009529 5.447980 6.769326 10.941954 2.747256 37 H 3.226805 6.382292 7.832655 10.061086 3.485010 38 H 3.768414 2.024624 4.126307 9.647566 1.926692 39 H 5.185101 3.571818 4.909196 11.367046 2.702149 40 H 7.561206 5.763782 5.176222 14.983013 4.705574 41 H 7.497359 5.199548 5.614887 13.827618 4.698394 42 H 6.355841 3.221359 2.146397 12.959790 3.911455 43 H 3.346880 7.271236 8.608509 7.731108 5.745602 44 H 7.216752 2.096394 2.142592 12.218629 4.891957 45 H 4.091832 8.317114 9.969834 5.620910 7.052486 46 H 2.428331 5.933483 8.088088 5.642345 4.775039 47 H 5.825007 9.759120 11.597080 3.479686 8.836927 48 H 4.821950 7.846654 10.046485 3.484270 7.171971 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861825 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371327 5.852674 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914444 5.501153 6.979113 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621384 8.269687 6.568714 4.715926 27 C 5.179959 5.774641 6.983543 5.293219 4.100222 28 C 7.328225 7.754273 9.364839 7.626031 5.958056 29 C 6.537152 7.042580 8.246564 6.554552 5.481920 30 C 7.501973 7.943379 9.359983 7.624930 6.283419 31 C 8.873260 9.269101 10.655307 8.922732 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419913 2.688821 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318315 6.969986 42 H 4.941074 2.860607 3.749419 6.231310 5.502959 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334592 6.779729 8.538660 6.892038 4.845438 46 H 4.519082 5.192225 6.137600 4.513450 3.686331 47 H 8.268459 8.647563 10.346989 8.606375 6.854278 48 H 6.995146 7.489963 8.494197 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739341 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190230 6.804918 4.131263 4.812830 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705524 1.466535 9.215928 9.074610 25 C 4.521431 4.155538 7.319576 5.120158 4.788860 26 C 9.080989 9.059639 2.503940 10.442280 10.426596 27 C 8.057473 7.472856 2.471646 9.349193 8.840940 28 C 10.267257 10.042523 3.769099 11.619245 11.420360 29 C 9.370712 8.632024 3.747967 10.643852 9.987404 30 C 10.402837 9.856780 4.259227 11.716547 11.226899 31 C 11.743536 11.068675 5.686718 13.041336 12.426950 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204131 4.614110 4.235901 5.206713 35 H 4.580969 3.791788 4.031488 5.600560 4.956727 36 H 3.415804 2.923455 5.315200 4.191088 3.782416 37 H 4.580925 4.559249 4.307631 5.533354 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334753 4.694760 7.032606 4.001129 5.209380 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390818 4.671947 8.060211 5.861210 5.188252 45 H 9.207630 9.455103 2.734137 10.574118 10.798560 46 H 7.291329 6.512904 2.653294 8.536379 7.867831 47 H 11.198416 11.070647 4.643283 12.560335 12.448111 48 H 9.705426 8.710581 4.612886 10.921156 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847669 2.534264 9.728023 0.000000 25 C 2.083977 7.644007 5.216026 8.073968 0.000000 26 C 8.889415 3.026677 11.028800 1.398222 9.189527 27 C 8.047356 3.762481 9.668267 1.398191 7.930203 28 C 9.956599 4.405712 12.120125 2.416767 10.051000 29 C 9.210168 4.942933 10.891595 2.416757 8.909806 30 C 10.106887 5.207367 12.063352 2.792942 9.928099 31 C 11.354470 6.611674 13.326134 4.220453 11.030720 32 H 4.771385 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.607999 3.877967 34 H 2.645235 4.380474 5.192240 5.889985 4.125361 35 H 6.308970 4.833284 5.727496 4.808714 6.486180 36 H 5.978643 5.788416 4.315961 6.336006 6.422927 37 H 6.866788 4.696294 5.918203 5.337360 7.509299 38 H 3.743987 5.581984 5.059073 5.562390 3.225333 39 H 4.678726 7.179792 3.365266 7.308239 4.239173 40 H 4.578298 8.487907 2.155553 9.943330 5.812662 41 H 5.648263 9.350620 2.135559 9.735987 5.304309 42 H 1.077201 6.800829 4.889278 8.190643 3.140515 43 H 7.491642 1.076197 9.758716 2.940266 8.427002 44 H 3.124390 8.493809 5.744414 8.685457 1.076893 45 H 9.011156 2.731421 11.279797 2.155349 9.531883 46 H 7.442441 4.017649 8.758582 2.137561 7.220070 47 H 10.805595 5.067548 13.111050 3.397111 10.958413 48 H 9.558898 5.880371 11.036022 3.397147 9.038914 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678145 4.916062 6.773061 6.146192 6.979732 34 H 6.899062 6.377888 8.126459 7.687808 8.479617 35 H 6.150591 4.565743 7.074610 5.743879 6.905389 36 H 7.639325 6.260884 8.677018 7.486556 8.615074 37 H 6.509507 5.482702 7.585331 6.720867 7.682261 38 H 6.873404 5.226643 7.725618 6.299150 7.480121 39 H 8.690664 6.897231 9.565421 7.963973 9.247131 40 H 11.112744 10.183001 12.338480 11.505093 12.523716 41 H 11.112525 9.370715 12.031883 10.437435 11.729578 42 H 9.166605 8.548624 10.314503 9.767929 10.593192 43 H 2.920526 4.305738 4.253357 5.305676 5.289062 44 H 9.803735 8.399826 10.562403 9.268874 10.321118 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294478 3.328524 0.000000 34 H 9.846669 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215751 4.674946 0.000000 36 H 9.883087 2.508916 4.709123 4.522769 1.771593 37 H 8.980769 2.482550 4.885743 4.825138 1.768737 38 H 8.647601 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256087 4.486577 4.652260 3.442166 40 H 13.875092 4.513951 6.118342 4.702632 6.487315 41 H 12.865171 5.744482 6.555639 6.209518 5.500867 42 H 11.887854 4.687308 3.638433 2.544113 6.700397 43 H 6.623420 5.160312 4.587254 5.141620 5.891205 44 H 11.334411 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840009 5.867564 6.891169 6.631556 46 H 4.589354 5.530701 4.446657 5.899247 3.688199 47 H 2.664816 8.941155 7.651598 8.952886 8.098485 48 H 2.666825 8.004642 6.646438 8.236672 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023018 4.583696 2.405782 0.000000 40 H 5.021522 6.209492 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731795 2.497905 4.283761 42 H 6.214790 6.991691 4.554502 5.339759 4.212587 43 H 6.831470 5.670340 6.556942 8.231802 9.323961 44 H 7.098664 8.263757 3.744278 4.600372 6.581965 45 H 7.972316 6.748458 7.384607 9.197652 11.157181 46 H 5.406824 4.840956 4.341429 5.882842 9.420597 47 H 9.670493 8.509719 8.744780 10.619191 13.242986 48 H 7.709245 7.107682 6.403300 7.938113 11.838666 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389269 7.447221 0.000000 44 H 5.505680 4.152652 9.280191 0.000000 45 H 11.556806 9.167433 2.264005 10.224140 0.000000 46 H 8.351955 8.005092 4.767170 7.662361 4.279379 47 H 13.080872 11.118342 4.706556 11.477671 2.452029 48 H 10.373808 10.204479 6.322579 9.286218 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331137699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932778153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2394 765. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003354 -0.000002173 2 9 0.000000113 -0.000003732 -0.000001466 3 9 0.000000430 -0.000000409 -0.000001873 4 8 -0.000000041 0.000001505 0.000000502 5 7 -0.000000783 -0.000001760 0.000002404 6 7 0.000000190 0.000000194 -0.000001260 7 7 -0.000001107 -0.000000260 0.000003993 8 7 -0.000001583 -0.000002291 0.000004609 9 7 -0.000000153 0.000005520 0.000002196 10 6 0.000000025 -0.000000366 -0.000000250 11 6 0.000000547 -0.000000666 -0.000002109 12 6 -0.000000419 -0.000001888 0.000001213 13 6 0.000000149 -0.000000369 -0.000000858 14 6 0.000000951 0.000001043 -0.000003415 15 6 0.000000233 -0.000001139 -0.000001615 16 6 0.000000258 -0.000002030 -0.000001306 17 6 0.000000253 0.000001290 -0.000000455 18 6 0.000000283 -0.000000558 -0.000000802 19 6 0.000000261 -0.000002130 -0.000001657 20 6 0.000000373 0.000001322 -0.000000902 21 6 -0.000000903 -0.000003358 0.000003376 22 6 0.000000111 -0.000002532 -0.000001196 23 6 0.000000357 -0.000000377 -0.000001611 24 6 0.000000139 0.000000730 -0.000000263 25 6 -0.000001027 -0.000000811 0.000004799 26 6 0.000000144 0.000000105 -0.000000100 27 6 0.000000168 0.000002657 0.000000179 28 6 -0.000000012 0.000001377 0.000000330 29 6 0.000000224 0.000003862 0.000000977 30 6 0.000000039 0.000003234 0.000001007 31 6 -0.000000338 0.000004431 0.000001792 32 1 0.000000589 -0.000001973 -0.000002821 33 1 -0.000000605 -0.000001691 0.000001669 34 1 -0.000000376 -0.000003385 0.000000489 35 1 0.000000861 0.000002299 -0.000002748 36 1 0.000001056 0.000001334 -0.000003693 37 1 0.000001269 0.000000743 -0.000004755 38 1 -0.000000343 0.000001437 0.000001777 39 1 0.000000173 0.000002604 -0.000000054 40 1 0.000000268 -0.000003449 -0.000002140 41 1 0.000000391 0.000002625 -0.000000768 42 1 -0.000001052 -0.000004585 0.000002628 43 1 0.000000067 -0.000003434 -0.000001191 44 1 -0.000001522 0.000000383 0.000005956 45 1 0.000000012 -0.000001383 -0.000000509 46 1 0.000000145 0.000003097 0.000000165 47 1 -0.000000150 0.000000818 0.000000593 48 1 0.000000039 0.000005318 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000050 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -4.27D-11 DEPred=-2.18D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.16388665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.914239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597283 2.605474 2 9 0 -3.552202 -0.914139 1.745968 3 9 0 -6.931259 -0.946177 -1.482629 4 8 0 -0.781813 0.289215 -1.229398 5 7 0 -2.155362 1.985555 0.792074 6 7 0 1.555555 -1.055254 0.244772 7 7 0 -1.943832 2.720341 -0.320278 8 7 0 -3.759665 3.467952 0.783510 9 7 0 8.629831 0.828474 -1.738350 10 6 0 -1.498925 -0.196705 -0.124156 11 6 0 -0.868838 -1.561515 0.269902 12 6 0 -1.356891 0.807934 1.038821 13 6 0 -2.968062 -0.400388 -0.484619 14 6 0 -0.773295 -2.487915 -0.938998 15 6 0 0.484346 -1.383552 0.891246 16 6 0 -3.928510 -0.752176 0.455792 17 6 0 -3.410405 -0.241509 -1.794935 18 6 0 2.646548 -0.947016 1.074611 19 6 0 -5.262375 -0.941290 0.156284 20 6 0 -4.740089 -0.422329 -2.148890 21 6 0 -3.247991 2.435136 1.424854 22 6 0 2.385736 -1.203330 2.393205 23 6 0 -5.644064 -0.769094 -1.162332 24 6 0 3.940043 -0.573321 0.493280 25 6 0 -2.930810 3.596659 -0.276092 26 6 0 5.115881 -0.570987 1.249869 27 6 0 4.003028 -0.208113 -0.854903 28 6 0 6.321952 -0.210183 0.681437 29 6 0 5.205009 0.153517 -1.433450 30 6 0 6.373630 0.155388 -0.667397 31 6 0 7.618549 0.526961 -1.258920 32 1 0 -1.530325 -1.997879 1.019769 33 1 0 -0.309817 1.097463 1.110639 34 1 0 -1.677536 0.381411 1.984458 35 1 0 -0.088049 -2.064588 -1.668728 36 1 0 -1.750466 -2.615692 -1.401904 37 1 0 -0.401990 -3.464921 -0.634833 38 1 0 -1.000098 1.231909 -1.316791 39 1 0 -2.680043 0.024238 -2.544436 40 1 0 -5.973701 -1.208820 0.921988 41 1 0 -5.077568 -0.298288 -3.166836 42 1 0 -3.619688 1.987688 2.331492 43 1 0 3.059523 -1.180672 3.232071 44 1 0 -3.048019 4.353624 -1.033037 45 1 0 5.093716 -0.861238 2.290966 46 1 0 3.092532 -0.212047 -1.435547 47 1 0 7.227125 -0.212338 1.271192 48 1 0 5.247096 0.436112 -2.475435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710927 4.673638 0.000000 4 O 4.534350 4.239801 6.277421 0.000000 5 N 4.946601 3.356977 6.048018 2.974988 0.000000 6 N 2.557928 5.325663 8.661514 3.073120 4.828765 7 N 5.862450 4.479472 6.298321 2.843793 1.349808 8 N 7.011552 4.491334 5.888882 4.798309 2.184345 9 N 9.333279 12.789804 15.664045 9.440809 11.138325 10 C 3.794050 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130225 6.340581 2.383416 3.809135 12 C 3.550759 2.878364 6.364605 2.396790 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825447 14 C 3.952973 4.172306 6.371264 2.792285 4.991859 15 C 1.745331 4.152664 7.798576 2.983025 4.281212 16 C 5.202571 1.353659 3.579332 3.718341 3.279071 17 C 6.194439 3.607011 3.604234 2.740620 3.636972 18 C 2.535220 6.235086 9.913317 4.311656 5.633661 19 C 6.509655 2.335064 2.339067 4.848679 4.315574 20 C 7.344469 4.101569 2.349372 4.125495 4.596519 21 C 5.788267 3.378358 5.783875 4.210946 1.340288 22 C 1.712068 5.980105 10.094286 5.038284 5.775308 23 C 7.453293 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603889 11.055698 5.099756 6.617484 25 C 6.978920 4.982184 6.172251 4.057853 2.082776 26 C 4.700953 8.689046 12.358839 6.455191 7.721169 27 C 4.959422 8.021502 10.977132 4.825172 6.741697 28 C 6.071266 9.956289 13.448884 7.373206 8.757761 29 C 6.274982 9.377490 12.186088 5.991835 7.904706 30 C 6.752639 10.270850 13.375280 7.178726 8.844392 31 C 8.176440 11.657264 14.625906 8.403778 10.092741 32 H 2.792566 2.406209 6.044680 3.293906 4.038596 33 H 3.253312 3.868235 7.398986 2.520281 2.072734 34 H 3.180011 2.291223 6.433101 3.337617 2.055085 35 H 4.377397 4.998404 6.936498 2.492932 5.170396 36 H 4.823356 4.006325 5.443750 3.067008 5.113605 37 H 3.908489 4.700909 7.049411 3.819857 5.900684 38 H 5.137388 4.527610 6.320620 0.971575 2.519906 39 H 6.387569 4.477586 4.487982 2.324396 3.905682 40 H 6.925848 2.574770 2.601554 5.816208 4.980022 41 H 8.292877 5.180893 2.586984 4.748930 5.424776 42 H 5.645759 2.961080 5.841369 4.859865 2.124632 43 H 2.445001 6.781921 11.049847 6.068042 6.570663 44 H 7.934076 5.977156 6.585558 4.657646 3.120195 45 H 4.433384 8.663239 12.603462 6.945383 7.930955 46 H 4.880086 7.400504 10.050749 3.912072 6.110004 47 H 6.772711 10.812577 14.442364 8.405212 9.648386 48 H 7.094062 9.852465 12.296696 6.158078 8.238554 6 7 8 9 10 6 N 0.000000 7 N 5.178814 0.000000 8 N 7.000085 2.252669 0.000000 9 N 7.584628 10.834780 12.916123 0.000000 10 C 3.194223 2.957290 4.400513 10.307682 0.000000 11 C 2.476815 4.454011 5.823762 9.998491 1.554026 12 C 3.547439 2.418461 3.593634 10.365699 1.543369 13 C 4.628604 3.288617 4.147149 11.730007 1.526363 14 C 2.979492 5.373909 6.881699 10.002809 2.537745 15 C 1.293521 4.919937 6.446730 8.840631 2.524482 16 C 5.496486 4.074261 4.236199 12.846192 2.558862 17 C 5.429857 3.619117 4.531055 12.087819 2.539147 18 C 1.374995 6.038775 7.785643 6.845786 4.380063 19 C 6.819456 4.964613 4.700315 14.132059 3.846636 20 C 6.765009 4.586856 4.969355 13.434575 3.828263 21 C 6.053881 2.197193 1.319030 12.396365 3.519268 22 C 2.308005 6.442309 7.885299 7.758008 4.737192 23 C 7.341414 5.155281 5.028898 14.374565 4.311337 24 C 2.445363 6.791913 8.700668 5.379526 5.486842 25 C 6.483755 1.320611 1.351415 11.977040 4.057461 26 C 3.731039 7.945926 9.762470 4.820351 6.766364 27 C 2.813727 6.650324 8.743984 4.823100 5.550280 28 C 4.860387 8.826925 10.732106 3.501497 7.862269 29 C 4.194767 7.676826 9.811512 3.503989 6.839563 30 C 5.050896 8.710893 10.759269 2.586586 7.899126 31 C 6.443942 9.855512 11.928315 1.159075 9.216274 32 H 3.318406 4.922226 5.907713 10.900654 2.133958 33 H 2.977168 2.711321 4.198533 9.386501 2.147921 34 H 3.942511 3.294437 3.912067 10.968180 2.193712 35 H 2.716924 5.306392 7.078364 9.185646 2.804508 36 H 4.009525 5.447987 6.769316 10.941940 2.747256 37 H 3.226791 6.382295 7.832650 10.061052 3.485010 38 H 3.768416 2.024624 4.126301 9.647590 1.926693 39 H 5.185102 3.571814 4.909173 11.367050 2.702150 40 H 7.561211 5.763799 5.176227 14.983028 4.705573 41 H 7.497359 5.199549 5.614861 13.827616 4.698394 42 H 6.355867 3.221359 2.146398 12.959865 3.911447 43 H 3.346880 7.271221 8.608512 7.731111 5.745598 44 H 7.216762 2.096394 2.142592 12.218688 4.891958 45 H 4.091837 8.317054 9.969787 5.620909 7.052470 46 H 2.428327 5.933607 8.088214 5.642345 4.775087 47 H 5.825010 9.759090 11.597065 3.479686 8.836921 48 H 4.821947 7.846774 10.046617 3.484270 7.172013 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062879 0.000000 15 C 1.499615 2.866103 3.844312 2.480135 0.000000 16 C 3.170360 3.063836 1.389456 3.861814 4.479013 17 C 3.530656 3.653550 1.392063 3.568377 4.867126 18 C 3.658292 4.371344 5.852678 4.257266 2.213437 19 C 4.438553 4.369378 2.442786 4.872733 5.810384 20 C 4.704773 4.808439 2.431123 4.633134 6.120547 21 C 4.792442 2.524493 3.429963 5.995694 5.366326 22 C 3.902430 4.459461 6.131047 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169973 6.492469 24 C 4.914444 5.501181 6.979119 5.285135 3.571652 25 C 5.581810 3.461678 4.002657 6.489712 6.150486 26 C 6.144781 6.621384 8.269684 6.568725 4.715929 27 C 5.179957 5.774710 6.983564 5.293187 4.100221 28 C 7.328227 7.754284 9.364840 7.626035 5.958058 29 C 6.537151 7.042649 8.246585 6.554522 5.481920 30 C 7.501974 7.943422 9.359995 7.624917 6.283420 31 C 8.873261 9.269147 10.655320 8.922717 7.692212 32 H 1.090999 2.811233 2.623403 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155810 2.614243 34 H 2.714527 1.085801 2.893615 4.194911 2.997323 35 H 2.149651 4.146344 3.530744 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688827 3.745832 3.730903 39 H 3.703455 3.899314 2.122760 3.538931 4.878436 40 H 5.158415 5.039433 3.415549 5.669530 6.460484 41 H 5.578559 5.723174 3.413902 5.318316 6.969987 42 H 4.941070 2.860606 3.749401 6.231299 5.502969 43 H 4.934724 5.316917 7.124213 5.813536 3.485995 44 H 6.437030 4.441220 4.786208 7.210400 7.006830 45 H 6.334598 6.779700 8.538648 6.892066 4.845443 46 H 4.519079 5.192324 6.137633 4.513398 3.686329 47 H 8.268462 8.647559 10.346983 8.606388 6.854281 48 H 6.995144 7.490053 8.494228 6.867000 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606987 6.739340 0.000000 19 C 1.380096 2.779701 7.962061 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400168 4.190209 6.804940 4.131255 4.812807 22 C 6.620182 7.215322 1.368360 7.972833 8.486340 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870675 7.705525 1.466535 9.215935 9.074610 25 C 4.521441 4.155531 7.319584 5.120169 4.788855 26 C 9.080991 9.059632 2.503941 10.442281 10.426591 27 C 8.057495 7.472869 2.471647 9.349210 8.840949 28 C 10.267261 10.042519 3.769099 11.619249 11.420355 29 C 9.370735 8.632038 3.747968 10.643870 9.987413 30 C 10.402851 9.856785 4.259228 11.716559 11.226902 31 C 11.743552 11.068681 5.686719 13.041348 12.426952 32 H 2.760640 3.813409 4.307388 3.973686 4.777587 33 H 4.116421 4.455205 3.594619 5.440141 5.706278 34 H 2.947664 4.204126 4.614135 4.235898 5.206707 35 H 4.580956 3.791780 4.031488 5.600546 4.956717 36 H 3.415788 2.923460 5.315199 4.191071 3.782416 37 H 4.580917 4.559253 4.307624 5.533346 5.510793 38 H 3.956544 2.865165 4.874888 5.005972 4.173300 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625574 1.078824 3.401567 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334738 4.694734 7.032634 4.001108 5.209348 43 H 7.531530 8.246987 2.209022 8.875345 9.505986 44 H 5.390832 4.671944 8.060214 5.861226 5.188252 45 H 9.207623 9.455090 2.734138 10.574114 10.798550 46 H 7.291360 6.512927 2.653295 8.536404 7.867848 47 H 11.198415 11.070638 4.643284 12.560334 12.448103 48 H 9.705456 8.710602 4.612886 10.921179 10.029328 21 22 23 24 25 21 C 0.000000 22 C 6.776062 0.000000 23 C 4.764640 8.792502 0.000000 24 C 7.847705 2.534265 9.728027 0.000000 25 C 2.083977 7.643998 5.216030 8.073989 0.000000 26 C 8.889417 3.026676 11.028798 1.398222 9.189509 27 C 8.047442 3.762485 9.668278 1.398191 7.930285 28 C 9.956615 4.405711 12.120125 2.416767 10.050997 29 C 9.210260 4.942936 10.891607 2.416758 8.909897 30 C 10.106945 5.207369 12.063358 2.792943 9.928146 31 C 11.354535 6.611676 13.326140 4.220453 11.030775 32 H 4.771382 4.225301 4.816049 5.677279 5.910962 33 H 3.243603 3.768903 6.091356 4.608033 3.877965 34 H 2.645236 4.380486 5.192234 5.890019 4.125361 35 H 6.308962 4.833288 5.727482 4.808709 6.486174 36 H 5.978630 5.788418 4.315951 6.336000 6.422926 37 H 6.866783 4.696298 5.918200 5.337344 7.509297 38 H 3.743981 5.581964 5.059081 5.562392 3.225329 39 H 4.678703 7.179786 3.365266 7.308237 4.239158 40 H 4.578296 8.487915 2.155554 9.943339 5.812677 41 H 5.648237 9.350618 2.135559 9.735985 5.304299 42 H 1.077201 6.800847 4.889249 8.190686 3.140516 43 H 7.491651 1.076197 9.758720 2.940267 8.426993 44 H 3.124390 8.493796 5.744424 8.685473 1.076893 45 H 9.011121 2.731417 11.279791 2.155350 9.531824 46 H 7.442560 4.017654 8.758600 2.137561 7.220196 47 H 10.805590 5.067546 13.111046 3.397111 10.958385 48 H 9.559019 5.880375 11.036038 3.397147 9.039044 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419212 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801546 6.110291 8.060310 7.484084 8.363946 33 H 5.678143 4.916149 6.773073 6.146278 6.979784 34 H 6.899072 6.377955 8.126479 7.687877 8.479663 35 H 6.150605 4.565712 7.074617 5.743849 6.905378 36 H 7.639335 6.260858 8.677023 7.486531 8.615064 37 H 6.509520 5.482646 7.585333 6.720812 7.682234 38 H 6.873381 5.226688 7.725604 6.299197 7.480138 39 H 8.690654 6.897242 9.565413 7.963984 9.247133 40 H 11.112748 10.183019 12.338486 11.505112 12.523729 41 H 11.112517 9.370720 12.031876 10.437439 11.729576 42 H 9.166618 8.548711 10.314530 9.768021 10.593255 43 H 2.920522 4.305744 4.253355 5.305682 5.289065 44 H 9.803709 8.399907 10.562392 9.268964 10.321161 45 H 1.081027 3.393032 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389788 47 H 2.141596 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396889 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294533 3.328519 0.000000 34 H 9.846719 2.571637 1.773962 0.000000 35 H 8.140991 3.051660 4.215760 4.674949 0.000000 36 H 9.883075 2.508915 4.709126 4.522765 1.771593 37 H 8.980738 2.482551 4.885746 4.825140 1.768737 38 H 8.647623 4.021465 2.527248 3.475703 3.438399 39 H 10.390682 4.256097 4.486575 4.652255 3.442164 40 H 13.875106 4.513952 6.118342 4.702629 6.487299 41 H 12.865169 5.744493 6.555636 6.209512 5.500858 42 H 11.887925 4.687302 3.638437 2.544114 6.700387 43 H 6.623423 5.160312 4.587246 5.141631 5.891210 44 H 11.334463 6.845363 4.763999 5.173198 7.096406 45 H 4.572042 6.840016 5.867525 6.891152 6.631585 46 H 4.589353 5.530695 4.446781 5.899337 3.688140 47 H 2.664816 8.941158 7.651592 8.952891 8.098502 48 H 2.666825 8.004636 6.646548 8.236757 5.947104 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921012 4.783620 0.000000 39 H 3.023032 4.583704 2.405784 0.000000 40 H 5.021502 6.209481 5.975452 4.938089 0.000000 41 H 4.422098 6.188670 4.731801 2.497906 4.283761 42 H 6.214769 6.991682 4.554495 5.339733 4.212570 43 H 6.831472 5.670345 6.556921 8.231796 9.323970 44 H 7.098668 8.263758 3.744276 4.600361 6.581985 45 H 7.972342 6.748500 7.384561 9.197636 11.157179 46 H 5.406780 4.840869 4.341513 5.882864 9.420622 47 H 9.670506 8.509736 8.744753 10.619179 13.242988 48 H 7.709206 7.107605 6.403372 7.938131 11.838690 41 42 43 44 45 41 H 0.000000 42 H 6.130475 0.000000 43 H 10.389267 7.447242 0.000000 44 H 5.505675 4.152652 9.280175 0.000000 45 H 11.556796 9.167411 2.263992 10.224071 0.000000 46 H 8.351966 8.005206 4.767178 7.662489 4.279379 47 H 13.080862 11.118350 4.706551 11.477634 2.452028 48 H 10.373816 10.204597 6.322586 9.286353 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7323569420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6925209840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000003600 -0.000001990 2 9 0.000000068 -0.000003708 -0.000001591 3 9 0.000000615 -0.000000388 -0.000001805 4 8 0.000000102 0.000001318 0.000000493 5 7 -0.000000872 -0.000001951 0.000002806 6 7 0.000000751 0.000000222 -0.000001235 7 7 -0.000000860 -0.000000487 0.000003501 8 7 -0.000001218 -0.000002867 0.000004471 9 7 -0.000000051 0.000005624 0.000002160 10 6 0.000000052 -0.000000368 -0.000000439 11 6 0.000000411 -0.000000697 -0.000002218 12 6 -0.000000368 -0.000001875 0.000001160 13 6 0.000000250 -0.000000341 -0.000000628 14 6 0.000000957 0.000000978 -0.000003430 15 6 0.000000318 -0.000000964 -0.000001437 16 6 -0.000000163 -0.000002160 -0.000001132 17 6 0.000000251 0.000001285 -0.000000589 18 6 -0.000000048 -0.000000692 -0.000001036 19 6 0.000000613 -0.000002060 -0.000001569 20 6 0.000000194 0.000001290 -0.000000894 21 6 -0.000001217 -0.000002743 0.000003340 22 6 0.000000261 -0.000002265 -0.000001414 23 6 0.000000148 -0.000000408 -0.000001632 24 6 0.000000143 0.000000695 -0.000000160 25 6 -0.000001578 -0.000000275 0.000005341 26 6 -0.000000131 0.000000011 -0.000000109 27 6 0.000000102 0.000002665 0.000000301 28 6 0.000000028 0.000001267 0.000000652 29 6 -0.000000177 0.000003897 0.000000837 30 6 -0.000000027 0.000003263 0.000001002 31 6 -0.000000083 0.000004397 0.000001666 32 1 0.000000536 -0.000001978 -0.000002816 33 1 -0.000000473 -0.000001647 0.000001680 34 1 -0.000000423 -0.000003442 0.000000520 35 1 0.000000897 0.000002333 -0.000002758 36 1 0.000001028 0.000001335 -0.000003688 37 1 0.000001274 0.000000748 -0.000004732 38 1 -0.000000472 0.000001548 0.000001773 39 1 0.000000271 0.000002628 -0.000000137 40 1 0.000000266 -0.000003416 -0.000002227 41 1 0.000000413 0.000002616 -0.000000817 42 1 -0.000000921 -0.000004514 0.000002508 43 1 0.000000015 -0.000003425 -0.000001188 44 1 -0.000001421 0.000000270 0.000005930 45 1 0.000000038 -0.000001428 -0.000000580 46 1 0.000000224 0.000003135 0.000000217 47 1 -0.000000050 0.000000789 0.000000598 48 1 0.000000078 0.000005385 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000073 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 5.23D-11 DEPred=-1.91D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.47782412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35182 0.64818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 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D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.669652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597299 2.605474 2 9 0 -3.552198 -0.914117 1.745974 3 9 0 -6.931265 -0.946173 -1.482612 4 8 0 -0.781813 0.289197 -1.229410 5 7 0 -2.155349 1.985557 0.792057 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943828 2.720330 -0.320305 8 7 0 -3.759643 3.467963 0.783497 9 7 0 8.629819 0.828512 -1.738336 10 6 0 -1.498923 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269904 12 6 0 -1.356880 0.807934 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487929 -0.938991 15 6 0 0.484343 -1.383560 0.891248 16 6 0 -3.928509 -0.752165 0.455798 17 6 0 -3.410408 -0.241525 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262375 -0.941276 0.156296 20 6 0 -4.740094 -0.422343 -2.148886 21 6 0 -3.247966 2.435151 1.424846 22 6 0 2.385734 -1.203342 2.393206 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930800 3.596655 -0.276116 26 6 0 5.115883 -0.571030 1.249862 27 6 0 4.003014 -0.208063 -0.854885 28 6 0 6.321953 -0.210217 0.681432 29 6 0 5.204992 0.153577 -1.433430 30 6 0 6.373621 0.155406 -0.667388 31 6 0 7.618539 0.526990 -1.258908 32 1 0 -1.530331 -1.997879 1.019772 33 1 0 -0.309805 1.097460 1.110618 34 1 0 -1.677521 0.381419 1.984448 35 1 0 -0.088049 -2.064610 -1.668722 36 1 0 -1.750469 -2.615705 -1.401899 37 1 0 -0.401999 -3.464935 -0.634819 38 1 0 -1.000100 1.231890 -1.316813 39 1 0 -2.680046 0.024211 -2.544442 40 1 0 -5.973702 -1.208795 0.922004 41 1 0 -5.077575 -0.298312 -3.166832 42 1 0 -3.619655 1.987715 2.331494 43 1 0 3.059521 -1.180684 3.232073 44 1 0 -3.048013 4.353613 -1.033067 45 1 0 5.093725 -0.861324 2.290947 46 1 0 3.092512 -0.211966 -1.435521 47 1 0 7.227132 -0.212405 1.271178 48 1 0 5.247073 0.436212 -2.475405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946612 3.356971 6.048019 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862466 4.479461 6.298312 2.843793 1.349808 8 N 7.011560 4.491327 5.888891 4.798314 2.184344 9 N 9.333278 12.789789 15.664042 9.440798 11.138289 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550770 2.878363 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172314 6.371269 2.792284 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235079 9.913316 4.311658 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344470 4.101569 2.349372 4.125495 4.596523 21 C 5.788273 3.378355 5.783888 4.210951 1.340288 22 C 1.712068 5.980100 10.094284 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603880 11.055696 5.099754 6.617467 25 C 6.978933 4.982174 6.172248 4.057856 2.082776 26 C 4.700953 8.689043 12.358840 6.455199 7.721174 27 C 4.959420 8.021484 10.977126 4.825153 6.741647 28 C 6.071266 9.956284 13.448885 7.373210 8.757757 29 C 6.274981 9.377472 12.186082 5.991816 7.904654 30 C 6.752638 10.270837 13.375278 7.178719 8.844363 31 C 8.176439 11.657250 14.625903 8.403768 10.092708 32 H 2.792565 2.406212 6.044675 3.293906 4.038596 33 H 3.253329 3.868234 7.398987 2.520280 2.072735 34 H 3.180016 2.291222 6.433104 3.337617 2.055085 35 H 4.377392 4.998411 6.936507 2.492932 5.170397 36 H 4.823353 4.006337 5.443757 3.067003 5.113607 37 H 3.908479 4.700916 7.049413 3.819857 5.900684 38 H 5.137405 4.527606 6.320614 0.971575 2.519909 39 H 6.387572 4.477586 4.487982 2.324396 3.905689 40 H 6.925845 2.574770 2.601553 5.816208 4.980019 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645760 2.961084 5.841392 4.859871 2.124633 43 H 2.445002 6.781915 11.049844 6.068050 6.570664 44 H 7.934091 5.977144 6.585550 4.657648 3.120195 45 H 4.433385 8.663243 12.603465 6.945399 7.930982 46 H 4.880084 7.400480 10.050740 3.912038 6.109930 47 H 6.772712 10.812575 14.442367 8.405221 9.648395 48 H 7.094060 9.852442 12.296688 6.158050 8.238484 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584627 10.834749 12.916079 0.000000 10 C 3.194218 2.957287 4.400516 10.307669 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547426 2.418460 3.593634 10.365669 1.543370 13 C 4.628601 3.288611 4.147154 11.729998 1.526363 14 C 2.979496 5.373907 6.881705 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496483 4.074251 4.236199 12.846181 2.558862 17 C 5.429856 3.619113 4.531069 12.087814 2.539147 18 C 1.374995 6.038774 7.785633 6.845786 4.380060 19 C 6.819454 4.964602 4.700317 14.132050 3.846636 20 C 6.765009 4.586851 4.969370 13.434573 3.828263 21 C 6.053867 2.197193 1.319030 12.396321 3.519273 22 C 2.308005 6.442317 7.885297 7.758007 4.737194 23 C 7.341413 5.155273 5.028907 14.374560 4.311337 24 C 2.445363 6.791903 8.700649 5.379526 5.486837 25 C 6.483747 1.320611 1.351415 11.977003 4.057462 26 C 3.731037 7.945942 9.762475 4.820351 6.766366 27 C 2.813728 6.650277 8.743929 4.823100 5.550260 28 C 4.860385 8.826931 10.732101 3.501497 7.862268 29 C 4.194767 7.676777 9.811453 3.503989 6.839544 30 C 5.050895 8.710870 10.759235 2.586586 7.899115 31 C 6.443942 9.855484 11.928275 1.159075 9.216262 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977151 2.711324 4.198532 9.386466 2.147921 34 H 3.942494 3.294437 3.912067 10.968148 2.193712 35 H 2.716926 5.306392 7.078371 9.185653 2.804509 36 H 4.009527 5.447982 6.769324 10.941947 2.747256 37 H 3.226799 6.382293 7.832654 10.061072 3.485010 38 H 3.768416 2.024624 4.126305 9.647576 1.926692 39 H 5.185101 3.571815 4.909189 11.367047 2.702149 40 H 7.561208 5.763787 5.176225 14.983018 4.705574 41 H 7.497359 5.199546 5.614879 13.827616 4.698394 42 H 6.355851 3.221359 2.146397 12.959817 3.911454 43 H 3.346880 7.271231 8.608509 7.731109 5.745601 44 H 7.216756 2.096394 2.142592 12.218654 4.891957 45 H 4.091834 8.317093 9.969817 5.620909 7.052480 46 H 2.428329 5.933531 8.088136 5.642345 4.775057 47 H 5.825008 9.759111 11.597075 3.479686 8.836925 48 H 4.821949 7.846700 10.046536 3.484270 7.171986 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861821 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371334 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633136 6.120547 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774667 6.983551 5.293206 4.100222 28 C 7.328226 7.754277 9.364840 7.626031 5.958057 29 C 6.537152 7.042606 8.246572 6.554540 5.481920 30 C 7.501973 7.943396 9.359987 7.624924 6.283419 31 C 8.873260 9.269119 10.655312 8.922725 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730909 39 H 3.703452 3.899316 2.122760 3.538927 4.878437 40 H 5.158416 5.039433 3.415549 5.669539 6.460483 41 H 5.578557 5.723177 3.413903 5.318316 6.969986 42 H 4.941074 2.860607 3.749416 6.231308 5.502963 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006831 45 H 6.334594 6.779719 8.538656 6.892048 4.845440 46 H 4.519080 5.192262 6.137612 4.513430 3.686330 47 H 8.268460 8.647562 10.346987 8.606379 6.854279 48 H 6.995145 7.489997 8.494209 6.867026 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190224 6.804926 4.131262 4.812824 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215931 9.074610 25 C 4.521434 4.155535 7.319580 5.120161 4.788858 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472860 2.471646 9.349199 8.840943 28 C 10.267259 10.042521 3.769099 11.619246 11.420358 29 C 9.370721 8.632029 3.747967 10.643859 9.987407 30 C 10.402842 9.856782 4.259228 11.716552 11.226900 31 C 11.743542 11.068677 5.686718 13.041340 12.426950 32 H 2.760639 3.813404 4.307388 3.973683 4.777581 33 H 4.116421 4.455206 3.594608 5.440141 5.706279 34 H 2.947666 4.204129 4.614119 4.235900 5.206710 35 H 4.580964 3.791785 4.031487 5.600555 4.956724 36 H 3.415798 2.923458 5.315199 4.191082 3.782417 37 H 4.580922 4.559251 4.307628 5.533351 5.510792 38 H 3.956540 2.865160 4.874894 5.005966 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334752 4.694754 7.032616 4.001126 5.209373 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390822 4.671945 8.060213 5.861215 5.188250 45 H 9.207628 9.455098 2.734137 10.574117 10.798556 46 H 7.291340 6.512912 2.653294 8.536388 7.867837 47 H 11.198416 11.070644 4.643283 12.560335 12.448108 48 H 9.705437 8.710588 4.612886 10.921164 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764653 8.792501 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083977 7.644003 5.216027 8.073977 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189522 27 C 8.047389 3.762483 9.668271 1.398191 7.930235 28 C 9.956605 4.405711 12.120125 2.416767 10.051000 29 C 9.210203 4.942934 10.891599 2.416757 8.909842 30 C 10.106909 5.207368 12.063354 2.792942 9.928118 31 C 11.354494 6.611674 13.326136 4.220453 11.030742 32 H 4.771385 4.225302 4.816044 5.677279 5.910961 33 H 3.243602 3.768906 6.091357 4.608012 3.877967 34 H 2.645235 4.380478 5.192238 5.889998 4.125361 35 H 6.308969 4.833285 5.727491 4.808711 6.486178 36 H 5.978640 5.788417 4.315957 6.336003 6.422927 37 H 6.866788 4.696296 5.918202 5.337353 7.509299 38 H 3.743986 5.581977 5.059075 5.562392 3.225332 39 H 4.678719 7.179790 3.365265 7.308238 4.239168 40 H 4.578300 8.487911 2.155553 9.943333 5.812667 41 H 5.648256 9.350619 2.135559 9.735986 5.304305 42 H 1.077201 6.800834 4.889272 8.190659 3.140515 43 H 7.491644 1.076197 9.758718 2.940267 8.426998 44 H 3.124390 8.493804 5.744416 8.685464 1.076893 45 H 9.011143 2.731419 11.279795 2.155350 9.531862 46 H 7.442486 4.017650 8.758588 2.137561 7.220118 47 H 10.805593 5.067547 13.111049 3.397110 10.958404 48 H 9.558944 5.880372 11.036028 3.397147 9.038964 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801544 6.110293 8.060308 7.484086 8.363946 33 H 5.678145 4.916095 6.773066 6.146225 6.979753 34 H 6.899066 6.377913 8.126467 7.687834 8.479635 35 H 6.150595 4.565730 7.074612 5.743867 6.905384 36 H 7.639328 6.260873 8.677019 7.486546 8.615069 37 H 6.509511 5.482680 7.585331 6.720845 7.682250 38 H 6.873397 5.226661 7.725614 6.299169 7.480129 39 H 8.690660 6.897235 9.565418 7.963976 9.247131 40 H 11.112746 10.183008 12.338483 11.505100 12.523721 41 H 11.112522 9.370716 12.031880 10.437436 11.729576 42 H 9.166609 8.548656 10.314513 9.767964 10.593215 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803727 8.399858 10.562401 9.268910 10.321136 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294499 3.328522 0.000000 34 H 9.846689 2.571639 1.773962 0.000000 35 H 8.140997 3.051660 4.215755 4.674947 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256091 4.486577 4.652258 3.442166 40 H 13.875097 4.513951 6.118342 4.702631 6.487310 41 H 12.865170 5.744486 6.555638 6.209516 5.500864 42 H 11.887880 4.687308 3.638434 2.544113 6.700396 43 H 6.623421 5.160312 4.587250 5.141624 5.891206 44 H 11.334433 6.845360 4.764001 5.173198 7.096409 45 H 4.572042 6.840012 5.867551 6.891163 6.631566 46 H 4.589353 5.530698 4.446704 5.899281 3.688176 47 H 2.664815 8.941156 7.651597 8.952889 8.098490 48 H 2.666825 8.004640 6.646480 8.236704 5.947132 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023024 4.583699 2.405781 0.000000 40 H 5.021515 6.209488 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731796 2.497905 4.283761 42 H 6.214785 6.991689 4.554501 5.339753 4.212585 43 H 6.831471 5.670342 6.556935 8.231800 9.323965 44 H 7.098665 8.263757 3.744277 4.600367 6.581971 45 H 7.972325 6.748473 7.384591 9.197646 11.157181 46 H 5.406807 4.840923 4.341461 5.882849 9.420606 47 H 9.670497 8.509724 8.744771 10.619186 13.242987 48 H 7.709229 7.107652 6.403328 7.938119 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389268 7.447226 0.000000 44 H 5.505677 4.152652 9.280185 0.000000 45 H 11.556802 9.167424 2.264000 10.224116 0.000000 46 H 8.351958 8.005135 4.767173 7.662410 4.279379 47 H 13.080868 11.118344 4.706554 11.477659 2.452029 48 H 10.373811 10.204523 6.322582 9.286270 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327901022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929541481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2399 755. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003389 -0.000002025 2 9 0.000000110 -0.000003717 -0.000001475 3 9 0.000000478 -0.000000402 -0.000001867 4 8 0.000000016 0.000001409 0.000000489 5 7 -0.000000879 -0.000001878 0.000002720 6 7 0.000000333 0.000000213 -0.000001232 7 7 -0.000000956 -0.000000268 0.000003756 8 7 -0.000001362 -0.000002483 0.000004653 9 7 -0.000000208 0.000005511 0.000002223 10 6 0.000000045 -0.000000386 -0.000000244 11 6 0.000000477 -0.000000679 -0.000002184 12 6 -0.000000406 -0.000001961 0.000001176 13 6 0.000000189 -0.000000370 -0.000000728 14 6 0.000000957 0.000001062 -0.000003411 15 6 0.000000373 -0.000001086 -0.000001666 16 6 0.000000106 -0.000002062 -0.000001307 17 6 0.000000233 0.000001292 -0.000000522 18 6 0.000000126 -0.000000573 -0.000000937 19 6 0.000000305 -0.000002104 -0.000001714 20 6 0.000000282 0.000001302 -0.000000898 21 6 -0.000001053 -0.000003135 0.000003270 22 6 0.000000143 -0.000002509 -0.000001222 23 6 0.000000363 -0.000000393 -0.000001503 24 6 0.000000162 0.000000729 -0.000000235 25 6 -0.000001321 -0.000000643 0.000004916 26 6 0.000000005 0.000000066 -0.000000097 27 6 0.000000077 0.000002625 0.000000285 28 6 -0.000000035 0.000001299 0.000000561 29 6 0.000000004 0.000003873 0.000000859 30 6 -0.000000052 0.000003213 0.000001048 31 6 0.000000072 0.000004546 0.000001599 32 1 0.000000563 -0.000001986 -0.000002798 33 1 -0.000000545 -0.000001667 0.000001670 34 1 -0.000000382 -0.000003384 0.000000497 35 1 0.000000867 0.000002304 -0.000002745 36 1 0.000001037 0.000001335 -0.000003695 37 1 0.000001273 0.000000739 -0.000004746 38 1 -0.000000374 0.000001512 0.000001768 39 1 0.000000220 0.000002612 -0.000000100 40 1 0.000000300 -0.000003434 -0.000002169 41 1 0.000000400 0.000002624 -0.000000789 42 1 -0.000000980 -0.000004568 0.000002543 43 1 0.000000047 -0.000003437 -0.000001191 44 1 -0.000001491 0.000000356 0.000005946 45 1 0.000000032 -0.000001392 -0.000000540 46 1 0.000000176 0.000003117 0.000000175 47 1 -0.000000071 0.000000809 0.000000605 48 1 0.000000065 0.000005358 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000017 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.50D-11 DEPred=-3.67D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.01787717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 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D12 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D13 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 D14 -2.24869 0.00000 0.00000 0.00000 0.00000 -2.24869 D15 -0.17876 0.00000 0.00000 0.00000 0.00000 -0.17876 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02247 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 -0.00000 0.00000 -0.00000 -0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.90425 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0.00000 0.00000 -3.03221 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11198 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94646 0.00000 0.00000 0.00000 0.00000 -1.94646 D52 -0.92811 0.00000 0.00000 0.00000 0.00000 -0.92811 D53 2.21608 0.00000 0.00000 0.00000 0.00000 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06609 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02094 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 D64 -1.27468 -0.00000 0.00000 -0.00000 -0.00000 -1.27468 D65 -2.26969 -0.00000 0.00000 -0.00000 -0.00000 -2.26970 D66 0.88291 -0.00000 0.00000 -0.00000 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0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03082 -0.00000 0.00000 -0.00000 -0.00000 -3.03082 D90 0.11116 -0.00000 0.00000 -0.00000 -0.00000 0.11116 D91 0.11726 -0.00000 0.00000 -0.00000 -0.00000 0.11726 D92 -3.02394 -0.00000 0.00000 -0.00000 -0.00000 -3.02394 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.988322D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597298 2.605474 2 9 0 -3.552199 -0.914118 1.745974 3 9 0 -6.931264 -0.946173 -1.482614 4 8 0 -0.781813 0.289199 -1.229410 5 7 0 -2.155350 1.985556 0.792058 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943830 2.720330 -0.320303 8 7 0 -3.759644 3.467962 0.783501 9 7 0 8.629820 0.828508 -1.738337 10 6 0 -1.498923 -0.196711 -0.124163 11 6 0 -0.868840 -1.561521 0.269903 12 6 0 -1.356880 0.807935 1.038808 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487928 -0.938992 15 6 0 0.484344 -1.383559 0.891248 16 6 0 -3.928509 -0.752165 0.455798 17 6 0 -3.410408 -0.241525 -1.794936 18 6 0 2.646544 -0.947022 1.074613 19 6 0 -5.262375 -0.941277 0.156294 20 6 0 -4.740093 -0.422343 -2.148886 21 6 0 -3.247967 2.435150 1.424848 22 6 0 2.385734 -1.203341 2.393206 23 6 0 -5.644068 -0.769092 -1.162323 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930802 3.596655 -0.276113 26 6 0 5.115883 -0.571026 1.249863 27 6 0 4.003015 -0.208066 -0.854887 28 6 0 6.321953 -0.210214 0.681433 29 6 0 5.204994 0.153572 -1.433432 30 6 0 6.373622 0.155405 -0.667388 31 6 0 7.618540 0.526987 -1.258909 32 1 0 -1.530330 -1.997879 1.019771 33 1 0 -0.309805 1.097460 1.110619 34 1 0 -1.677521 0.381418 1.984449 35 1 0 -0.088049 -2.064608 -1.668722 36 1 0 -1.750469 -2.615704 -1.401900 37 1 0 -0.401998 -3.464934 -0.634821 38 1 0 -1.000101 1.231892 -1.316812 39 1 0 -2.680046 0.024212 -2.544442 40 1 0 -5.973702 -1.208796 0.922003 41 1 0 -5.077574 -0.298311 -3.166833 42 1 0 -3.619655 1.987714 2.331496 43 1 0 3.059521 -1.180682 3.232073 44 1 0 -3.048017 4.353613 -1.033064 45 1 0 5.093725 -0.861318 2.290949 46 1 0 3.092514 -0.211972 -1.435523 47 1 0 7.227131 -0.212401 1.271180 48 1 0 5.247075 0.436204 -2.475407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946610 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073119 4.828754 7 N 5.862465 4.479460 6.298310 2.843793 1.349808 8 N 7.011559 4.491326 5.888891 4.798315 2.184344 9 N 9.333278 12.789791 15.664043 9.440800 11.138293 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550768 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172314 6.371269 2.792284 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279068 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235080 9.913316 4.311658 5.633653 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596523 21 C 5.788271 3.378354 5.783888 4.210952 1.340288 22 C 1.712068 5.980100 10.094284 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603881 11.055696 5.099755 6.617468 25 C 6.978932 4.982172 6.172247 4.057857 2.082776 26 C 4.700953 8.689043 12.358839 6.455199 7.721174 27 C 4.959420 8.021486 10.977126 4.825155 6.741652 28 C 6.071266 9.956285 13.448885 7.373210 8.757758 29 C 6.274981 9.377473 12.186083 5.991817 7.904659 30 C 6.752639 10.270838 13.375278 7.178720 8.844366 31 C 8.176439 11.657251 14.625903 8.403770 10.092711 32 H 2.792565 2.406213 6.044675 3.293906 4.038596 33 H 3.253328 3.868234 7.398987 2.520280 2.072735 34 H 3.180015 2.291222 6.433105 3.337617 2.055085 35 H 4.377392 4.998411 6.936507 2.492932 5.170397 36 H 4.823353 4.006337 5.443757 3.067003 5.113607 37 H 3.908480 4.700916 7.049413 3.819857 5.900684 38 H 5.137404 4.527606 6.320614 0.971575 2.519909 39 H 6.387572 4.477586 4.487982 2.324396 3.905690 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645758 2.961083 5.841394 4.859872 2.124633 43 H 2.445002 6.781916 11.049844 6.068049 6.570663 44 H 7.934090 5.977143 6.585548 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945398 7.930980 46 H 4.880084 7.400482 10.050741 3.912040 6.109936 47 H 6.772712 10.812576 14.442367 8.405221 9.648395 48 H 7.094060 9.852444 12.296689 6.158052 8.238490 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834754 12.916084 0.000000 10 C 3.194219 2.957286 4.400516 10.307671 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547427 2.418461 3.593634 10.365672 1.543370 13 C 4.628601 3.288610 4.147154 11.729999 1.526363 14 C 2.979496 5.373907 6.881705 10.002817 2.537746 15 C 1.293521 4.919938 6.446728 8.840631 2.524483 16 C 5.496483 4.074250 4.236199 12.846183 2.558862 17 C 5.429856 3.619113 4.531070 12.087815 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964600 4.700316 14.132051 3.846636 20 C 6.765009 4.586850 4.969371 13.434573 3.828263 21 C 6.053868 2.197193 1.319030 12.396325 3.519274 22 C 2.308005 6.442317 7.885296 7.758007 4.737194 23 C 7.341413 5.155271 5.028907 14.374561 4.311337 24 C 2.445363 6.791905 8.700651 5.379526 5.486837 25 C 6.483749 1.320611 1.351415 11.977009 4.057462 26 C 3.731037 7.945942 9.762474 4.820352 6.766366 27 C 2.813728 6.650282 8.743934 4.823101 5.550262 28 C 4.860386 8.826933 10.732102 3.501497 7.862269 29 C 4.194767 7.676782 9.811458 3.503989 6.839545 30 C 5.050895 8.710874 10.759238 2.586587 7.899116 31 C 6.443942 9.855489 11.928280 1.159075 9.216264 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977153 2.711325 4.198532 9.386469 2.147921 34 H 3.942495 3.294437 3.912067 10.968150 2.193712 35 H 2.716925 5.306392 7.078372 9.185652 2.804509 36 H 4.009527 5.447981 6.769324 10.941946 2.747256 37 H 3.226798 6.382293 7.832654 10.061070 3.485010 38 H 3.768417 2.024624 4.126306 9.647579 1.926692 39 H 5.185101 3.571815 4.909191 11.367048 2.702149 40 H 7.561209 5.763785 5.176224 14.983020 4.705574 41 H 7.497359 5.199546 5.614881 13.827616 4.698394 42 H 6.355852 3.221359 2.146397 12.959821 3.911455 43 H 3.346880 7.271230 8.608508 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218660 4.891957 45 H 4.091834 8.317092 9.969815 5.620910 7.052479 46 H 2.428329 5.933538 8.088143 5.642345 4.775059 47 H 5.825009 9.759112 11.597075 3.479686 8.836925 48 H 4.821949 7.846708 10.046543 3.484270 7.171989 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861821 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371334 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429973 5.995701 5.366323 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492469 24 C 4.914444 5.501165 6.979116 5.285138 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774670 6.983552 5.293205 4.100221 28 C 7.328226 7.754278 9.364840 7.626032 5.958057 29 C 6.537152 7.042610 8.246573 6.554539 5.481920 30 C 7.501973 7.943398 9.359988 7.624923 6.283419 31 C 8.873261 9.269121 10.655313 8.922725 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146343 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730909 39 H 3.703452 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669539 6.460483 41 H 5.578557 5.723177 3.413903 5.318315 6.969986 42 H 4.941074 2.860607 3.749417 6.231309 5.502963 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334594 6.779717 8.538655 6.892049 4.845440 46 H 4.519080 5.192266 6.137613 4.513427 3.686330 47 H 8.268460 8.647562 10.346987 8.606379 6.854279 48 H 6.995145 7.490001 8.494210 6.867024 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190226 6.804926 4.131262 4.812825 22 C 6.620180 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215931 9.074610 25 C 4.521433 4.155535 7.319581 5.120160 4.788858 26 C 9.080990 9.059636 2.503940 10.442281 10.426594 27 C 8.057482 7.472861 2.471647 9.349200 8.840944 28 C 10.267259 10.042521 3.769099 11.619247 11.420358 29 C 9.370722 8.632030 3.747968 10.643860 9.987407 30 C 10.402843 9.856782 4.259228 11.716552 11.226900 31 C 11.743543 11.068678 5.686719 13.041341 12.426951 32 H 2.760640 3.813404 4.307388 3.973683 4.777581 33 H 4.116421 4.455206 3.594608 5.440141 5.706279 34 H 2.947666 4.204129 4.614120 4.235900 5.206711 35 H 4.580964 3.791785 4.031487 5.600555 4.956723 36 H 3.415798 2.923457 5.315199 4.191082 3.782416 37 H 4.580922 4.559251 4.307627 5.533352 5.510792 38 H 3.956540 2.865160 4.874895 5.005966 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694756 7.032616 4.001127 5.209374 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390821 4.671945 8.060215 5.861213 5.188250 45 H 9.207627 9.455097 2.734138 10.574117 10.798556 46 H 7.291342 6.512913 2.653294 8.536389 7.867838 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705439 8.710589 4.612886 10.921166 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764653 8.792501 0.000000 24 C 7.847684 2.534265 9.728025 0.000000 25 C 2.083977 7.644003 5.216026 8.073979 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189522 27 C 8.047393 3.762483 9.668271 1.398191 7.930240 28 C 9.956606 4.405711 12.120125 2.416767 10.051002 29 C 9.210207 4.942934 10.891600 2.416757 8.909848 30 C 10.106912 5.207368 12.063355 2.792942 9.928122 31 C 11.354498 6.611675 13.326137 4.220453 11.030747 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768905 6.091357 4.608014 3.877967 34 H 2.645235 4.380478 5.192238 5.889999 4.125361 35 H 6.308969 4.833285 5.727491 4.808711 6.486179 36 H 5.978640 5.788417 4.315957 6.336003 6.422927 37 H 6.866788 4.696296 5.918202 5.337352 7.509299 38 H 3.743987 5.581977 5.059075 5.562393 3.225332 39 H 4.678721 7.179790 3.365265 7.308238 4.239168 40 H 4.578299 8.487911 2.155553 9.943334 5.812665 41 H 5.648257 9.350619 2.135559 9.735986 5.304305 42 H 1.077201 6.800833 4.889274 8.190659 3.140515 43 H 7.491642 1.076197 9.758718 2.940267 8.426998 44 H 3.124390 8.493804 5.744414 8.685467 1.076893 45 H 9.011141 2.731419 11.279795 2.155350 9.531861 46 H 7.442492 4.017651 8.758589 2.137561 7.220125 47 H 10.805592 5.067547 13.111049 3.397111 10.958405 48 H 9.558950 5.880373 11.036029 3.397147 9.038973 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678145 4.916099 6.773067 6.146229 6.979755 34 H 6.899066 6.377916 8.126468 7.687837 8.479636 35 H 6.150596 4.565729 7.074612 5.743865 6.905383 36 H 7.639328 6.260872 8.677019 7.486545 8.615068 37 H 6.509511 5.482678 7.585331 6.720843 7.682248 38 H 6.873397 5.226664 7.725615 6.299172 7.480131 39 H 8.690659 6.897235 9.565417 7.963977 9.247132 40 H 11.112746 10.183009 12.338483 11.505101 12.523722 41 H 11.112521 9.370717 12.031880 10.437436 11.729577 42 H 9.166608 8.548660 10.314513 9.767967 10.593217 43 H 2.920525 4.305740 4.253356 5.305679 5.289064 44 H 9.803728 8.399864 10.562403 9.268917 10.321141 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294502 3.328522 0.000000 34 H 9.846691 2.571638 1.773962 0.000000 35 H 8.140997 3.051660 4.215755 4.674947 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980754 2.482551 4.885744 4.825138 1.768737 38 H 8.647613 4.021465 2.527251 3.475705 3.438399 39 H 10.390681 4.256091 4.486577 4.652258 3.442165 40 H 13.875098 4.513952 6.118342 4.702631 6.487309 41 H 12.865170 5.744486 6.555638 6.209516 5.500863 42 H 11.887883 4.687307 3.638433 2.544113 6.700396 43 H 6.623421 5.160312 4.587250 5.141623 5.891207 44 H 11.334439 6.845360 4.764001 5.173198 7.096410 45 H 4.572042 6.840012 5.867549 6.891162 6.631567 46 H 4.589354 5.530698 4.446710 5.899284 3.688173 47 H 2.664816 8.941156 7.651597 8.952889 8.098491 48 H 2.666825 8.004640 6.646485 8.236708 5.947130 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583699 2.405781 0.000000 40 H 5.021515 6.209488 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731795 2.497905 4.283761 42 H 6.214786 6.991690 4.554501 5.339755 4.212586 43 H 6.831471 5.670342 6.556934 8.231799 9.323965 44 H 7.098665 8.263757 3.744278 4.600367 6.581969 45 H 7.972326 6.748474 7.384590 9.197645 11.157181 46 H 5.406805 4.840919 4.341466 5.882850 9.420608 47 H 9.670498 8.509725 8.744771 10.619186 13.242988 48 H 7.709227 7.107648 6.403332 7.938120 11.838676 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447225 0.000000 44 H 5.505676 4.152652 9.280185 0.000000 45 H 11.556802 9.167421 2.264000 10.224114 0.000000 46 H 8.351959 8.005140 4.767173 7.662418 4.279379 47 H 13.080868 11.118343 4.706554 11.477660 2.452029 48 H 10.373811 10.204529 6.322582 9.286280 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327351651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928992112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000003449 -0.000001970 2 9 0.000000088 -0.000003707 -0.000001579 3 9 0.000000429 -0.000000400 -0.000001875 4 8 0.000000033 0.000001413 0.000000470 5 7 -0.000000844 -0.000001939 0.000002819 6 7 0.000000550 0.000000294 -0.000001049 7 7 -0.000000894 -0.000000323 0.000003716 8 7 -0.000001236 -0.000002505 0.000004528 9 7 -0.000000117 0.000005640 0.000002188 10 6 0.000000010 -0.000000366 -0.000000332 11 6 0.000000470 -0.000000695 -0.000002134 12 6 -0.000000431 -0.000001914 0.000001133 13 6 0.000000136 -0.000000388 -0.000000673 14 6 0.000000942 0.000001015 -0.000003409 15 6 0.000000339 -0.000001097 -0.000001703 16 6 0.000000164 -0.000002073 -0.000001191 17 6 0.000000273 0.000001286 -0.000000529 18 6 0.000000162 -0.000000573 -0.000000972 19 6 0.000000364 -0.000002087 -0.000001642 20 6 0.000000306 0.000001318 -0.000000966 21 6 -0.000001117 -0.000003030 0.000003170 22 6 0.000000253 -0.000002458 -0.000001505 23 6 0.000000318 -0.000000399 -0.000001516 24 6 0.000000027 0.000000686 -0.000000233 25 6 -0.000001505 -0.000000550 0.000005050 26 6 -0.000000114 -0.000000032 -0.000000202 27 6 0.000000107 0.000002666 0.000000454 28 6 -0.000000022 0.000001182 0.000000694 29 6 -0.000000208 0.000003949 0.000000834 30 6 -0.000000141 0.000003195 0.000001070 31 6 0.000000137 0.000004494 0.000001564 32 1 0.000000558 -0.000001982 -0.000002800 33 1 -0.000000504 -0.000001673 0.000001667 34 1 -0.000000399 -0.000003408 0.000000551 35 1 0.000000889 0.000002318 -0.000002765 36 1 0.000001030 0.000001341 -0.000003695 37 1 0.000001267 0.000000749 -0.000004740 38 1 -0.000000377 0.000001489 0.000001781 39 1 0.000000226 0.000002609 -0.000000106 40 1 0.000000288 -0.000003429 -0.000002162 41 1 0.000000395 0.000002620 -0.000000788 42 1 -0.000000982 -0.000004588 0.000002571 43 1 0.000000030 -0.000003445 -0.000001186 44 1 -0.000001457 0.000000319 0.000005958 45 1 0.000000067 -0.000001441 -0.000000562 46 1 0.000000225 0.000003171 0.000000190 47 1 -0.000000031 0.000000771 0.000000586 48 1 0.000000086 0.000005423 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000103 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 Trust test= 0.00D+00 RLast= 6.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.70749410D-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: 0.01122 0.98878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 -0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 -0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88738 0.00000 -0.00000 0.00000 -0.00000 1.88738 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 -0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 -0.00000 0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 -0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 -0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 -0.00000 0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 -0.00000 0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 -0.00000 0.00000 -0.00000 2.13063 A63 2.12664 0.00000 -0.00000 0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 -0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 0.00000 2.00580 A67 2.12264 -0.00000 -0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 -0.00000 0.00000 -0.00000 2.10836 A70 2.09836 0.00000 -0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 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3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 -0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.801463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597299 2.605474 2 9 0 -3.552199 -0.914116 1.745974 3 9 0 -6.931264 -0.946173 -1.482613 4 8 0 -0.781813 0.289198 -1.229410 5 7 0 -2.155349 1.985556 0.792057 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943830 2.720330 -0.320305 8 7 0 -3.759643 3.467962 0.783499 9 7 0 8.629820 0.828510 -1.738336 10 6 0 -1.498923 -0.196711 -0.124163 11 6 0 -0.868840 -1.561521 0.269903 12 6 0 -1.356880 0.807935 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487929 -0.938991 15 6 0 0.484344 -1.383560 0.891248 16 6 0 -3.928509 -0.752165 0.455798 17 6 0 -3.410408 -0.241526 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941276 0.156295 20 6 0 -4.740093 -0.422344 -2.148886 21 6 0 -3.247966 2.435151 1.424848 22 6 0 2.385734 -1.203341 2.393207 23 6 0 -5.644068 -0.769092 -1.162322 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276115 26 6 0 5.115883 -0.571029 1.249862 27 6 0 4.003014 -0.208063 -0.854886 28 6 0 6.321953 -0.210216 0.681432 29 6 0 5.204993 0.153576 -1.433431 30 6 0 6.373621 0.155406 -0.667388 31 6 0 7.618539 0.526988 -1.258909 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309805 1.097460 1.110618 34 1 0 -1.677521 0.381419 1.984448 35 1 0 -0.088049 -2.064610 -1.668722 36 1 0 -1.750469 -2.615705 -1.401899 37 1 0 -0.401998 -3.464935 -0.634820 38 1 0 -1.000100 1.231891 -1.316813 39 1 0 -2.680046 0.024210 -2.544442 40 1 0 -5.973702 -1.208794 0.922003 41 1 0 -5.077574 -0.298313 -3.166833 42 1 0 -3.619654 1.987715 2.331496 43 1 0 3.059521 -1.180683 3.232073 44 1 0 -3.048016 4.353612 -1.033066 45 1 0 5.093725 -0.861323 2.290947 46 1 0 3.092512 -0.211967 -1.435521 47 1 0 7.227132 -0.212405 1.271179 48 1 0 5.247074 0.436210 -2.475405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946611 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862466 4.479460 6.298310 2.843793 1.349808 8 N 7.011559 4.491326 5.888891 4.798315 2.184344 9 N 9.333278 12.789790 15.664043 9.440799 11.138290 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550769 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172314 6.371269 2.792284 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235080 9.913316 4.311658 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378354 5.783889 4.210952 1.340288 22 C 1.712068 5.980100 10.094284 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603880 11.055696 5.099754 6.617467 25 C 6.978933 4.982172 6.172247 4.057857 2.082776 26 C 4.700953 8.689043 12.358840 6.455199 7.721174 27 C 4.959420 8.021485 10.977126 4.825153 6.741649 28 C 6.071266 9.956284 13.448885 7.373210 8.757757 29 C 6.274981 9.377472 12.186082 5.991816 7.904656 30 C 6.752638 10.270837 13.375278 7.178719 8.844364 31 C 8.176439 11.657250 14.625903 8.403769 10.092709 32 H 2.792565 2.406213 6.044675 3.293906 4.038596 33 H 3.253329 3.868234 7.398987 2.520280 2.072735 34 H 3.180015 2.291222 6.433105 3.337617 2.055085 35 H 4.377392 4.998411 6.936507 2.492932 5.170397 36 H 4.823353 4.006337 5.443757 3.067003 5.113607 37 H 3.908479 4.700916 7.049413 3.819857 5.900684 38 H 5.137405 4.527606 6.320614 0.971575 2.519909 39 H 6.387572 4.477586 4.487982 2.324396 3.905690 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645759 2.961083 5.841395 4.859872 2.124633 43 H 2.445002 6.781916 11.049844 6.068049 6.570663 44 H 7.934091 5.977142 6.585548 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945399 7.930982 46 H 4.880084 7.400480 10.050740 3.912038 6.109932 47 H 6.772712 10.812576 14.442367 8.405221 9.648396 48 H 7.094060 9.852442 12.296688 6.158050 8.238486 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834752 12.916081 0.000000 10 C 3.194218 2.957286 4.400516 10.307670 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547426 2.418461 3.593634 10.365670 1.543370 13 C 4.628601 3.288610 4.147154 11.729998 1.526363 14 C 2.979496 5.373907 6.881705 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496483 4.074249 4.236199 12.846182 2.558862 17 C 5.429856 3.619113 4.531070 12.087814 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964600 4.700316 14.132051 3.846636 20 C 6.765009 4.586850 4.969371 13.434573 3.828263 21 C 6.053868 2.197193 1.319030 12.396323 3.519274 22 C 2.308005 6.442318 7.885296 7.758007 4.737194 23 C 7.341413 5.155271 5.028907 14.374561 4.311337 24 C 2.445363 6.791905 8.700649 5.379526 5.486837 25 C 6.483748 1.320611 1.351415 11.977006 4.057462 26 C 3.731037 7.945943 9.762475 4.820352 6.766366 27 C 2.813728 6.650279 8.743930 4.823101 5.550260 28 C 4.860386 8.826933 10.732102 3.501497 7.862268 29 C 4.194767 7.676779 9.811454 3.503989 6.839544 30 C 5.050895 8.710872 10.759236 2.586587 7.899116 31 C 6.443942 9.855487 11.928277 1.159075 9.216263 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977152 2.711325 4.198532 9.386467 2.147921 34 H 3.942494 3.294437 3.912067 10.968149 2.193712 35 H 2.716926 5.306392 7.078372 9.185653 2.804509 36 H 4.009527 5.447981 6.769325 10.941947 2.747256 37 H 3.226799 6.382293 7.832654 10.061071 3.485010 38 H 3.768417 2.024624 4.126306 9.647578 1.926692 39 H 5.185101 3.571815 4.909191 11.367047 2.702149 40 H 7.561208 5.763785 5.176224 14.983019 4.705574 41 H 7.497359 5.199546 5.614881 13.827616 4.698394 42 H 6.355851 3.221359 2.146397 12.959818 3.911455 43 H 3.346880 7.271231 8.608508 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218657 4.891957 45 H 4.091834 8.317094 9.969817 5.620910 7.052480 46 H 2.428329 5.933533 8.088138 5.642345 4.775057 47 H 5.825009 9.759113 11.597075 3.479686 8.836925 48 H 4.821949 7.846703 10.046538 3.484270 7.171987 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371334 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429973 5.995701 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774667 6.983551 5.293206 4.100221 28 C 7.328226 7.754278 9.364840 7.626031 5.958057 29 C 6.537152 7.042607 8.246572 6.554540 5.481920 30 C 7.501973 7.943396 9.359987 7.624924 6.283419 31 C 8.873260 9.269119 10.655312 8.922725 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688822 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669539 6.460483 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749417 6.231309 5.502963 43 H 4.934725 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334594 6.779718 8.538656 6.892048 4.845440 46 H 4.519080 5.192263 6.137612 4.513429 3.686330 47 H 8.268460 8.647563 10.346987 8.606379 6.854279 48 H 6.995145 7.489998 8.494209 6.867026 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190226 6.804926 4.131263 4.812826 22 C 6.620180 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705524 1.466535 9.215931 9.074610 25 C 4.521433 4.155535 7.319580 5.120160 4.788858 26 C 9.080990 9.059636 2.503940 10.442281 10.426594 27 C 8.057481 7.472860 2.471646 9.349199 8.840943 28 C 10.267259 10.042521 3.769099 11.619247 11.420358 29 C 9.370721 8.632029 3.747967 10.643859 9.987407 30 C 10.402842 9.856782 4.259228 11.716552 11.226900 31 C 11.743542 11.068677 5.686719 13.041341 12.426950 32 H 2.760640 3.813403 4.307388 3.973683 4.777581 33 H 4.116421 4.455207 3.594608 5.440141 5.706279 34 H 2.947666 4.204129 4.614119 4.235900 5.206711 35 H 4.580964 3.791785 4.031487 5.600555 4.956724 36 H 3.415799 2.923457 5.315199 4.191082 3.782417 37 H 4.580922 4.559251 4.307628 5.533352 5.510792 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694757 7.032615 4.001128 5.209375 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390820 4.671945 8.060214 5.861212 5.188250 45 H 9.207628 9.455098 2.734137 10.574117 10.798556 46 H 7.291341 6.512912 2.653294 8.536388 7.867837 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705437 8.710588 4.612886 10.921165 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764654 8.792501 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083977 7.644003 5.216026 8.073978 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189523 27 C 8.047390 3.762483 9.668271 1.398191 7.930237 28 C 9.956605 4.405711 12.120125 2.416767 10.051002 29 C 9.210204 4.942934 10.891599 2.416757 8.909844 30 C 10.106910 5.207368 12.063354 2.792942 9.928120 31 C 11.354496 6.611675 13.326136 4.220453 11.030745 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768906 6.091357 4.608013 3.877967 34 H 2.645235 4.380478 5.192238 5.889998 4.125361 35 H 6.308969 4.833285 5.727491 4.808711 6.486179 36 H 5.978640 5.788417 4.315957 6.336003 6.422927 37 H 6.866788 4.696296 5.918202 5.337353 7.509299 38 H 3.743987 5.581977 5.059074 5.562393 3.225332 39 H 4.678721 7.179790 3.365265 7.308238 4.239169 40 H 4.578299 8.487911 2.155553 9.943334 5.812665 41 H 5.648258 9.350619 2.135559 9.735986 5.304305 42 H 1.077201 6.800833 4.889274 8.190658 3.140515 43 H 7.491642 1.076197 9.758718 2.940267 8.426998 44 H 3.124390 8.493804 5.744414 8.685466 1.076893 45 H 9.011142 2.731419 11.279795 2.155350 9.531863 46 H 7.442487 4.017650 8.758588 2.137561 7.220120 47 H 10.805593 5.067548 13.111049 3.397111 10.958406 48 H 9.558945 5.880372 11.036028 3.397147 9.038967 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678145 4.916096 6.773067 6.146226 6.979753 34 H 6.899066 6.377914 8.126467 7.687835 8.479635 35 H 6.150595 4.565730 7.074612 5.743866 6.905384 36 H 7.639328 6.260873 8.677019 7.486545 8.615069 37 H 6.509511 5.482680 7.585330 6.720845 7.682249 38 H 6.873398 5.226662 7.725615 6.299170 7.480130 39 H 8.690660 6.897234 9.565418 7.963976 9.247131 40 H 11.112746 10.183008 12.338483 11.505100 12.523721 41 H 11.112521 9.370716 12.031880 10.437436 11.729576 42 H 9.166608 8.548657 10.314512 9.767964 10.593215 43 H 2.920525 4.305740 4.253356 5.305678 5.289064 44 H 9.803729 8.399860 10.562403 9.268913 10.321139 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294500 3.328522 0.000000 34 H 9.846689 2.571638 1.773962 0.000000 35 H 8.140997 3.051660 4.215755 4.674947 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980755 2.482551 4.885744 4.825138 1.768737 38 H 8.647612 4.021465 2.527251 3.475705 3.438399 39 H 10.390681 4.256091 4.486577 4.652258 3.442165 40 H 13.875098 4.513952 6.118342 4.702631 6.487310 41 H 12.865170 5.744486 6.555638 6.209516 5.500864 42 H 11.887881 4.687308 3.638433 2.544113 6.700396 43 H 6.623421 5.160312 4.587250 5.141623 5.891206 44 H 11.334436 6.845360 4.764001 5.173197 7.096410 45 H 4.572042 6.840012 5.867550 6.891163 6.631566 46 H 4.589354 5.530698 4.446705 5.899281 3.688175 47 H 2.664816 8.941156 7.651597 8.952889 8.098490 48 H 2.666825 8.004640 6.646481 8.236705 5.947131 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583699 2.405781 0.000000 40 H 5.021515 6.209489 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731795 2.497905 4.283761 42 H 6.214786 6.991690 4.554502 5.339755 4.212586 43 H 6.831471 5.670342 6.556935 8.231799 9.323965 44 H 7.098665 8.263757 3.744278 4.600368 6.581968 45 H 7.972325 6.748473 7.384591 9.197645 11.157181 46 H 5.406807 4.840922 4.341463 5.882849 9.420607 47 H 9.670497 8.509724 8.744772 10.619186 13.242988 48 H 7.709229 7.107651 6.403329 7.938119 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130503 0.000000 43 H 10.389268 7.447225 0.000000 44 H 5.505676 4.152652 9.280185 0.000000 45 H 11.556802 9.167423 2.264000 10.224117 0.000000 46 H 8.351958 8.005135 4.767173 7.662413 4.279379 47 H 13.080868 11.118343 4.706554 11.477661 2.452029 48 H 10.373810 10.204524 6.322582 9.286274 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327691246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929331707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003400 -0.000001978 2 9 0.000000097 -0.000003727 -0.000001518 3 9 0.000000449 -0.000000410 -0.000001883 4 8 0.000000025 0.000001435 0.000000480 5 7 -0.000000852 -0.000001924 0.000002792 6 7 0.000000467 0.000000228 -0.000001110 7 7 -0.000000917 -0.000000252 0.000003718 8 7 -0.000001295 -0.000002508 0.000004604 9 7 -0.000000149 0.000005521 0.000002196 10 6 0.000000027 -0.000000377 -0.000000291 11 6 0.000000467 -0.000000697 -0.000002159 12 6 -0.000000415 -0.000001947 0.000001138 13 6 0.000000164 -0.000000374 -0.000000695 14 6 0.000000949 0.000001042 -0.000003412 15 6 0.000000360 -0.000001086 -0.000001711 16 6 0.000000149 -0.000002064 -0.000001255 17 6 0.000000249 0.000001304 -0.000000532 18 6 0.000000157 -0.000000559 -0.000000965 19 6 0.000000322 -0.000002114 -0.000001686 20 6 0.000000305 0.000001321 -0.000000936 21 6 -0.000001107 -0.000003077 0.000003187 22 6 0.000000202 -0.000002469 -0.000001394 23 6 0.000000343 -0.000000395 -0.000001504 24 6 0.000000085 0.000000715 -0.000000230 25 6 -0.000001424 -0.000000600 0.000004994 26 6 -0.000000106 0.000000088 -0.000000149 27 6 0.000000096 0.000002576 0.000000396 28 6 -0.000000047 0.000001278 0.000000701 29 6 -0.000000141 0.000003837 0.000000800 30 6 -0.000000123 0.000003191 0.000001066 31 6 0.000000161 0.000004577 0.000001556 32 1 0.000000562 -0.000001989 -0.000002798 33 1 -0.000000526 -0.000001666 0.000001669 34 1 -0.000000390 -0.000003403 0.000000534 35 1 0.000000876 0.000002315 -0.000002754 36 1 0.000001035 0.000001337 -0.000003693 37 1 0.000001272 0.000000744 -0.000004746 38 1 -0.000000373 0.000001491 0.000001783 39 1 0.000000220 0.000002617 -0.000000096 40 1 0.000000295 -0.000003439 -0.000002161 41 1 0.000000398 0.000002626 -0.000000785 42 1 -0.000000980 -0.000004589 0.000002563 43 1 0.000000036 -0.000003441 -0.000001190 44 1 -0.000001474 0.000000339 0.000005957 45 1 0.000000050 -0.000001372 -0.000000543 46 1 0.000000219 0.000003115 0.000000171 47 1 -0.000000043 0.000000826 0.000000603 48 1 0.000000092 0.000005354 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001941 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 0.000000042 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -9.55D-12 DEPred=-4.80D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.80910964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77621 0.22379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 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2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 -0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.090304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597294 2.605476 2 9 0 -3.552200 -0.914120 1.745973 3 9 0 -6.931263 -0.946175 -1.482616 4 8 0 -0.781812 0.289200 -1.229407 5 7 0 -2.155352 1.985557 0.792059 6 7 0 1.555553 -1.055258 0.244776 7 7 0 -1.943828 2.720332 -0.320301 8 7 0 -3.759647 3.467961 0.783497 9 7 0 8.629821 0.828505 -1.738340 10 6 0 -1.498923 -0.196711 -0.124161 11 6 0 -0.868840 -1.561520 0.269905 12 6 0 -1.356882 0.807935 1.038810 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773298 -2.487927 -0.938990 15 6 0 0.484344 -1.383558 0.891249 16 6 0 -3.928510 -0.752167 0.455797 17 6 0 -3.410407 -0.241524 -1.794936 18 6 0 2.646545 -0.947021 1.074613 19 6 0 -5.262375 -0.941279 0.156293 20 6 0 -4.740092 -0.422342 -2.148887 21 6 0 -3.247972 2.435149 1.424846 22 6 0 2.385735 -1.203337 2.393207 23 6 0 -5.644067 -0.769093 -1.162324 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930801 3.596656 -0.276113 26 6 0 5.115884 -0.571030 1.249861 27 6 0 4.003015 -0.208064 -0.854886 28 6 0 6.321954 -0.210218 0.681431 29 6 0 5.204993 0.153574 -1.433432 30 6 0 6.373622 0.155403 -0.667390 31 6 0 7.618541 0.526985 -1.258911 32 1 0 -1.530330 -1.997878 1.019773 33 1 0 -0.309808 1.097461 1.110623 34 1 0 -1.677525 0.381418 1.984450 35 1 0 -0.088049 -2.064607 -1.668721 36 1 0 -1.750468 -2.615704 -1.401897 37 1 0 -0.401996 -3.464933 -0.634818 38 1 0 -1.000100 1.231893 -1.316809 39 1 0 -2.680045 0.024214 -2.544441 40 1 0 -5.973702 -1.208799 0.922000 41 1 0 -5.077572 -0.298310 -3.166834 42 1 0 -3.619663 1.987711 2.331491 43 1 0 3.059522 -1.180677 3.232073 44 1 0 -3.048013 4.353615 -1.033064 45 1 0 5.093726 -0.861323 2.290946 46 1 0 3.092513 -0.211968 -1.435522 47 1 0 7.227133 -0.212407 1.271176 48 1 0 5.247074 0.436207 -2.475407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710926 4.673637 0.000000 4 O 4.534358 4.239802 6.277421 0.000000 5 N 4.946609 3.356972 6.048019 2.974990 0.000000 6 N 2.557928 5.325660 8.661514 3.073118 4.828756 7 N 5.862462 4.479463 6.298314 2.843793 1.349808 8 N 7.011559 4.491328 5.888889 4.798313 2.184344 9 N 9.333278 12.789793 15.664042 9.440800 11.138296 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550767 2.878363 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172313 6.371268 2.792284 4.991859 15 C 1.745330 4.152663 7.798575 2.983028 4.281211 16 C 5.202573 1.353659 3.579331 3.718342 3.279069 17 C 6.194441 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235082 9.913316 4.311657 5.633654 19 C 6.509655 2.335064 2.339067 4.848679 4.315572 20 C 7.344470 4.101569 2.349372 4.125495 4.596523 21 C 5.788272 3.378355 5.783885 4.210950 1.340288 22 C 1.712068 5.980102 10.094285 5.038289 5.775308 23 C 7.453294 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603883 11.055696 5.099754 6.617471 25 C 6.978931 4.982176 6.172249 4.057856 2.082776 26 C 4.700953 8.689046 12.358840 6.455198 7.721178 27 C 4.959420 8.021487 10.977125 4.825153 6.741652 28 C 6.071265 9.956287 13.448885 7.373210 8.757761 29 C 6.274981 9.377474 12.186082 5.991816 7.904660 30 C 6.752638 10.270840 13.375277 7.178719 8.844368 31 C 8.176439 11.657254 14.625903 8.403770 10.092714 32 H 2.792566 2.406212 6.044676 3.293906 4.038596 33 H 3.253325 3.868234 7.398987 2.520281 2.072735 34 H 3.180016 2.291222 6.433103 3.337617 2.055085 35 H 4.377393 4.998410 6.936505 2.492932 5.170397 36 H 4.823354 4.006334 5.443756 3.067005 5.113607 37 H 3.908481 4.700915 7.049413 3.819857 5.900684 38 H 5.137402 4.527607 6.320614 0.971575 2.519909 39 H 6.387572 4.477587 4.487982 2.324396 3.905688 40 H 6.925847 2.574770 2.601553 5.816208 4.980019 41 H 8.292878 5.180893 2.586984 4.748930 5.424781 42 H 5.645761 2.961082 5.841387 4.859870 2.124632 43 H 2.445002 6.781918 11.049845 6.068047 6.570663 44 H 7.934088 5.977147 6.585552 4.657648 3.120195 45 H 4.433384 8.663246 12.603466 6.945398 7.930985 46 H 4.880083 7.400482 10.050739 3.912039 6.109935 47 H 6.772712 10.812579 14.442367 8.405221 9.648400 48 H 7.094060 9.852444 12.296687 6.158051 8.238490 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584628 10.834754 12.916087 0.000000 10 C 3.194219 2.957287 4.400515 10.307672 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365675 1.543370 13 C 4.628602 3.288612 4.147153 11.729999 1.526363 14 C 2.979495 5.373908 6.881704 10.002816 2.537746 15 C 1.293521 4.919938 6.446729 8.840631 2.524483 16 C 5.496484 4.074253 4.236199 12.846184 2.558862 17 C 5.429856 3.619115 4.531066 12.087814 2.539147 18 C 1.374995 6.038774 7.785635 6.845786 4.380061 19 C 6.819455 4.964604 4.700316 14.132052 3.846636 20 C 6.765009 4.586853 4.969367 13.434572 3.828263 21 C 6.053871 2.197193 1.319030 12.396330 3.519272 22 C 2.308005 6.442315 7.885297 7.758007 4.737193 23 C 7.341413 5.155275 5.028905 14.374561 4.311337 24 C 2.445362 6.791905 8.700653 5.379527 5.486838 25 C 6.483749 1.320611 1.351415 11.977009 4.057462 26 C 3.731036 7.945943 9.762479 4.820352 6.766367 27 C 2.813728 6.650280 8.743934 4.823101 5.550262 28 C 4.860385 8.826934 10.732107 3.501498 7.862270 29 C 4.194767 7.676781 9.811459 3.503990 6.839546 30 C 5.050895 8.710874 10.759241 2.586587 7.899117 31 C 6.443942 9.855489 11.928283 1.159075 9.216265 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977156 2.711324 4.198533 9.386473 2.147921 34 H 3.942499 3.294437 3.912067 10.968155 2.193712 35 H 2.716925 5.306392 7.078370 9.185652 2.804509 36 H 4.009526 5.447983 6.769323 10.941946 2.747256 37 H 3.226797 6.382294 7.832653 10.061068 3.485010 38 H 3.768417 2.024624 4.126304 9.647580 1.926692 39 H 5.185101 3.571815 4.909186 11.367046 2.702149 40 H 7.561209 5.763789 5.176225 14.983021 4.705574 41 H 7.497359 5.199548 5.614876 13.827615 4.698394 42 H 6.355855 3.221359 2.146397 12.959828 3.911453 43 H 3.346879 7.271227 8.608509 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218659 4.891957 45 H 4.091833 8.317094 9.969821 5.620910 7.052480 46 H 2.428329 5.933534 8.088140 5.642346 4.775058 47 H 5.825008 9.759113 11.597081 3.479687 8.836926 48 H 4.821949 7.846705 10.046543 3.484271 7.171989 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861820 4.479013 17 C 3.530655 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371336 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872738 5.810384 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792444 2.524494 3.429970 5.995699 5.366324 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047972 5.070697 2.785001 5.169976 6.492469 24 C 4.914443 5.501168 6.979116 5.285137 3.571651 25 C 5.581810 3.461678 4.002656 6.489714 6.150487 26 C 6.144778 6.621389 8.269687 6.568716 4.715927 27 C 5.179958 5.774672 6.983552 5.293204 4.100221 28 C 7.328226 7.754282 9.364841 7.626030 5.958057 29 C 6.537152 7.042612 8.246572 6.554538 5.481920 30 C 7.501973 7.943401 9.359988 7.624922 6.283419 31 C 8.873261 9.269125 10.655314 8.922724 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893616 4.194910 2.997317 35 H 2.149651 4.146343 3.530748 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158575 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745831 3.730909 39 H 3.703452 3.899316 2.122760 3.538928 4.878437 40 H 5.158417 5.039433 3.415549 5.669537 6.460484 41 H 5.578557 5.723177 3.413903 5.318316 6.969986 42 H 4.941074 2.860607 3.749413 6.231306 5.502965 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786205 7.210400 7.006831 45 H 6.334594 6.779721 8.538656 6.892047 4.845440 46 H 4.519080 5.192267 6.137612 4.513428 3.686330 47 H 8.268460 8.647567 10.346988 8.606377 6.854279 48 H 6.995145 7.490003 8.494209 6.867024 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190221 6.804929 4.131261 4.812821 22 C 6.620181 7.215323 1.368360 7.972832 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705524 1.466535 9.215932 9.074610 25 C 4.521436 4.155535 7.319581 5.120163 4.788858 26 C 9.080992 9.059636 2.503940 10.442282 10.426594 27 C 8.057482 7.472860 2.471646 9.349200 8.840942 28 C 10.267260 10.042521 3.769099 11.619248 11.420357 29 C 9.370722 8.632028 3.747967 10.643859 9.987406 30 C 10.402844 9.856781 4.259228 11.716553 11.226899 31 C 11.743544 11.068677 5.686719 13.041342 12.426950 32 H 2.760640 3.813405 4.307388 3.973684 4.777582 33 H 4.116421 4.455206 3.594610 5.440141 5.706279 34 H 2.947665 4.204128 4.614124 4.235899 5.206709 35 H 4.580962 3.791784 4.031487 5.600553 4.956722 36 H 3.415796 2.923458 5.315199 4.191080 3.782417 37 H 4.580921 4.559252 4.307626 5.533351 5.510793 38 H 3.956540 2.865160 4.874894 5.005966 4.173294 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334749 4.694750 7.032621 4.001122 5.209368 43 H 7.531528 8.246988 2.209022 8.875343 9.505986 44 H 5.390824 4.671945 8.060213 5.861217 5.188252 45 H 9.207629 9.455097 2.734137 10.574119 10.798556 46 H 7.291341 6.512912 2.653294 8.536388 7.867836 47 H 11.198418 11.070644 4.643284 12.560336 12.448108 48 H 9.705438 8.710588 4.612886 10.921165 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764650 8.792501 0.000000 24 C 7.847688 2.534264 9.728025 0.000000 25 C 2.083976 7.644002 5.216028 8.073979 0.000000 26 C 8.889421 3.026676 11.028799 1.398222 9.189524 27 C 8.047394 3.762482 9.668270 1.398191 7.930238 28 C 9.956612 4.405711 12.120126 2.416767 10.051004 29 C 9.210209 4.942934 10.891599 2.416757 8.909846 30 C 10.106917 5.207368 12.063354 2.792942 9.928123 31 C 11.354503 6.611675 13.326136 4.220454 11.030748 32 H 4.771385 4.225302 4.816046 5.677279 5.910961 33 H 3.243602 3.768904 6.091357 4.608017 3.877967 34 H 2.645235 4.380481 5.192237 5.890003 4.125361 35 H 6.308968 4.833285 5.727489 4.808710 6.486178 36 H 5.978638 5.788417 4.315956 6.336002 6.422928 37 H 6.866787 4.696296 5.918202 5.337350 7.509299 38 H 3.743985 5.581975 5.059075 5.562393 3.225331 39 H 4.678716 7.179789 3.365266 7.308237 4.239167 40 H 4.578299 8.487913 2.155553 9.943335 5.812669 41 H 5.648252 9.350619 2.135559 9.735985 5.304305 42 H 1.077201 6.800838 4.889267 8.190665 3.140515 43 H 7.491645 1.076197 9.758718 2.940266 8.426996 44 H 3.124390 8.493801 5.744418 8.685466 1.076893 45 H 9.011148 2.731419 11.279796 2.155350 9.531864 46 H 7.442491 4.017650 8.758587 2.137561 7.220122 47 H 10.805600 5.067547 13.111050 3.397111 10.958408 48 H 9.558951 5.880372 11.036027 3.397147 9.038970 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060308 7.484086 8.363946 33 H 5.678149 4.916102 6.773071 6.146232 6.979759 34 H 6.899071 6.377919 8.126473 7.687841 8.479641 35 H 6.150594 4.565729 7.074611 5.743865 6.905382 36 H 7.639327 6.260872 8.677017 7.486544 8.615068 37 H 6.509508 5.482677 7.585327 6.720841 7.682246 38 H 6.873397 5.226663 7.725615 6.299171 7.480131 39 H 8.690658 6.897233 9.565417 7.963975 9.247130 40 H 11.112748 10.183009 12.338485 11.505101 12.523723 41 H 11.112520 9.370715 12.031878 10.437434 11.729575 42 H 9.166616 8.548663 10.314521 9.767971 10.593224 43 H 2.920524 4.305740 4.253356 5.305678 5.289063 44 H 9.803728 8.399860 10.562403 9.268913 10.321139 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294507 3.328521 0.000000 34 H 9.846696 2.571638 1.773962 0.000000 35 H 8.140996 3.051660 4.215756 4.674947 0.000000 36 H 9.883080 2.508916 4.709125 4.522766 1.771593 37 H 8.980752 2.482551 4.885744 4.825138 1.768737 38 H 8.647614 4.021465 2.527252 3.475705 3.438400 39 H 10.390680 4.256092 4.486577 4.652257 3.442165 40 H 13.875100 4.513952 6.118342 4.702630 6.487307 41 H 12.865168 5.744487 6.555638 6.209515 5.500862 42 H 11.887890 4.687306 3.638435 2.544113 6.700394 43 H 6.623421 5.160313 4.587248 5.141626 5.891207 44 H 11.334438 6.845361 4.764001 5.173198 7.096409 45 H 4.572043 6.840012 5.867553 6.891168 6.631565 46 H 4.589354 5.530698 4.446711 5.899286 3.688174 47 H 2.664816 8.941156 7.651602 8.952895 8.098489 48 H 2.666825 8.004640 6.646488 8.236711 5.947130 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921007 4.783619 0.000000 39 H 3.023026 4.583700 2.405781 0.000000 40 H 5.021512 6.209487 5.975447 4.938088 0.000000 41 H 4.422096 6.188668 4.731795 2.497905 4.283761 42 H 6.214782 6.991688 4.554499 5.339749 4.212582 43 H 6.831471 5.670343 6.556932 8.231798 9.323967 44 H 7.098667 8.263758 3.744276 4.600366 6.581974 45 H 7.972324 6.748470 7.384591 9.197644 11.157183 46 H 5.406806 4.840920 4.341464 5.882848 9.420607 47 H 9.670496 8.509721 8.744772 10.619185 13.242990 48 H 7.709228 7.107648 6.403331 7.938118 11.838676 41 42 43 44 45 41 H 0.000000 42 H 6.130495 0.000000 43 H 10.389267 7.447230 0.000000 44 H 5.505677 4.152652 9.280181 0.000000 45 H 11.556801 9.167431 2.264000 10.224116 0.000000 46 H 8.351957 8.005140 4.767172 7.662413 4.279379 47 H 13.080867 11.118353 4.706554 11.477662 2.452029 48 H 10.373808 10.204531 6.322582 9.286275 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326742670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928383127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000003386 -0.000002043 2 9 0.000000110 -0.000003713 -0.000001502 3 9 0.000000458 -0.000000404 -0.000001877 4 8 -0.000000027 0.000001444 0.000000493 5 7 -0.000000852 -0.000001895 0.000002694 6 7 0.000000285 0.000000202 -0.000001188 7 7 -0.000000984 -0.000000283 0.000003763 8 7 -0.000001356 -0.000002443 0.000004634 9 7 -0.000000153 0.000005530 0.000002197 10 6 0.000000047 -0.000000383 -0.000000272 11 6 0.000000485 -0.000000677 -0.000002137 12 6 -0.000000432 -0.000001941 0.000001168 13 6 0.000000153 -0.000000383 -0.000000724 14 6 0.000000947 0.000001040 -0.000003415 15 6 0.000000338 -0.000001086 -0.000001713 16 6 0.000000181 -0.000002057 -0.000001301 17 6 0.000000248 0.000001286 -0.000000505 18 6 0.000000153 -0.000000563 -0.000000904 19 6 0.000000303 -0.000002095 -0.000001702 20 6 0.000000320 0.000001306 -0.000000919 21 6 -0.000001008 -0.000003139 0.000003284 22 6 0.000000151 -0.000002522 -0.000001232 23 6 0.000000347 -0.000000390 -0.000001516 24 6 0.000000149 0.000000727 -0.000000249 25 6 -0.000001325 -0.000000669 0.000004917 26 6 0.000000092 0.000000081 -0.000000137 27 6 0.000000164 0.000002659 0.000000241 28 6 -0.000000009 0.000001336 0.000000400 29 6 0.000000150 0.000003892 0.000000949 30 6 0.000000000 0.000003230 0.000001017 31 6 -0.000000271 0.000004447 0.000001766 32 1 0.000000575 -0.000001975 -0.000002808 33 1 -0.000000567 -0.000001665 0.000001659 34 1 -0.000000375 -0.000003387 0.000000510 35 1 0.000000871 0.000002308 -0.000002752 36 1 0.000001044 0.000001338 -0.000003695 37 1 0.000001268 0.000000744 -0.000004751 38 1 -0.000000344 0.000001491 0.000001774 39 1 0.000000208 0.000002599 -0.000000086 40 1 0.000000293 -0.000003433 -0.000002158 41 1 0.000000394 0.000002620 -0.000000787 42 1 -0.000000987 -0.000004572 0.000002580 43 1 0.000000051 -0.000003442 -0.000001183 44 1 -0.000001496 0.000000356 0.000005942 45 1 0.000000034 -0.000001403 -0.000000524 46 1 0.000000165 0.000003124 0.000000170 47 1 -0.000000125 0.000000798 0.000000581 48 1 0.000000053 0.000005349 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000025 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.09D-11 DEPred=-1.09D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.09044682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.649390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597318 2.605473 2 9 0 -3.552194 -0.914095 1.745980 3 9 0 -6.931271 -0.946167 -1.482595 4 8 0 -0.781813 0.289181 -1.229424 5 7 0 -2.155335 1.985557 0.792041 6 7 0 1.555548 -1.055262 0.244776 7 7 0 -1.943825 2.720319 -0.320330 8 7 0 -3.759620 3.467973 0.783491 9 7 0 8.629808 0.828548 -1.738321 10 6 0 -1.498921 -0.196718 -0.124170 11 6 0 -0.868843 -1.561529 0.269902 12 6 0 -1.356868 0.807934 1.038793 13 6 0 -2.968062 -0.400395 -0.484620 14 6 0 -0.773304 -2.487942 -0.938988 15 6 0 0.484340 -1.383569 0.891248 16 6 0 -3.928508 -0.752154 0.455804 17 6 0 -3.410412 -0.241540 -1.794937 18 6 0 2.646541 -0.947031 1.074615 19 6 0 -5.262376 -0.941261 0.156307 20 6 0 -4.740099 -0.422355 -2.148881 21 6 0 -3.247940 2.435165 1.424843 22 6 0 2.385731 -1.203357 2.393207 23 6 0 -5.644072 -0.769089 -1.162310 24 6 0 3.940034 -0.573321 0.493288 25 6 0 -2.930791 3.596651 -0.276135 26 6 0 5.115883 -0.571061 1.249858 27 6 0 4.003002 -0.208025 -0.854871 28 6 0 6.321952 -0.210238 0.681432 29 6 0 5.204980 0.153625 -1.433413 30 6 0 6.373613 0.155425 -0.667378 31 6 0 7.618530 0.527017 -1.258896 32 1 0 -1.530336 -1.997881 1.019771 33 1 0 -0.309791 1.097456 1.110595 34 1 0 -1.677504 0.381424 1.984439 35 1 0 -0.088050 -2.064629 -1.668719 36 1 0 -1.750473 -2.615716 -1.401898 37 1 0 -0.402008 -3.464948 -0.634811 38 1 0 -1.000103 1.231873 -1.316834 39 1 0 -2.680051 0.024184 -2.544448 40 1 0 -5.973702 -1.208768 0.922020 41 1 0 -5.077582 -0.298333 -3.166828 42 1 0 -3.619618 1.987740 2.331500 43 1 0 3.059518 -1.180699 3.232073 44 1 0 -3.048010 4.353601 -1.033092 45 1 0 5.093730 -0.861389 2.290934 46 1 0 3.092497 -0.211906 -1.435501 47 1 0 7.227135 -0.212451 1.271171 48 1 0 5.247056 0.436290 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710920 4.673637 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946621 3.356963 6.048019 2.974992 0.000000 6 N 2.557928 5.325652 8.661513 3.073118 4.828740 7 N 5.862480 4.479448 6.298300 2.843792 1.349808 8 N 7.011566 4.491318 5.888900 4.798320 2.184344 9 N 9.333277 12.789775 15.664041 9.440790 11.138255 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809134 12 C 3.550779 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172323 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202570 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235072 9.913314 4.311661 5.633642 19 C 6.509650 2.335064 2.339067 4.848679 4.315568 20 C 7.344469 4.101569 2.349372 4.125495 4.596528 21 C 5.788276 3.378349 5.783902 4.210957 1.340288 22 C 1.712068 5.980094 10.094281 5.038299 5.775308 23 C 7.453290 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603870 11.055695 5.099754 6.617449 25 C 6.978945 4.982161 6.172243 4.057860 2.082776 26 C 4.700953 8.689037 12.358840 6.455205 7.721172 27 C 4.959419 8.021468 10.977123 4.825139 6.741605 28 C 6.071266 9.956276 13.448885 7.373213 8.757747 29 C 6.274980 9.377455 12.186079 5.991801 7.904609 30 C 6.752638 10.270823 13.375276 7.178713 8.844334 31 C 8.176439 11.657236 14.625902 8.403761 10.092676 32 H 2.792564 2.406217 6.044670 3.293906 4.038596 33 H 3.253345 3.868233 7.398988 2.520278 2.072735 34 H 3.180018 2.291221 6.433108 3.337616 2.055085 35 H 4.377387 4.998419 6.936517 2.492932 5.170398 36 H 4.823349 4.006351 5.443764 3.066998 5.113609 37 H 3.908470 4.700924 7.049416 3.819856 5.900684 38 H 5.137420 4.527602 6.320608 0.971575 2.519912 39 H 6.387575 4.477586 4.487982 2.324396 3.905697 40 H 6.925842 2.574771 2.601552 5.816208 4.980013 41 H 8.292876 5.180893 2.586985 4.748930 5.424788 42 H 5.645757 2.961086 5.841418 4.859879 2.124633 43 H 2.445002 6.781908 11.049840 6.068058 6.570664 44 H 7.934104 5.977129 6.585538 4.657651 3.120195 45 H 4.433385 8.663242 12.603466 6.945412 7.930998 46 H 4.880082 7.400460 10.050735 3.912012 6.109871 47 H 6.772712 10.812570 14.442368 8.405228 9.648395 48 H 7.094059 9.852422 12.296684 6.158028 8.238425 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584627 10.834723 12.916037 0.000000 10 C 3.194213 2.957283 4.400520 10.307658 0.000000 11 C 2.476815 4.454007 5.823766 9.998490 1.554026 12 C 3.547412 2.418460 3.593634 10.365640 1.543370 13 C 4.628598 3.288602 4.147160 11.729990 1.526363 14 C 2.979500 5.373904 6.881711 10.002827 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074238 4.236198 12.846172 2.558862 17 C 5.429856 3.619109 4.531084 12.087812 2.539147 18 C 1.374995 6.038773 7.785621 6.845786 4.380057 19 C 6.819451 4.964588 4.700317 14.132043 3.846636 20 C 6.765008 4.586845 4.969386 13.434573 3.828263 21 C 6.053853 2.197193 1.319030 12.396279 3.519278 22 C 2.308005 6.442326 7.885293 7.758006 4.737196 23 C 7.341412 5.155262 5.028916 14.374557 4.311337 24 C 2.445362 6.791895 8.700629 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976971 4.057462 26 C 3.731035 7.945952 9.762471 4.820352 6.766366 27 C 2.813729 6.650240 8.743883 4.823101 5.550244 28 C 4.860384 8.826934 10.732089 3.501497 7.862266 29 C 4.194768 7.676736 9.811402 3.503990 6.839527 30 C 5.050895 8.710850 10.759201 2.586587 7.899106 31 C 6.443941 9.855461 11.928237 1.159075 9.216252 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977134 2.711328 4.198531 9.386430 2.147920 34 H 3.942477 3.294436 3.912066 10.968115 2.193712 35 H 2.716929 5.306390 7.078379 9.185661 2.804510 36 H 4.009530 5.447976 6.769333 10.941955 2.747256 37 H 3.226808 6.382290 7.832658 10.061091 3.485011 38 H 3.768417 2.024624 4.126311 9.647565 1.926691 39 H 5.185101 3.571816 4.909209 11.367047 2.702149 40 H 7.561206 5.763772 5.176220 14.983010 4.705574 41 H 7.497360 5.199542 5.614900 13.827619 4.698394 42 H 6.355834 3.221359 2.146397 12.959769 3.911462 43 H 3.346880 7.271241 8.608504 7.731108 5.745603 44 H 7.216752 2.096394 2.142592 12.218625 4.891956 45 H 4.091831 8.317122 9.969833 5.620910 7.052486 46 H 2.428331 5.933472 8.088073 5.642346 4.775032 47 H 5.825007 9.759125 11.597074 3.479686 8.836926 48 H 4.821950 7.846642 10.046469 3.484270 7.171965 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479010 17 C 3.530652 3.653555 1.392063 3.568376 4.867126 18 C 3.658291 4.371322 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431124 4.633137 6.120546 21 C 4.792447 2.524494 3.429982 5.995707 5.366318 22 C 3.902430 4.459458 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501146 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144777 6.621380 8.269686 6.568714 4.715926 27 C 5.179958 5.774629 6.983540 5.293222 4.100222 28 C 7.328225 7.754267 9.364838 7.626031 5.958056 29 C 6.537152 7.042568 8.246560 6.554556 5.481920 30 C 7.501973 7.943370 9.359980 7.624931 6.283419 31 C 8.873260 9.269091 10.655305 8.922734 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669549 6.460481 41 H 5.578554 5.723180 3.413903 5.318315 6.969985 42 H 4.941079 2.860607 3.749432 6.231319 5.502956 43 H 4.934725 5.316916 7.124212 5.813532 3.485995 44 H 6.437028 4.441220 4.786198 7.210400 7.006833 45 H 6.334591 6.779728 8.538660 6.892036 4.845438 46 H 4.519081 5.192210 6.137596 4.513455 3.686331 47 H 8.268458 8.647559 10.346988 8.606374 6.854278 48 H 6.995146 7.489949 8.494194 6.867049 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739341 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400178 4.190242 6.804911 4.131269 4.812843 22 C 6.620176 7.215324 1.368360 7.972826 8.486340 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870664 7.705524 1.466535 9.215926 9.074610 25 C 4.521424 4.155539 7.319576 5.120151 4.788860 26 C 9.080988 9.059639 2.503940 10.442278 10.426597 27 C 8.057469 7.472855 2.471646 9.349190 8.840940 28 C 10.267255 10.042524 3.769099 11.619243 11.420360 29 C 9.370709 8.632023 3.747967 10.643849 9.987404 30 C 10.402834 9.856780 4.259227 11.716545 11.226900 31 C 11.743533 11.068675 5.686718 13.041334 12.426950 32 H 2.760638 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455207 3.594595 5.440141 5.706280 34 H 2.947667 4.204133 4.614102 4.235902 5.206715 35 H 4.580973 3.791790 4.031488 5.600565 4.956731 36 H 3.415810 2.923454 5.315201 4.191094 3.782417 37 H 4.580928 4.559248 4.307632 5.533358 5.510791 38 H 3.956535 2.865156 4.874900 5.005960 4.173289 39 H 3.341087 1.079724 6.512561 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334766 4.694778 7.032595 4.001145 5.209400 43 H 7.531523 8.246990 2.209022 8.875336 9.505986 44 H 5.390809 4.671945 8.060213 5.861199 5.188247 45 H 9.207629 9.455104 2.734137 10.574117 10.798560 46 H 7.291325 6.512902 2.653293 8.536376 7.867830 47 H 11.198414 11.070648 4.643284 12.560333 12.448112 48 H 9.705422 8.710579 4.612886 10.921153 10.029313 21 22 23 24 25 21 C 0.000000 22 C 6.776047 0.000000 23 C 4.764667 8.792498 0.000000 24 C 7.847659 2.534264 9.728023 0.000000 25 C 2.083976 7.644008 5.216022 8.073965 0.000000 26 C 8.889407 3.026677 11.028799 1.398222 9.189529 27 C 8.047342 3.762481 9.668266 1.398191 7.930194 28 C 9.956588 4.405712 12.120125 2.416766 10.050999 29 C 9.210152 4.942933 10.891594 2.416757 8.909797 30 C 10.106873 5.207367 12.063351 2.792942 9.928094 31 C 11.354455 6.611674 13.326133 4.220453 11.030713 32 H 4.771387 4.225302 4.816039 5.677280 5.910958 33 H 3.243599 3.768908 6.091358 4.607991 3.877968 34 H 2.645235 4.380468 5.192241 5.889975 4.125361 35 H 6.308976 4.833283 5.727500 4.808714 6.486182 36 H 5.978651 5.788416 4.315964 6.336006 6.422927 37 H 6.866793 4.696294 5.918205 5.337363 7.509299 38 H 3.743992 5.581990 5.059069 5.562393 3.225335 39 H 4.678739 7.179794 3.365265 7.308240 4.239179 40 H 4.578303 8.487905 2.155553 9.943328 5.812653 41 H 5.648277 9.350620 2.135559 9.735988 5.304312 42 H 1.077201 6.800818 4.889297 8.190629 3.140515 43 H 7.491634 1.076197 9.758715 2.940266 8.427004 44 H 3.124390 8.493813 5.744405 8.685457 1.076893 45 H 9.011151 2.731421 11.279797 2.155349 9.531889 46 H 7.442425 4.017648 8.758580 2.137561 7.220057 47 H 10.805585 5.067549 13.111050 3.397111 10.958415 48 H 9.558880 5.880371 11.036021 3.397147 9.038901 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678141 4.916048 6.773054 6.146177 6.979721 34 H 6.899054 6.377875 8.126450 7.687795 8.479605 35 H 6.150590 4.565746 7.074609 5.743882 6.905390 36 H 7.639324 6.260886 8.677017 7.486559 8.615075 37 H 6.509507 5.482709 7.585332 6.720874 7.682265 38 H 6.873410 5.226641 7.725622 6.299147 7.480121 39 H 8.690665 6.897231 9.565422 7.963972 9.247132 40 H 11.112742 10.182999 12.338478 11.505090 12.523713 41 H 11.112526 9.370716 12.031884 10.437436 11.729579 42 H 9.166591 8.548608 10.314488 9.767911 10.593174 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803740 8.399820 10.562406 9.268867 10.321115 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294465 3.328526 0.000000 34 H 9.846657 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215749 4.674944 0.000000 36 H 9.883088 2.508917 4.709122 4.522770 1.771593 37 H 8.980774 2.482550 4.885742 4.825137 1.768737 38 H 8.647601 4.021465 2.527253 3.475707 3.438399 39 H 10.390681 4.256084 4.486578 4.652261 3.442166 40 H 13.875089 4.513951 6.118342 4.702633 6.487321 41 H 12.865172 5.744478 6.555639 6.209520 5.500869 42 H 11.887835 4.687313 3.638430 2.544112 6.700405 43 H 6.623420 5.160312 4.587254 5.141615 5.891204 44 H 11.334408 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840009 5.867565 6.891164 6.631553 46 H 4.589354 5.530701 4.446639 5.899232 3.688204 47 H 2.664815 8.941155 7.651594 8.952878 8.098484 48 H 2.666825 8.004643 6.646420 8.236657 5.947155 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405779 0.000000 40 H 5.021530 6.209497 5.975440 4.938088 0.000000 41 H 4.422092 6.188663 4.731791 2.497905 4.283760 42 H 6.214802 6.991697 4.554507 5.339776 4.212601 43 H 6.831470 5.670340 6.556949 8.231804 9.323958 44 H 7.098662 8.263757 3.744279 4.600374 6.581952 45 H 7.972314 6.748455 7.384615 9.197654 11.157180 46 H 5.406828 4.840966 4.341422 5.882840 9.420595 47 H 9.670492 8.509719 8.744785 10.619193 13.242984 48 H 7.709249 7.107691 6.403293 7.938112 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.389269 7.447207 0.000000 44 H 5.505677 4.152652 9.280195 0.000000 45 H 11.556807 9.167422 2.264006 10.224149 0.000000 46 H 8.351955 8.005075 4.767169 7.662351 4.279379 47 H 13.080874 11.118327 4.706556 11.477677 2.452030 48 H 10.373809 10.204460 6.322579 9.286207 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332679430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934319916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3403 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 617. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000003295 -0.000002026 2 9 0.000000097 -0.000003718 -0.000001539 3 9 0.000000315 -0.000000420 -0.000001944 4 8 -0.000000028 0.000001503 0.000000465 5 7 -0.000000938 -0.000001756 0.000002781 6 7 0.000000091 0.000000205 -0.000001191 7 7 -0.000001022 -0.000000278 0.000004018 8 7 -0.000001496 -0.000002232 0.000004801 9 7 -0.000000293 0.000005461 0.000002267 10 6 -0.000000041 -0.000000359 -0.000000133 11 6 0.000000519 -0.000000707 -0.000002071 12 6 -0.000000481 -0.000001905 0.000001141 13 6 0.000000038 -0.000000445 -0.000000694 14 6 0.000000941 0.000001073 -0.000003393 15 6 0.000000433 -0.000001130 -0.000001848 16 6 0.000000340 -0.000001994 -0.000001403 17 6 0.000000314 0.000001303 -0.000000418 18 6 0.000000256 -0.000000527 -0.000000840 19 6 0.000000203 -0.000002122 -0.000001754 20 6 0.000000342 0.000001329 -0.000000995 21 6 -0.000000816 -0.000003553 0.000003098 22 6 0.000000052 -0.000002610 -0.000001187 23 6 0.000000494 -0.000000410 -0.000001306 24 6 0.000000085 0.000000726 -0.000000292 25 6 -0.000001169 -0.000000747 0.000004599 26 6 0.000000142 0.000000100 -0.000000068 27 6 0.000000082 0.000002617 0.000000239 28 6 -0.000000062 0.000001297 0.000000535 29 6 0.000000075 0.000003870 0.000000862 30 6 -0.000000109 0.000003163 0.000001104 31 6 0.000000206 0.000004638 0.000001514 32 1 0.000000611 -0.000001985 -0.000002823 33 1 -0.000000576 -0.000001705 0.000001668 34 1 -0.000000342 -0.000003343 0.000000479 35 1 0.000000863 0.000002293 -0.000002755 36 1 0.000001050 0.000001339 -0.000003696 37 1 0.000001266 0.000000744 -0.000004758 38 1 -0.000000302 0.000001458 0.000001767 39 1 0.000000195 0.000002618 -0.000000099 40 1 0.000000326 -0.000003443 -0.000002143 41 1 0.000000374 0.000002632 -0.000000801 42 1 -0.000001015 -0.000004569 0.000002539 43 1 0.000000073 -0.000003443 -0.000001187 44 1 -0.000001535 0.000000430 0.000005948 45 1 0.000000023 -0.000001375 -0.000000511 46 1 0.000000155 0.000003113 0.000000157 47 1 -0.000000092 0.000000814 0.000000607 48 1 0.000000052 0.000005344 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000050 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.36D-11 DEPred=-6.65D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.45058218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00002 -0.00002 -1.01679 D11 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D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03079 -0.00000 0.00000 -0.00005 -0.00005 -3.03084 D90 0.11119 -0.00000 0.00000 -0.00005 -0.00005 0.11114 D91 0.11729 -0.00000 0.00000 -0.00005 -0.00005 0.11724 D92 -3.02391 -0.00000 0.00000 -0.00005 -0.00005 -3.02397 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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 0.000049 0.000004 NO Predicted change in Energy=-2.171788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733187 -1.597275 2.605477 2 9 0 -3.552204 -0.914136 1.745967 3 9 0 -6.931257 -0.946182 -1.482633 4 8 0 -0.781812 0.289216 -1.229396 5 7 0 -2.155366 1.985556 0.792074 6 7 0 1.555556 -1.055253 0.244774 7 7 0 -1.943836 2.720342 -0.320278 8 7 0 -3.759670 3.467951 0.783509 9 7 0 8.629833 0.828468 -1.738353 10 6 0 -1.498925 -0.196703 -0.124154 11 6 0 -0.868837 -1.561513 0.269905 12 6 0 -1.356893 0.807936 1.038822 13 6 0 -2.968061 -0.400388 -0.484619 14 6 0 -0.773294 -2.487914 -0.938994 15 6 0 0.484347 -1.383549 0.891248 16 6 0 -3.928511 -0.752176 0.455791 17 6 0 -3.410403 -0.241512 -1.794936 18 6 0 2.646548 -0.947014 1.074612 19 6 0 -5.262375 -0.941292 0.156282 20 6 0 -4.740086 -0.422334 -2.148892 21 6 0 -3.247995 2.435136 1.424853 22 6 0 2.385737 -1.203324 2.393206 23 6 0 -5.644063 -0.769097 -1.162335 24 6 0 3.940044 -0.573321 0.493279 25 6 0 -2.930815 3.596660 -0.276093 26 6 0 5.115884 -0.571000 1.249865 27 6 0 4.003026 -0.208102 -0.854900 28 6 0 6.321956 -0.210198 0.681433 29 6 0 5.205007 0.153527 -1.433448 30 6 0 6.373631 0.155385 -0.667398 31 6 0 7.618551 0.526957 -1.258922 32 1 0 -1.530325 -1.997876 1.019772 33 1 0 -0.309820 1.097466 1.110641 34 1 0 -1.677538 0.381414 1.984459 35 1 0 -0.088048 -2.064588 -1.668725 36 1 0 -1.750465 -2.615693 -1.401900 37 1 0 -0.401987 -3.464919 -0.634828 38 1 0 -1.000099 1.231910 -1.316791 39 1 0 -2.680040 0.024235 -2.544437 40 1 0 -5.973702 -1.208821 0.921985 41 1 0 -5.077564 -0.298294 -3.166839 42 1 0 -3.619692 1.987688 2.331491 43 1 0 3.059524 -1.180663 3.232073 44 1 0 -3.048024 4.353624 -1.033038 45 1 0 5.093721 -0.861261 2.290959 46 1 0 3.092528 -0.212026 -1.435541 47 1 0 7.227131 -0.212363 1.271185 48 1 0 5.247093 0.436131 -2.475431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710928 4.673638 0.000000 4 O 4.534349 4.239801 6.277421 0.000000 5 N 4.946600 3.356976 6.048018 2.974989 0.000000 6 N 2.557928 5.325665 8.661514 3.073119 4.828768 7 N 5.862449 4.479470 6.298320 2.843794 1.349808 8 N 7.011551 4.491332 5.888883 4.798310 2.184344 9 N 9.333279 12.789808 15.664045 9.440810 11.138331 10 C 3.794050 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340580 2.383416 3.809135 12 C 3.550758 2.878364 6.364606 2.396790 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825447 14 C 3.952973 4.172306 6.371263 2.792286 4.991859 15 C 1.745331 4.152666 7.798576 2.983024 4.281213 16 C 5.202573 1.353659 3.579332 3.718341 3.279070 17 C 6.194438 3.607011 3.604234 2.740620 3.636973 18 C 2.535220 6.235089 9.913317 4.311655 5.633664 19 C 6.509657 2.335064 2.339067 4.848679 4.315573 20 C 7.344470 4.101569 2.349372 4.125496 4.596520 21 C 5.788266 3.378355 5.783875 4.210946 1.340287 22 C 1.712068 5.980108 10.094287 5.038282 5.775309 23 C 7.453295 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603891 11.055698 5.099755 6.617488 25 C 6.978919 4.982182 6.172252 4.057854 2.082776 26 C 4.700953 8.689051 12.358840 6.455193 7.721180 27 C 4.959421 8.021502 10.977129 4.825168 6.741695 28 C 6.071266 9.956294 13.448885 7.373208 8.757771 29 C 6.274982 9.377491 12.186086 5.991832 7.904705 30 C 6.752639 10.270852 13.375280 7.178727 8.844398 31 C 8.176440 11.657267 14.625905 8.403778 10.092747 32 H 2.792566 2.406210 6.044680 3.293906 4.038596 33 H 3.253310 3.868234 7.398986 2.520281 2.072734 34 H 3.180011 2.291222 6.433102 3.337617 2.055085 35 H 4.377397 4.998403 6.936495 2.492932 5.170396 36 H 4.823357 4.006324 5.443748 3.067009 5.113605 37 H 3.908489 4.700909 7.049410 3.819858 5.900684 38 H 5.137388 4.527609 6.320619 0.971575 2.519907 39 H 6.387568 4.477586 4.487982 2.324396 3.905684 40 H 6.925850 2.574769 2.601554 5.816208 4.980021 41 H 8.292877 5.180893 2.586984 4.748931 5.424777 42 H 5.645759 2.961077 5.841370 4.859865 2.124632 43 H 2.445001 6.781924 11.049848 6.068040 6.570663 44 H 7.934075 5.977154 6.585559 4.657648 3.120195 45 H 4.433384 8.663246 12.603465 6.945386 7.930970 46 H 4.880086 7.400502 10.050745 3.912065 6.109994 47 H 6.772711 10.812583 14.442366 8.405215 9.648401 48 H 7.094062 9.852464 12.296692 6.158074 8.238549 6 7 8 9 10 6 N 0.000000 7 N 5.178817 0.000000 8 N 7.000088 2.252669 0.000000 9 N 7.584629 10.834786 12.916131 0.000000 10 C 3.194224 2.957290 4.400513 10.307684 0.000000 11 C 2.476815 4.454011 5.823763 9.998492 1.554026 12 C 3.547442 2.418460 3.593634 10.365704 1.543369 13 C 4.628604 3.288617 4.147149 11.730008 1.526363 14 C 2.979491 5.373910 6.881700 10.002808 2.537745 15 C 1.293521 4.919938 6.446731 8.840631 2.524482 16 C 5.496487 4.074260 4.236199 12.846194 2.558862 17 C 5.429856 3.619118 4.531058 12.087818 2.539147 18 C 1.374995 6.038778 7.785646 6.845787 4.380063 19 C 6.819457 4.964612 4.700315 14.132060 3.846636 20 C 6.765008 4.586857 4.969357 13.434574 3.828263 21 C 6.053883 2.197193 1.319030 12.396372 3.519268 22 C 2.308005 6.442309 7.885300 7.758009 4.737192 23 C 7.341413 5.155281 5.028899 14.374565 4.311336 24 C 2.445363 6.791917 8.700673 5.379527 5.486843 25 C 6.483758 1.320611 1.351415 11.977047 4.057462 26 C 3.731038 7.945937 9.762483 4.820352 6.766367 27 C 2.813727 6.650321 8.743981 4.823101 5.550278 28 C 4.860387 8.826936 10.732119 3.501498 7.862272 29 C 4.194767 7.676825 9.811510 3.503990 6.839562 30 C 5.050896 8.710898 10.759276 2.586587 7.899127 31 C 6.443943 9.855518 11.928323 1.159075 9.216276 32 H 3.318406 4.922226 5.907713 10.900655 2.133958 33 H 2.977172 2.711321 4.198533 9.386507 2.147921 34 H 3.942513 3.294436 3.912067 10.968185 2.193712 35 H 2.716923 5.306393 7.078364 9.185645 2.804508 36 H 4.009524 5.447988 6.769317 10.941939 2.747257 37 H 3.226789 6.382295 7.832650 10.061050 3.485010 38 H 3.768417 2.024625 4.126302 9.647594 1.926693 39 H 5.185100 3.571816 4.909175 11.367048 2.702150 40 H 7.561211 5.763797 5.176226 14.983029 4.705573 41 H 7.497358 5.199551 5.614864 13.827614 4.698394 42 H 6.355869 3.221359 2.146397 12.959872 3.911447 43 H 3.346880 7.271220 8.608512 7.731111 5.745598 44 H 7.216765 2.096394 2.142592 12.218696 4.891958 45 H 4.091836 8.317070 9.969805 5.620910 7.052474 46 H 2.428328 5.933596 8.088204 5.642346 4.775083 47 H 5.825010 9.759105 11.597082 3.479687 8.836926 48 H 4.821948 7.846767 10.046611 3.484271 7.172010 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062878 0.000000 15 C 1.499615 2.866103 3.844312 2.480135 0.000000 16 C 3.170360 3.063836 1.389456 3.861814 4.479014 17 C 3.530656 3.653551 1.392063 3.568375 4.867126 18 C 3.658291 4.371347 5.852678 4.257265 2.213436 19 C 4.438553 4.369378 2.442786 4.872731 5.810385 20 C 4.704772 4.808439 2.431123 4.633132 6.120547 21 C 4.792442 2.524493 3.429963 5.995694 5.366327 22 C 3.902430 4.459462 6.131047 4.767936 2.429741 23 C 5.047971 5.070696 2.785001 5.169971 6.492470 24 C 4.914444 5.501185 6.979120 5.285134 3.571651 25 C 5.581810 3.461678 4.002657 6.489713 6.150487 26 C 6.144780 6.621393 8.269687 6.568720 4.715928 27 C 5.179958 5.774708 6.983563 5.293189 4.100221 28 C 7.328227 7.754292 9.364842 7.626031 5.958058 29 C 6.537152 7.042649 8.246584 6.554524 5.481920 30 C 7.501974 7.943426 9.359995 7.624915 6.283420 31 C 8.873262 9.269152 10.655322 8.922716 7.692213 32 H 1.090999 2.811232 2.623404 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155811 2.614243 34 H 2.714527 1.085801 2.893615 4.194911 2.997324 35 H 2.149652 4.146345 3.530742 1.086864 2.710150 36 H 2.164139 4.222945 2.689149 1.088794 3.430903 37 H 2.158576 4.687243 3.999831 1.088543 2.728846 38 H 3.215283 2.419911 2.688826 3.745833 3.730903 39 H 3.703454 3.899314 2.122760 3.538929 4.878435 40 H 5.158415 5.039433 3.415549 5.669529 6.460485 41 H 5.578559 5.723175 3.413903 5.318314 6.969986 42 H 4.941069 2.860606 3.749401 6.231298 5.502970 43 H 4.934724 5.316917 7.124213 5.813536 3.485995 44 H 6.437030 4.441220 4.786209 7.210401 7.006831 45 H 6.334597 6.779712 8.538652 6.892058 4.845442 46 H 4.519079 5.192317 6.137629 4.513403 3.686330 47 H 8.268461 8.647570 10.346987 8.606382 6.854280 48 H 6.995145 7.490050 8.494225 6.867003 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606989 6.739340 0.000000 19 C 1.380096 2.779701 7.962062 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190210 6.804943 4.131255 4.812809 22 C 6.620184 7.215321 1.368360 7.972835 8.486340 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870677 7.705524 1.466535 9.215936 9.074609 25 C 4.521440 4.155532 7.319587 5.120168 4.788857 26 C 9.080994 9.059633 2.503941 10.442284 10.426591 27 C 8.057494 7.472866 2.471647 9.349209 8.840946 28 C 10.267264 10.042519 3.769099 11.619251 11.420355 29 C 9.370734 8.632035 3.747968 10.643869 9.987410 30 C 10.402852 9.856784 4.259228 11.716560 11.226900 31 C 11.743554 11.068681 5.686720 13.041350 12.426951 32 H 2.760641 3.813409 4.307388 3.973686 4.777587 33 H 4.116421 4.455205 3.594622 5.440141 5.706278 34 H 2.947665 4.204127 4.614137 4.235898 5.206708 35 H 4.580954 3.791778 4.031487 5.600544 4.956714 36 H 3.415787 2.923459 5.315198 4.191069 3.782415 37 H 4.580916 4.559251 4.307622 5.533346 5.510791 38 H 3.956544 2.865164 4.874890 5.005971 4.173299 39 H 3.341087 1.079724 6.512555 3.859349 2.144684 40 H 2.146781 3.858477 8.625575 1.078824 3.401567 41 H 3.827503 2.159807 8.835873 3.389798 1.079580 42 H 3.334737 4.694735 7.032638 4.001108 5.209350 43 H 7.531531 8.246986 2.209022 8.875347 9.505986 44 H 5.390831 4.671946 8.060217 5.861226 5.188254 45 H 9.207628 9.455092 2.734138 10.574118 10.798551 46 H 7.291357 6.512922 2.653295 8.536400 7.867843 47 H 11.198419 11.070640 4.643284 12.560338 12.448104 48 H 9.705454 8.710598 4.612887 10.921177 10.029324 21 22 23 24 25 21 C 0.000000 22 C 6.776063 0.000000 23 C 4.764640 8.792503 0.000000 24 C 7.847710 2.534265 9.728026 0.000000 25 C 2.083977 7.643999 5.216030 8.073994 0.000000 26 C 8.889429 3.026676 11.028799 1.398222 9.189521 27 C 8.047440 3.762484 9.668276 1.398191 7.930282 28 C 9.956627 4.405711 12.120126 2.416767 10.051009 29 C 9.210259 4.942936 10.891605 2.416758 8.909895 30 C 10.106951 5.207369 12.063357 2.792943 9.928152 31 C 11.354542 6.611676 13.326140 4.220454 11.030782 32 H 4.771382 4.225302 4.816049 5.677278 5.910962 33 H 3.243603 3.768904 6.091357 4.608038 3.877965 34 H 2.645235 4.380487 5.192235 5.890023 4.125361 35 H 6.308962 4.833288 5.727480 4.808708 6.486175 36 H 5.978629 5.788418 4.315949 6.335999 6.422927 37 H 6.866783 4.696298 5.918199 5.337341 7.509298 38 H 3.743982 5.581964 5.059080 5.562394 3.225330 39 H 4.678705 7.179785 3.365266 7.308236 4.239161 40 H 4.578295 8.487917 2.155553 9.943340 5.812676 41 H 5.648239 9.350617 2.135559 9.735983 5.304301 42 H 1.077201 6.800849 4.889250 8.190690 3.140516 43 H 7.491651 1.076197 9.758721 2.940267 8.426992 44 H 3.124390 8.493796 5.744424 8.685478 1.076893 45 H 9.011138 2.731417 11.279794 2.155350 9.531841 46 H 7.442551 4.017653 8.758596 2.137561 7.220185 47 H 10.805606 5.067547 13.111048 3.397111 10.958402 48 H 9.559014 5.880374 11.036035 3.397147 9.039037 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801545 6.110291 8.060309 7.484084 8.363946 33 H 5.678153 4.916147 6.773083 6.146277 6.979789 34 H 6.899080 6.377954 8.126487 7.687877 8.479667 35 H 6.150600 4.565714 7.074614 5.743851 6.905377 36 H 7.639331 6.260860 8.677019 7.486532 8.615062 37 H 6.509512 5.482649 7.585326 6.720813 7.682231 38 H 6.873387 5.226685 7.725610 6.299195 7.480141 39 H 8.690654 6.897238 9.565413 7.963980 9.247131 40 H 11.112751 10.183018 12.338489 11.505111 12.523730 41 H 11.112517 9.370716 12.031875 10.437435 11.729574 42 H 9.166629 8.548708 10.314541 9.768021 10.593261 43 H 2.920523 4.305743 4.253355 5.305681 5.289065 44 H 9.803722 8.399904 10.562405 9.268962 10.321167 45 H 1.081027 3.393032 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294539 3.328518 0.000000 34 H 9.846724 2.571636 1.773962 0.000000 35 H 8.140990 3.051660 4.215761 4.674949 0.000000 36 H 9.883074 2.508915 4.709126 4.522764 1.771593 37 H 8.980735 2.482551 4.885746 4.825140 1.768737 38 H 8.647626 4.021465 2.527248 3.475704 3.438400 39 H 10.390681 4.256097 4.486576 4.652256 3.442161 40 H 13.875108 4.513953 6.118342 4.702629 6.487298 41 H 12.865167 5.744493 6.555636 6.209513 5.500855 42 H 11.887932 4.687301 3.638437 2.544113 6.700386 43 H 6.623423 5.160312 4.587246 5.141632 5.891210 44 H 11.334471 6.845363 4.763999 5.173198 7.096407 45 H 4.572043 6.840014 5.867540 6.891164 6.631578 46 H 4.589354 5.530696 4.446773 5.899331 3.688147 47 H 2.664816 8.941157 7.651604 8.952902 8.098497 48 H 2.666825 8.004638 6.646545 8.236754 5.947109 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921013 4.783620 0.000000 39 H 3.023032 4.583703 2.405784 0.000000 40 H 5.021500 6.209480 5.975451 4.938088 0.000000 41 H 4.422097 6.188668 4.731800 2.497906 4.283761 42 H 6.214768 6.991681 4.554496 5.339735 4.212569 43 H 6.831472 5.670345 6.556920 8.231794 9.323972 44 H 7.098669 8.263759 3.744277 4.600364 6.581984 45 H 7.972335 6.748487 7.384570 9.197637 11.157183 46 H 5.406786 4.840878 4.341503 5.882858 9.420619 47 H 9.670501 8.509726 8.744761 10.619179 13.242992 48 H 7.709210 7.107610 6.403367 7.938126 11.838688 41 42 43 44 45 41 H 0.000000 42 H 6.130476 0.000000 43 H 10.389266 7.447243 0.000000 44 H 5.505678 4.152652 9.280175 0.000000 45 H 11.556796 9.167428 2.263995 10.224089 0.000000 46 H 8.351961 8.005197 4.767176 7.662477 4.279379 47 H 13.080862 11.118365 4.706552 11.477651 2.452029 48 H 10.373811 10.204592 6.322585 9.286345 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7322232187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6923872624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2935 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003559 -0.000002065 2 9 0.000000103 -0.000003743 -0.000001420 3 9 0.000000632 -0.000000391 -0.000001786 4 8 0.000000017 0.000001396 0.000000519 5 7 -0.000000659 -0.000001921 0.000002452 6 7 0.000000673 0.000000213 -0.000001174 7 7 -0.000001020 -0.000000275 0.000003508 8 7 -0.000001346 -0.000002708 0.000004389 9 7 0.000000009 0.000005641 0.000002118 10 6 0.000000124 -0.000000356 -0.000000513 11 6 0.000000489 -0.000000671 -0.000002167 12 6 -0.000000358 -0.000001961 0.000001146 13 6 0.000000335 -0.000000279 -0.000000817 14 6 0.000000952 0.000000974 -0.000003448 15 6 0.000000196 -0.000001020 -0.000001459 16 6 -0.000000019 -0.000002132 -0.000001104 17 6 0.000000135 0.000001280 -0.000000670 18 6 0.000000168 -0.000000619 -0.000000952 19 6 0.000000403 -0.000002097 -0.000001571 20 6 0.000000328 0.000001301 -0.000000826 21 6 -0.000001325 -0.000002715 0.000003534 22 6 0.000000270 -0.000002309 -0.000001483 23 6 0.000000154 -0.000000356 -0.000001868 24 6 0.000000145 0.000000698 -0.000000168 25 6 -0.000001277 -0.000000572 0.000005307 26 6 -0.000000178 0.000000024 -0.000000195 27 6 0.000000156 0.000002652 0.000000364 28 6 0.000000002 0.000001288 0.000000572 29 6 -0.000000096 0.000003889 0.000000900 30 6 -0.000000017 0.000003271 0.000000964 31 6 -0.000000298 0.000004338 0.000001797 32 1 0.000000529 -0.000001981 -0.000002804 33 1 -0.000000506 -0.000001638 0.000001672 34 1 -0.000000440 -0.000003470 0.000000598 35 1 0.000000885 0.000002328 -0.000002749 36 1 0.000001037 0.000001334 -0.000003689 37 1 0.000001269 0.000000753 -0.000004734 38 1 -0.000000442 0.000001481 0.000001808 39 1 0.000000214 0.000002596 -0.000000057 40 1 0.000000231 -0.000003433 -0.000002162 41 1 0.000000424 0.000002604 -0.000000738 42 1 -0.000000986 -0.000004564 0.000002660 43 1 0.000000022 -0.000003430 -0.000001192 44 1 -0.000001450 0.000000250 0.000005973 45 1 0.000000048 -0.000001420 -0.000000572 46 1 0.000000227 0.000003139 0.000000203 47 1 -0.000000061 0.000000790 0.000000589 48 1 0.000000079 0.000005380 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005973 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000074 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.37D-11 DEPred=-2.17D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.66346250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36247 0.63753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.700915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597297 2.605476 2 9 0 -3.552199 -0.914113 1.745975 3 9 0 -6.931264 -0.946175 -1.482614 4 8 0 -0.781812 0.289196 -1.229410 5 7 0 -2.155349 1.985557 0.792055 6 7 0 1.555552 -1.055258 0.244776 7 7 0 -1.943830 2.720329 -0.320308 8 7 0 -3.759643 3.467964 0.783496 9 7 0 8.629818 0.828513 -1.738337 10 6 0 -1.498923 -0.196712 -0.124162 11 6 0 -0.868840 -1.561521 0.269906 12 6 0 -1.356880 0.807936 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487930 -0.938988 15 6 0 0.484343 -1.383559 0.891250 16 6 0 -3.928510 -0.752164 0.455798 17 6 0 -3.410407 -0.241528 -1.794937 18 6 0 2.646544 -0.947022 1.074614 19 6 0 -5.262375 -0.941275 0.156295 20 6 0 -4.740092 -0.422347 -2.148887 21 6 0 -3.247966 2.435153 1.424845 22 6 0 2.385734 -1.203340 2.393208 23 6 0 -5.644067 -0.769094 -1.162322 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276119 26 6 0 5.115885 -0.571041 1.249859 27 6 0 4.003011 -0.208051 -0.854882 28 6 0 6.321955 -0.210228 0.681429 29 6 0 5.204990 0.153589 -1.433427 30 6 0 6.373621 0.155407 -0.667388 31 6 0 7.618539 0.526990 -1.258909 32 1 0 -1.530331 -1.997878 1.019774 33 1 0 -0.309805 1.097461 1.110617 34 1 0 -1.677521 0.381421 1.984448 35 1 0 -0.088049 -2.064612 -1.668719 36 1 0 -1.750469 -2.615707 -1.401896 37 1 0 -0.401998 -3.464936 -0.634815 38 1 0 -1.000101 1.231889 -1.316815 39 1 0 -2.680045 0.024206 -2.544443 40 1 0 -5.973702 -1.208792 0.922004 41 1 0 -5.077572 -0.298318 -3.166834 42 1 0 -3.619653 1.987718 2.331494 43 1 0 3.059521 -1.180680 3.232074 44 1 0 -3.048016 4.353611 -1.033071 45 1 0 5.093729 -0.861346 2.290941 46 1 0 3.092508 -0.211946 -1.435515 47 1 0 7.227136 -0.212426 1.271172 48 1 0 5.247069 0.436233 -2.475400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946612 3.356969 6.048019 2.974990 0.000000 6 N 2.557928 5.325658 8.661513 3.073118 4.828753 7 N 5.862467 4.479458 6.298310 2.843793 1.349808 8 N 7.011560 4.491325 5.888893 4.798315 2.184344 9 N 9.333278 12.789790 15.664041 9.440798 11.138289 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550770 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172315 6.371269 2.792284 4.991860 15 C 1.745330 4.152663 7.798574 2.983029 4.281210 16 C 5.202573 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235081 9.913315 4.311658 5.633653 19 C 6.509654 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788273 3.378353 5.783890 4.210952 1.340288 22 C 1.712068 5.980101 10.094284 5.038291 5.775309 23 C 7.453293 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603881 11.055696 5.099754 6.617468 25 C 6.978934 4.982171 6.172247 4.057857 2.082776 26 C 4.700953 8.689046 12.358840 6.455201 7.721181 27 C 4.959420 8.021483 10.977124 4.825149 6.741641 28 C 6.071266 9.956286 13.448885 7.373211 8.757762 29 C 6.274980 9.377470 12.186080 5.991812 7.904649 30 C 6.752638 10.270837 13.375277 7.178718 8.844363 31 C 8.176439 11.657250 14.625902 8.403768 10.092708 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253330 3.868234 7.398987 2.520280 2.072735 34 H 3.180016 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998412 6.936506 2.492932 5.170397 36 H 4.823353 4.006338 5.443756 3.067003 5.113607 37 H 3.908478 4.700917 7.049413 3.819857 5.900684 38 H 5.137406 4.527605 6.320613 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905691 40 H 6.925847 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645760 2.961082 5.841397 4.859872 2.124632 43 H 2.445002 6.781917 11.049844 6.068049 6.570664 44 H 7.934092 5.977141 6.585548 4.657649 3.120195 45 H 4.433385 8.663247 12.603467 6.945402 7.930994 46 H 4.880083 7.400476 10.050737 3.912030 6.109918 47 H 6.772712 10.812579 14.442368 8.405224 9.648404 48 H 7.094060 9.852439 12.296685 6.158045 8.238474 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834750 12.916079 0.000000 10 C 3.194218 2.957286 4.400517 10.307669 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547426 2.418460 3.593634 10.365669 1.543370 13 C 4.628601 3.288609 4.147155 11.729997 1.526363 14 C 2.979496 5.373906 6.881706 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840631 2.524483 16 C 5.496483 4.074248 4.236198 12.846181 2.558862 17 C 5.429855 3.619113 4.531072 12.087813 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964599 4.700317 14.132050 3.846636 20 C 6.765008 4.586850 4.969373 13.434571 3.828263 21 C 6.053867 2.197193 1.319030 12.396321 3.519274 22 C 2.308005 6.442319 7.885297 7.758007 4.737194 23 C 7.341412 5.155271 5.028909 14.374559 4.311337 24 C 2.445363 6.791905 8.700650 5.379526 5.486836 25 C 6.483748 1.320611 1.351415 11.977004 4.057462 26 C 3.731036 7.945950 9.762482 4.820352 6.766368 27 C 2.813728 6.650271 8.743922 4.823101 5.550257 28 C 4.860385 8.826939 10.732107 3.501497 7.862270 29 C 4.194768 7.676771 9.811446 3.503990 6.839541 30 C 5.050895 8.710871 10.759234 2.586587 7.899115 31 C 6.443942 9.855486 11.928275 1.159075 9.216262 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977152 2.711325 4.198532 9.386465 2.147921 34 H 3.942494 3.294436 3.912066 10.968148 2.193712 35 H 2.716925 5.306392 7.078372 9.185654 2.804509 36 H 4.009527 5.447981 6.769325 10.941948 2.747256 37 H 3.226799 6.382293 7.832655 10.061072 3.485010 38 H 3.768417 2.024624 4.126307 9.647577 1.926692 39 H 5.185100 3.571816 4.909193 11.367045 2.702149 40 H 7.561209 5.763784 5.176224 14.983018 4.705574 41 H 7.497358 5.199546 5.614884 13.827614 4.698394 42 H 6.355851 3.221359 2.146397 12.959816 3.911455 43 H 3.346880 7.271232 8.608509 7.731109 5.745601 44 H 7.216758 2.096394 2.142592 12.218655 4.891957 45 H 4.091833 8.317106 9.969830 5.620910 7.052484 46 H 2.428330 5.933517 8.088122 5.642346 4.775051 47 H 5.825008 9.759122 11.597086 3.479686 8.836928 48 H 4.821950 7.846690 10.046524 3.484271 7.171982 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480135 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371334 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429973 5.995701 5.366322 22 C 3.902430 4.459461 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914443 5.501164 6.979115 5.285138 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621390 8.269687 6.568714 4.715927 27 C 5.179958 5.774662 6.983548 5.293209 4.100222 28 C 7.328225 7.754281 9.364841 7.626029 5.958057 29 C 6.537152 7.042602 8.246569 6.554543 5.481920 30 C 7.501973 7.943395 9.359986 7.624924 6.283419 31 C 8.873261 9.269119 10.655312 8.922726 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146343 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538925 4.878436 40 H 5.158417 5.039433 3.415549 5.669539 6.460483 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941075 2.860607 3.749418 6.231309 5.502963 43 H 4.934725 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334593 6.779727 8.538658 6.892042 4.845439 46 H 4.519081 5.192252 6.137607 4.513436 3.686330 47 H 8.268459 8.647569 10.346989 8.606375 6.854279 48 H 6.995146 7.489989 8.494205 6.867031 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190227 6.804926 4.131263 4.812827 22 C 6.620180 7.215323 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705524 1.466535 9.215931 9.074609 25 C 4.521432 4.155536 7.319581 5.120159 4.788859 26 C 9.080992 9.059637 2.503940 10.442282 10.426594 27 C 8.057479 7.472857 2.471646 9.349197 8.840940 28 C 10.267260 10.042522 3.769099 11.619248 11.420358 29 C 9.370719 8.632026 3.747967 10.643856 9.987404 30 C 10.402842 9.856780 4.259228 11.716551 11.226899 31 C 11.743542 11.068676 5.686719 13.041340 12.426949 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455207 3.594608 5.440141 5.706279 34 H 2.947666 4.204130 4.614120 4.235900 5.206711 35 H 4.580964 3.791784 4.031487 5.600555 4.956723 36 H 3.415799 2.923457 5.315199 4.191082 3.782416 37 H 4.580923 4.559250 4.307627 5.533352 5.510791 38 H 3.956539 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694758 7.032616 4.001129 5.209377 43 H 7.531528 8.246988 2.209022 8.875342 9.505986 44 H 5.390820 4.671945 8.060215 5.861212 5.188251 45 H 9.207631 9.455100 2.734137 10.574120 10.798557 46 H 7.291336 6.512907 2.653294 8.536384 7.867833 47 H 11.198418 11.070645 4.643284 12.560337 12.448109 48 H 9.705434 8.710584 4.612886 10.921161 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764655 8.792501 0.000000 24 C 7.847683 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216026 8.073978 0.000000 26 C 8.889422 3.026677 11.028800 1.398222 9.189530 27 C 8.047382 3.762482 9.668268 1.398191 7.930228 28 C 9.956611 4.405712 12.120126 2.416767 10.051008 29 C 9.210196 4.942934 10.891597 2.416757 8.909835 30 C 10.106909 5.207368 12.063353 2.792942 9.928119 31 C 11.354494 6.611675 13.326135 4.220453 11.030743 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768907 6.091357 4.608013 3.877967 34 H 2.645235 4.380479 5.192238 5.889998 4.125361 35 H 6.308970 4.833285 5.727490 4.808711 6.486179 36 H 5.978641 5.788417 4.315957 6.336003 6.422928 37 H 6.866788 4.696295 5.918202 5.337352 7.509299 38 H 3.743987 5.581978 5.059073 5.562393 3.225333 39 H 4.678723 7.179789 3.365265 7.308237 4.239170 40 H 4.578300 8.487912 2.155553 9.943334 5.812664 41 H 5.648260 9.350619 2.135559 9.735985 5.304307 42 H 1.077201 6.800834 4.889276 8.190658 3.140515 43 H 7.491643 1.076197 9.758718 2.940266 8.426999 44 H 3.124390 8.493805 5.744414 8.685466 1.076893 45 H 9.011155 2.731420 11.279797 2.155350 9.531876 46 H 7.442473 4.017649 8.758584 2.137561 7.220104 47 H 10.805602 5.067548 13.111050 3.397111 10.958416 48 H 9.558933 5.880372 11.036024 3.397147 9.038953 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801543 6.110294 8.060308 7.484086 8.363946 33 H 5.678151 4.916089 6.773071 6.146219 6.979752 34 H 6.899070 6.377909 8.126471 7.687830 8.479634 35 H 6.150592 4.565733 7.074609 5.743869 6.905384 36 H 7.639325 6.260876 8.677016 7.486548 8.615069 37 H 6.509505 5.482685 7.585326 6.720849 7.682249 38 H 6.873402 5.226657 7.725619 6.299165 7.480130 39 H 8.690660 6.897231 9.565418 7.963973 9.247130 40 H 11.112748 10.183006 12.338484 11.505098 12.523721 41 H 11.112521 9.370713 12.031879 10.437433 11.729574 42 H 9.166614 8.548650 10.314517 9.767957 10.593214 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803736 8.399851 10.562409 9.268903 10.321137 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294499 3.328522 0.000000 34 H 9.846689 2.571638 1.773962 0.000000 35 H 8.140997 3.051660 4.215755 4.674947 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527252 3.475705 3.438399 39 H 10.390679 4.256090 4.486577 4.652258 3.442164 40 H 13.875098 4.513952 6.118342 4.702631 6.487310 41 H 12.865168 5.744485 6.555638 6.209517 5.500862 42 H 11.887879 4.687308 3.638433 2.544113 6.700396 43 H 6.623421 5.160313 4.587250 5.141624 5.891206 44 H 11.334435 6.845360 4.764001 5.173197 7.096410 45 H 4.572043 6.840011 5.867561 6.891171 6.631560 46 H 4.589354 5.530699 4.446692 5.899272 3.688183 47 H 2.664816 8.941155 7.651605 8.952895 8.098486 48 H 2.666825 8.004641 6.646471 8.236697 5.947137 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023022 4.583698 2.405781 0.000000 40 H 5.021515 6.209489 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731794 2.497905 4.283761 42 H 6.214787 6.991690 4.554502 5.339757 4.212587 43 H 6.831471 5.670342 6.556936 8.231799 9.323966 44 H 7.098666 8.263758 3.744278 4.600369 6.581967 45 H 7.972320 6.748463 7.384599 9.197647 11.157184 46 H 5.406813 4.840933 4.341451 5.882844 9.420603 47 H 9.670493 8.509718 8.744778 10.619187 13.242990 48 H 7.709233 7.107659 6.403321 7.938114 11.838672 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389267 7.447225 0.000000 44 H 5.505678 4.152652 9.280186 0.000000 45 H 11.556803 9.167434 2.264003 10.224131 0.000000 46 H 8.351954 8.005123 4.767171 7.662396 4.279379 47 H 13.080868 11.118352 4.706555 11.477672 2.452029 48 H 10.373806 10.204513 6.322581 9.286258 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327808434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929448901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000003389 -0.000001963 2 9 0.000000109 -0.000003716 -0.000001500 3 9 0.000000481 -0.000000400 -0.000001880 4 8 0.000000007 0.000001395 0.000000472 5 7 -0.000000910 -0.000001946 0.000002827 6 7 0.000000334 0.000000211 -0.000001190 7 7 -0.000000886 -0.000000254 0.000003741 8 7 -0.000001315 -0.000002537 0.000004660 9 7 -0.000000179 0.000005515 0.000002205 10 6 0.000000049 -0.000000381 -0.000000241 11 6 0.000000451 -0.000000680 -0.000002170 12 6 -0.000000440 -0.000001965 0.000001147 13 6 0.000000170 -0.000000391 -0.000000642 14 6 0.000000955 0.000001052 -0.000003416 15 6 0.000000433 -0.000001068 -0.000001745 16 6 0.000000087 -0.000002067 -0.000001321 17 6 0.000000235 0.000001300 -0.000000545 18 6 0.000000097 -0.000000564 -0.000000942 19 6 0.000000325 -0.000002094 -0.000001744 20 6 0.000000266 0.000001303 -0.000000920 21 6 -0.000001049 -0.000003094 0.000003201 22 6 0.000000137 -0.000002526 -0.000001240 23 6 0.000000362 -0.000000408 -0.000001414 24 6 0.000000149 0.000000729 -0.000000250 25 6 -0.000001421 -0.000000590 0.000004927 26 6 0.000000065 0.000000084 -0.000000111 27 6 0.000000117 0.000002635 0.000000246 28 6 -0.000000025 0.000001330 0.000000461 29 6 0.000000101 0.000003870 0.000000923 30 6 -0.000000016 0.000003223 0.000001017 31 6 -0.000000137 0.000004491 0.000001705 32 1 0.000000564 -0.000001985 -0.000002795 33 1 -0.000000535 -0.000001664 0.000001662 34 1 -0.000000374 -0.000003382 0.000000500 35 1 0.000000871 0.000002309 -0.000002746 36 1 0.000001032 0.000001336 -0.000003697 37 1 0.000001271 0.000000739 -0.000004744 38 1 -0.000000359 0.000001528 0.000001775 39 1 0.000000237 0.000002618 -0.000000116 40 1 0.000000320 -0.000003430 -0.000002178 41 1 0.000000394 0.000002628 -0.000000803 42 1 -0.000000968 -0.000004556 0.000002527 43 1 0.000000050 -0.000003441 -0.000001190 44 1 -0.000001486 0.000000352 0.000005945 45 1 0.000000028 -0.000001386 -0.000000527 46 1 0.000000181 0.000003114 0.000000181 47 1 -0.000000105 0.000000808 0.000000596 48 1 0.000000054 0.000005344 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -8.91D-11 DEPred=-3.70D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.01192388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 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-0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.844622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597290 2.605474 2 9 0 -3.552200 -0.914121 1.745972 3 9 0 -6.931262 -0.946177 -1.482618 4 8 0 -0.781813 0.289204 -1.229407 5 7 0 -2.155355 1.985556 0.792062 6 7 0 1.555553 -1.055256 0.244774 7 7 0 -1.943834 2.720333 -0.320297 8 7 0 -3.759652 3.467959 0.783505 9 7 0 8.629825 0.828495 -1.738340 10 6 0 -1.498923 -0.196709 -0.124161 11 6 0 -0.868839 -1.561518 0.269903 12 6 0 -1.356883 0.807935 1.038811 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773297 -2.487924 -0.938994 15 6 0 0.484345 -1.383556 0.891247 16 6 0 -3.928510 -0.752167 0.455796 17 6 0 -3.410407 -0.241522 -1.794936 18 6 0 2.646546 -0.947019 1.074612 19 6 0 -5.262375 -0.941280 0.156291 20 6 0 -4.740092 -0.422341 -2.148888 21 6 0 -3.247974 2.435147 1.424851 22 6 0 2.385734 -1.203335 2.393206 23 6 0 -5.644067 -0.769094 -1.162325 24 6 0 3.940041 -0.573321 0.493282 25 6 0 -2.930808 3.596656 -0.276107 26 6 0 5.115883 -0.571019 1.249864 27 6 0 4.003019 -0.208076 -0.854890 28 6 0 6.321954 -0.210210 0.681434 29 6 0 5.204998 0.153559 -1.433436 30 6 0 6.373625 0.155399 -0.667390 31 6 0 7.618544 0.526977 -1.258912 32 1 0 -1.530329 -1.997878 1.019770 33 1 0 -0.309809 1.097463 1.110623 34 1 0 -1.677525 0.381417 1.984451 35 1 0 -0.088048 -2.064602 -1.668724 36 1 0 -1.750467 -2.615701 -1.401901 37 1 0 -0.401994 -3.464929 -0.634824 38 1 0 -1.000101 1.231897 -1.316807 39 1 0 -2.680045 0.024217 -2.544441 40 1 0 -5.973702 -1.208802 0.921999 41 1 0 -5.077572 -0.298309 -3.166835 42 1 0 -3.619663 1.987707 2.331497 43 1 0 3.059521 -1.180676 3.232073 44 1 0 -3.048022 4.353615 -1.033056 45 1 0 5.093723 -0.861303 2.290952 46 1 0 3.092519 -0.211987 -1.435528 47 1 0 7.227131 -0.212391 1.271182 48 1 0 5.247081 0.436184 -2.475413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673637 0.000000 4 O 4.534357 4.239801 6.277421 0.000000 5 N 4.946606 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325660 8.661514 3.073120 4.828758 7 N 5.862460 4.479460 6.298312 2.843794 1.349808 8 N 7.011555 4.491325 5.888890 4.798315 2.184344 9 N 9.333279 12.789796 15.664045 9.440804 11.138305 10 C 3.794054 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550765 2.878362 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952970 4.172313 6.371267 2.792284 4.991859 15 C 1.745331 4.152664 7.798575 2.983028 4.281211 16 C 5.202571 1.353659 3.579331 3.718341 3.279068 17 C 6.194439 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235082 9.913316 4.311658 5.633656 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596523 21 C 5.788268 3.378352 5.783886 4.210951 1.340287 22 C 1.712068 5.980102 10.094284 5.038289 5.775308 23 C 7.453292 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603883 11.055697 5.099756 6.617474 25 C 6.978928 4.982173 6.172247 4.057857 2.082776 26 C 4.700953 8.689045 12.358840 6.455198 7.721176 27 C 4.959421 8.021490 10.977128 4.825160 6.741664 28 C 6.071266 9.956287 13.448885 7.373211 8.757762 29 C 6.274981 9.377478 12.186085 5.991823 7.904673 30 C 6.752639 10.270842 13.375279 7.178723 8.844376 31 C 8.176440 11.657256 14.625905 8.403774 10.092723 32 H 2.792566 2.406213 6.044676 3.293906 4.038596 33 H 3.253323 3.868234 7.398987 2.520280 2.072735 34 H 3.180012 2.291222 6.433105 3.337617 2.055085 35 H 4.377394 4.998410 6.936504 2.492932 5.170397 36 H 4.823354 4.006335 5.443755 3.067004 5.113607 37 H 3.908483 4.700915 7.049412 3.819857 5.900684 38 H 5.137400 4.527606 6.320615 0.971575 2.519910 39 H 6.387570 4.477586 4.487982 2.324396 3.905689 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292876 5.180893 2.586984 4.748930 5.424782 42 H 5.645756 2.961080 5.841390 4.859871 2.124632 43 H 2.445002 6.781917 11.049844 6.068047 6.570662 44 H 7.934086 5.977143 6.585549 4.657650 3.120195 45 H 4.433384 8.663243 12.603465 6.945396 7.930978 46 H 4.880084 7.400488 10.050743 3.912048 6.109953 47 H 6.772711 10.812577 14.442367 8.405220 9.648397 48 H 7.094061 9.852450 12.296691 6.158060 8.238508 6 7 8 9 10 6 N 0.000000 7 N 5.178812 0.000000 8 N 7.000080 2.252669 0.000000 9 N 7.584628 10.834766 12.916099 0.000000 10 C 3.194221 2.957287 4.400516 10.307675 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547431 2.418460 3.593634 10.365681 1.543369 13 C 4.628602 3.288611 4.147153 11.730003 1.526363 14 C 2.979494 5.373908 6.881704 10.002815 2.537745 15 C 1.293521 4.919939 6.446729 8.840631 2.524483 16 C 5.496484 4.074251 4.236198 12.846186 2.558862 17 C 5.429857 3.619114 4.531068 12.087817 2.539147 18 C 1.374995 6.038777 7.785637 6.845786 4.380061 19 C 6.819455 4.964601 4.700315 14.132054 3.846636 20 C 6.765009 4.586852 4.969369 13.434575 3.828263 21 C 6.053872 2.197193 1.319030 12.396339 3.519273 22 C 2.308005 6.442316 7.885296 7.758008 4.737193 23 C 7.341413 5.155273 5.028906 14.374563 4.311337 24 C 2.445363 6.791911 8.700657 5.379527 5.486839 25 C 6.483753 1.320611 1.351415 11.977023 4.057462 26 C 3.731037 7.945943 9.762477 4.820352 6.766367 27 C 2.813728 6.650295 8.743948 4.823101 5.550267 28 C 4.860386 8.826936 10.732108 3.501497 7.862270 29 C 4.194767 7.676797 9.811474 3.503990 6.839551 30 C 5.050896 8.710883 10.759250 2.586587 7.899120 31 C 6.443942 9.855500 11.928294 1.159075 9.216268 32 H 3.318407 4.922223 5.907713 10.900655 2.133958 33 H 2.977158 2.711324 4.198532 9.386479 2.147921 34 H 3.942499 3.294436 3.912067 10.968159 2.193712 35 H 2.716925 5.306392 7.078370 9.185651 2.804509 36 H 4.009526 5.447983 6.769323 10.941945 2.747256 37 H 3.226795 6.382294 7.832653 10.061064 3.485010 38 H 3.768418 2.024625 4.126306 9.647586 1.926692 39 H 5.185101 3.571816 4.909189 11.367050 2.702150 40 H 7.561209 5.763786 5.176223 14.983023 4.705574 41 H 7.497359 5.199547 5.614879 13.827618 4.698394 42 H 6.355856 3.221359 2.146397 12.959835 3.911453 43 H 3.346880 7.271228 8.608508 7.731110 5.745599 44 H 7.216762 2.096394 2.142592 12.218675 4.891957 45 H 4.091834 8.317088 9.969812 5.620910 7.052478 46 H 2.428329 5.933556 8.088161 5.642345 4.775066 47 H 5.825009 9.759113 11.597078 3.479687 8.836926 48 H 4.821949 7.846727 10.046564 3.484271 7.171996 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861820 4.479012 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371337 5.852677 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872738 5.810383 20 C 4.704771 4.808441 2.431123 4.633134 6.120547 21 C 4.792444 2.524494 3.429971 5.995699 5.366323 22 C 3.902430 4.459460 6.131047 4.767935 2.429741 23 C 5.047971 5.070697 2.785001 5.169976 6.492469 24 C 4.914444 5.501170 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150488 26 C 6.144779 6.621387 8.269686 6.568718 4.715927 27 C 5.179958 5.774680 6.983556 5.293201 4.100221 28 C 7.328226 7.754282 9.364841 7.626031 5.958057 29 C 6.537152 7.042621 8.246577 6.554535 5.481920 30 C 7.501974 7.943405 9.359991 7.624921 6.283419 31 C 8.873261 9.269130 10.655317 8.922723 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714525 1.085801 2.893617 4.194910 2.997316 35 H 2.149651 4.146343 3.530748 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745831 3.730909 39 H 3.703452 3.899317 2.122760 3.538926 4.878436 40 H 5.158416 5.039433 3.415549 5.669537 6.460483 41 H 5.578557 5.723177 3.413903 5.318315 6.969986 42 H 4.941073 2.860607 3.749414 6.231306 5.502964 43 H 4.934724 5.316916 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786204 7.210401 7.006832 45 H 6.334595 6.779715 8.538654 6.892051 4.845440 46 H 4.519080 5.192280 6.137618 4.513421 3.686330 47 H 8.268460 8.647564 10.346987 8.606380 6.854280 48 H 6.995145 7.490015 8.494215 6.867019 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380095 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400172 4.190224 6.804930 4.131261 4.812823 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870672 7.705525 1.466535 9.215933 9.074611 25 C 4.521433 4.155535 7.319584 5.120160 4.788858 26 C 9.080991 9.059636 2.503940 10.442281 10.426594 27 C 8.057486 7.472863 2.471647 9.349203 8.840946 28 C 10.267261 10.042522 3.769099 11.619248 11.420358 29 C 9.370726 8.632032 3.747968 10.643863 9.987410 30 C 10.402846 9.856784 4.259228 11.716555 11.226902 31 C 11.743547 11.068680 5.686719 13.041344 12.426952 32 H 2.760640 3.813404 4.307388 3.973684 4.777582 33 H 4.116421 4.455206 3.594612 5.440141 5.706279 34 H 2.947666 4.204129 4.614123 4.235900 5.206711 35 H 4.580962 3.791783 4.031487 5.600553 4.956721 36 H 3.415796 2.923457 5.315199 4.191079 3.782416 37 H 4.580921 4.559250 4.307626 5.533351 5.510791 38 H 3.956540 2.865160 4.874895 5.005966 4.173295 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334749 4.694753 7.032620 4.001124 5.209371 43 H 7.531527 8.246987 2.209022 8.875342 9.505986 44 H 5.390822 4.671945 8.060217 5.861214 5.188251 45 H 9.207627 9.455096 2.734138 10.574117 10.798555 46 H 7.291347 6.512917 2.653294 8.536393 7.867841 47 H 11.198417 11.070644 4.643284 12.560336 12.448108 48 H 9.705444 8.710593 4.612886 10.921170 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764651 8.792501 0.000000 24 C 7.847691 2.534265 9.728025 0.000000 25 C 2.083977 7.644002 5.216026 8.073985 0.000000 26 C 8.889419 3.026676 11.028799 1.398222 9.189524 27 C 8.047406 3.762483 9.668274 1.398191 7.930254 28 C 9.956612 4.405711 12.120126 2.416767 10.051006 29 C 9.210222 4.942935 10.891602 2.416757 8.909864 30 C 10.106923 5.207368 12.063356 2.792942 9.928134 31 C 11.354511 6.611675 13.326139 4.220454 11.030760 32 H 4.771384 4.225302 4.816045 5.677279 5.910960 33 H 3.243602 3.768905 6.091357 4.608020 3.877966 34 H 2.645235 4.380479 5.192238 5.890004 4.125361 35 H 6.308968 4.833286 5.727488 4.808710 6.486178 36 H 5.978638 5.788418 4.315955 6.336002 6.422927 37 H 6.866787 4.696297 5.918201 5.337349 7.509299 38 H 3.743987 5.581974 5.059075 5.562395 3.225333 39 H 4.678719 7.179789 3.365266 7.308239 4.239168 40 H 4.578298 8.487912 2.155553 9.943335 5.812666 41 H 5.648255 9.350618 2.135559 9.735986 5.304305 42 H 1.077201 6.800835 4.889270 8.190667 3.140515 43 H 7.491643 1.076197 9.758718 2.940267 8.426996 44 H 3.124390 8.493803 5.744416 8.685473 1.076893 45 H 9.011139 2.731419 11.279794 2.155350 9.531857 46 H 7.442509 4.017651 8.758592 2.137561 7.220144 47 H 10.805596 5.067547 13.111049 3.397111 10.958407 48 H 9.558969 5.880373 11.036032 3.397147 9.038994 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484085 8.363946 33 H 5.678147 4.916112 6.773072 6.146242 6.979764 34 H 6.899068 6.377925 8.126471 7.687847 8.479644 35 H 6.150597 4.565725 7.074612 5.743861 6.905382 36 H 7.639329 6.260869 8.677019 7.486541 8.615067 37 H 6.509511 5.482669 7.585329 6.720834 7.682243 38 H 6.873396 5.226672 7.725616 6.299181 7.480136 39 H 8.690659 6.897237 9.565417 7.963979 9.247133 40 H 11.112747 10.183012 12.338485 11.505105 12.523725 41 H 11.112521 9.370718 12.031879 10.437438 11.729577 42 H 9.166612 8.548673 10.314519 9.767982 10.593229 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803729 8.399878 10.562407 9.268933 10.321152 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294512 3.328522 0.000000 34 H 9.846699 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215756 4.674947 0.000000 36 H 9.883079 2.508916 4.709125 4.522766 1.771593 37 H 8.980749 2.482551 4.885745 4.825138 1.768737 38 H 8.647619 4.021465 2.527250 3.475705 3.438399 39 H 10.390683 4.256092 4.486577 4.652258 3.442164 40 H 13.875102 4.513952 6.118342 4.702631 6.487307 41 H 12.865171 5.744487 6.555637 6.209516 5.500861 42 H 11.887896 4.687306 3.638434 2.544113 6.700394 43 H 6.623422 5.160312 4.587249 5.141624 5.891208 44 H 11.334452 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840013 5.867546 6.891161 6.631570 46 H 4.589354 5.530698 4.446727 5.899296 3.688166 47 H 2.664816 8.941156 7.651599 8.952891 8.098493 48 H 2.666825 8.004639 6.646501 8.236720 5.947124 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921007 4.783619 0.000000 39 H 3.023024 4.583699 2.405782 0.000000 40 H 5.021512 6.209487 5.975447 4.938088 0.000000 41 H 4.422095 6.188666 4.731796 2.497905 4.283761 42 H 6.214782 6.991688 4.554501 5.339752 4.212583 43 H 6.831471 5.670343 6.556932 8.231798 9.323966 44 H 7.098666 8.263758 3.744278 4.600368 6.581970 45 H 7.972328 6.748477 7.384586 9.197643 11.157181 46 H 5.406800 4.840907 4.341478 5.882854 9.420611 47 H 9.670499 8.509725 8.744771 10.619186 13.242989 48 H 7.709223 7.107637 6.403344 7.938124 11.838680 41 42 43 44 45 41 H 0.000000 42 H 6.130499 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505677 4.152652 9.280183 0.000000 45 H 11.556801 9.167421 2.263998 10.224110 0.000000 46 H 8.351961 8.005156 4.767174 7.662437 4.279379 47 H 13.080867 11.118347 4.706553 11.477661 2.452029 48 H 10.373813 10.204547 6.322583 9.286302 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7325656973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927297437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000003461 -0.000002085 2 9 0.000000111 -0.000003738 -0.000001449 3 9 0.000000478 -0.000000405 -0.000001850 4 8 0.000000002 0.000001469 0.000000495 5 7 -0.000000693 -0.000001846 0.000002571 6 7 0.000000425 0.000000217 -0.000001147 7 7 -0.000001081 -0.000000249 0.000003666 8 7 -0.000001361 -0.000002447 0.000004517 9 7 -0.000000053 0.000005588 0.000002161 10 6 0.000000053 -0.000000358 -0.000000353 11 6 0.000000524 -0.000000688 -0.000002115 12 6 -0.000000384 -0.000001944 0.000001166 13 6 0.000000212 -0.000000333 -0.000000832 14 6 0.000000951 0.000001021 -0.000003422 15 6 0.000000218 -0.000001068 -0.000001632 16 6 0.000000195 -0.000002059 -0.000001206 17 6 0.000000191 0.000001281 -0.000000570 18 6 0.000000264 -0.000000594 -0.000000893 19 6 0.000000268 -0.000002118 -0.000001629 20 6 0.000000386 0.000001320 -0.000000885 21 6 -0.000001192 -0.000003077 0.000003362 22 6 0.000000205 -0.000002406 -0.000001390 23 6 0.000000294 -0.000000367 -0.000001716 24 6 0.000000097 0.000000702 -0.000000220 25 6 -0.000001220 -0.000000699 0.000005045 26 6 -0.000000052 0.000000053 -0.000000153 27 6 0.000000144 0.000002638 0.000000338 28 6 -0.000000013 0.000001296 0.000000522 29 6 0.000000005 0.000003891 0.000000899 30 6 0.000000002 0.000003243 0.000001010 31 6 -0.000000246 0.000004414 0.000001730 32 1 0.000000561 -0.000001983 -0.000002806 33 1 -0.000000542 -0.000001667 0.000001670 34 1 -0.000000408 -0.000003418 0.000000556 35 1 0.000000873 0.000002311 -0.000002754 36 1 0.000001046 0.000001339 -0.000003689 37 1 0.000001266 0.000000751 -0.000004745 38 1 -0.000000382 0.000001454 0.000001792 39 1 0.000000188 0.000002595 -0.000000043 40 1 0.000000254 -0.000003443 -0.000002129 41 1 0.000000405 0.000002611 -0.000000745 42 1 -0.000001011 -0.000004599 0.000002648 43 1 0.000000042 -0.000003433 -0.000001190 44 1 -0.000001477 0.000000315 0.000005970 45 1 0.000000042 -0.000001408 -0.000000552 46 1 0.000000195 0.000003135 0.000000178 47 1 -0.000000088 0.000000793 0.000000592 48 1 0.000000060 0.000005368 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005970 RMS 0.000001942 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 0.000000037 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.59D-11 DEPred=-1.84D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.21760899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13455 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.733923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597314 2.605477 2 9 0 -3.552196 -0.914091 1.745981 3 9 0 -6.931269 -0.946170 -1.482598 4 8 0 -0.781812 0.289178 -1.229423 5 7 0 -2.155335 1.985558 0.792037 6 7 0 1.555548 -1.055262 0.244780 7 7 0 -1.943825 2.720317 -0.320336 8 7 0 -3.759620 3.467974 0.783482 9 7 0 8.629805 0.828553 -1.738324 10 6 0 -1.498920 -0.196719 -0.124169 11 6 0 -0.868843 -1.561528 0.269908 12 6 0 -1.356868 0.807936 1.038793 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773303 -2.487945 -0.938980 15 6 0 0.484340 -1.383567 0.891253 16 6 0 -3.928509 -0.752152 0.455804 17 6 0 -3.410409 -0.241545 -1.794937 18 6 0 2.646541 -0.947030 1.074617 19 6 0 -5.262376 -0.941261 0.156306 20 6 0 -4.740096 -0.422361 -2.148883 21 6 0 -3.247941 2.435168 1.424837 22 6 0 2.385732 -1.203353 2.393210 23 6 0 -5.644071 -0.769092 -1.162312 24 6 0 3.940034 -0.573321 0.493289 25 6 0 -2.930790 3.596650 -0.276143 26 6 0 5.115888 -0.571086 1.249851 27 6 0 4.002996 -0.208000 -0.854864 28 6 0 6.321956 -0.210262 0.681424 29 6 0 5.204972 0.153651 -1.433407 30 6 0 6.373611 0.155427 -0.667379 31 6 0 7.618527 0.527020 -1.258898 32 1 0 -1.530336 -1.997878 1.019778 33 1 0 -0.309792 1.097458 1.110595 34 1 0 -1.677506 0.381428 1.984439 35 1 0 -0.088050 -2.064634 -1.668712 36 1 0 -1.750473 -2.615720 -1.401890 37 1 0 -0.402008 -3.464951 -0.634800 38 1 0 -1.000103 1.231869 -1.316836 39 1 0 -2.680047 0.024178 -2.544448 40 1 0 -5.973703 -1.208765 0.922019 41 1 0 -5.077578 -0.298342 -3.166830 42 1 0 -3.619620 1.987746 2.331495 43 1 0 3.059519 -1.180692 3.232076 44 1 0 -3.048009 4.353598 -1.033103 45 1 0 5.093740 -0.861436 2.290921 46 1 0 3.092487 -0.211863 -1.435487 47 1 0 7.227143 -0.212494 1.271157 48 1 0 5.247044 0.436336 -2.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946624 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828741 7 N 5.862482 4.479447 6.298300 2.843792 1.349808 8 N 7.011569 4.491317 5.888901 4.798320 2.184344 9 N 9.333277 12.789775 15.664037 9.440786 11.138251 10 C 3.794064 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550781 2.878360 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371273 2.792283 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202574 1.353659 3.579331 3.718342 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235075 9.913314 4.311660 5.633644 19 C 6.509654 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788280 3.378349 5.783903 4.210957 1.340288 22 C 1.712068 5.980098 10.094282 5.038298 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055694 5.099751 6.617450 25 C 6.978947 4.982160 6.172243 4.057859 2.082776 26 C 4.700953 8.689043 12.358841 6.455208 7.721186 27 C 4.959418 8.021464 10.977117 4.825129 6.741589 28 C 6.071266 9.956281 13.448885 7.373214 8.757758 29 C 6.274979 9.377451 12.186073 5.991791 7.904595 30 C 6.752637 10.270824 13.375273 7.178709 8.844332 31 C 8.176438 11.657236 14.625898 8.403757 10.092673 32 H 2.792565 2.406217 6.044671 3.293906 4.038596 33 H 3.253347 3.868233 7.398988 2.520278 2.072735 34 H 3.180022 2.291221 6.433108 3.337616 2.055085 35 H 4.377386 4.998419 6.936515 2.492932 5.170398 36 H 4.823349 4.006350 5.443763 3.066999 5.113609 37 H 3.908468 4.700925 7.049416 3.819857 5.900684 38 H 5.137422 4.527601 6.320606 0.971575 2.519912 39 H 6.387575 4.477586 4.487982 2.324396 3.905698 40 H 6.925846 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424789 42 H 5.645762 2.961085 5.841420 4.859879 2.124633 43 H 2.445002 6.781912 11.049842 6.068057 6.570665 44 H 7.934106 5.977128 6.585537 4.657650 3.120195 45 H 4.433385 8.663252 12.603470 6.945418 7.931022 46 H 4.880080 7.400451 10.050726 3.911993 6.109841 47 H 6.772713 10.812578 14.442370 8.405232 9.648413 48 H 7.094058 9.852415 12.296675 6.158014 8.238401 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584627 10.834718 12.916033 0.000000 10 C 3.194213 2.957283 4.400519 10.307655 0.000000 11 C 2.476814 4.454006 5.823766 9.998490 1.554026 12 C 3.547412 2.418460 3.593634 10.365638 1.543370 13 C 4.628598 3.288602 4.147160 11.729987 1.526363 14 C 2.979499 5.373903 6.881711 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074237 4.236197 12.846170 2.558862 17 C 5.429854 3.619109 4.531085 12.087807 2.539147 18 C 1.374995 6.038774 7.785623 6.845785 4.380057 19 C 6.819451 4.964587 4.700317 14.132040 3.846636 20 C 6.765007 4.586844 4.969387 13.434567 3.828263 21 C 6.053854 2.197193 1.319030 12.396275 3.519278 22 C 2.308005 6.442327 7.885295 7.758006 4.737197 23 C 7.341411 5.155261 5.028916 14.374553 4.311337 24 C 2.445362 6.791895 8.700629 5.379526 5.486830 25 C 6.483739 1.320611 1.351415 11.976965 4.057462 26 C 3.731034 7.945965 9.762487 4.820352 6.766370 27 C 2.813729 6.650221 8.743865 4.823101 5.550237 28 C 4.860384 8.826944 10.732102 3.501497 7.862269 29 C 4.194768 7.676718 9.811384 3.503990 6.839521 30 C 5.050894 8.710846 10.759198 2.586587 7.899103 31 C 6.443941 9.855456 11.928233 1.159075 9.216249 32 H 3.318408 4.922219 5.907714 10.900656 2.133958 33 H 2.977135 2.711328 4.198532 9.386429 2.147920 34 H 3.942478 3.294436 3.912066 10.968115 2.193712 35 H 2.716928 5.306390 7.078379 9.185661 2.804510 36 H 4.009529 5.447976 6.769332 10.941955 2.747256 37 H 3.226807 6.382290 7.832658 10.061092 3.485011 38 H 3.768417 2.024624 4.126310 9.647561 1.926691 39 H 5.185099 3.571816 4.909209 11.367041 2.702149 40 H 7.561206 5.763771 5.176220 14.983008 4.705574 41 H 7.497357 5.199542 5.614901 13.827612 4.698394 42 H 6.355835 3.221359 2.146397 12.959767 3.911462 43 H 3.346880 7.271242 8.608506 7.731107 5.745603 44 H 7.216751 2.096394 2.142592 12.218618 4.891955 45 H 4.091829 8.317147 9.969861 5.620910 7.052494 46 H 2.428333 5.933437 8.088040 5.642346 4.775019 47 H 5.825006 9.759143 11.597096 3.479686 8.836931 48 H 4.821951 7.846612 10.046439 3.484270 7.171955 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866096 3.844311 2.480135 0.000000 16 C 3.170363 3.063836 1.389456 3.861829 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371324 5.852674 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810382 20 C 4.704769 4.808444 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366319 22 C 3.902430 4.459460 6.131048 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169981 6.492467 24 C 4.914443 5.501147 6.979111 5.285142 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621391 8.269689 6.568707 4.715925 27 C 5.179958 5.774618 6.983534 5.293228 4.100222 28 C 7.328223 7.754275 9.364840 7.626025 5.958056 29 C 6.537152 7.042557 8.246554 6.554561 5.481920 30 C 7.501972 7.943368 9.359978 7.624931 6.283418 31 C 8.873259 9.269089 10.655302 8.922734 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997307 35 H 2.149651 4.146341 3.530755 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158575 4.687241 3.999835 1.088543 2.728847 38 H 3.215284 2.419915 2.688817 3.745829 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669548 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941079 2.860607 3.749433 6.231319 5.502957 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006833 45 H 6.334589 6.779747 8.538666 6.892024 4.845436 46 H 4.519082 5.192188 6.137584 4.513469 3.686331 47 H 8.268457 8.647573 10.346992 8.606365 6.854278 48 H 6.995147 7.489931 8.494184 6.867059 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190243 6.804913 4.131270 4.812844 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870664 7.705522 1.466535 9.215926 9.074608 25 C 4.521424 4.155540 7.319577 5.120150 4.788861 26 C 9.080992 9.059640 2.503940 10.442281 10.426597 27 C 8.057464 7.472847 2.471646 9.349185 8.840933 28 C 10.267258 10.042523 3.769098 11.619245 11.420360 29 C 9.370704 8.632015 3.747967 10.643844 9.987396 30 C 10.402832 9.856776 4.259227 11.716543 11.226895 31 C 11.743531 11.068670 5.686718 13.041331 12.426945 32 H 2.760639 3.813398 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594597 5.440141 5.706281 34 H 2.947667 4.204133 4.614105 4.235902 5.206715 35 H 4.580972 3.791789 4.031486 5.600564 4.956729 36 H 3.415809 2.923454 5.315200 4.191093 3.782416 37 H 4.580928 4.559248 4.307631 5.533357 5.510790 38 H 3.956534 2.865154 4.874901 5.005958 4.173287 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334767 4.694779 7.032597 4.001146 5.209401 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390809 4.671945 8.060213 5.861199 5.188247 45 H 9.207636 9.455107 2.734137 10.574124 10.798563 46 H 7.291315 6.512890 2.653293 8.536367 7.867820 47 H 11.198419 11.070650 4.643284 12.560338 12.448113 48 H 9.705414 8.710569 4.612886 10.921145 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847660 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216022 8.073965 0.000000 26 C 8.889421 3.026678 11.028801 1.398222 9.189543 27 C 8.047326 3.762480 9.668260 1.398191 7.930174 28 C 9.956600 4.405712 12.120126 2.416766 10.051011 29 C 9.210137 4.942932 10.891588 2.416757 8.909777 30 C 10.106872 5.207367 12.063348 2.792941 9.928090 31 C 11.354452 6.611673 13.326130 4.220453 11.030708 32 H 4.771387 4.225302 4.816040 5.677280 5.910958 33 H 3.243599 3.768910 6.091358 4.607992 3.877968 34 H 2.645234 4.380472 5.192242 5.889977 4.125361 35 H 6.308976 4.833282 5.727499 4.808713 6.486182 36 H 5.978651 5.788415 4.315963 6.336005 6.422927 37 H 6.866792 4.696292 5.918205 5.337362 7.509299 38 H 3.743992 5.581991 5.059067 5.562393 3.225334 39 H 4.678739 7.179793 3.365265 7.308237 4.239179 40 H 4.578303 8.487909 2.155553 9.943329 5.812653 41 H 5.648279 9.350620 2.135559 9.735985 5.304312 42 H 1.077201 6.800822 4.889299 8.190631 3.140515 43 H 7.491636 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493814 5.744405 8.685456 1.076893 45 H 9.011178 2.731423 11.279801 2.155349 9.531916 46 H 7.442395 4.017646 8.758571 2.137561 7.220021 47 H 10.805605 5.067550 13.111053 3.397111 10.958436 48 H 9.558854 5.880369 11.036012 3.397147 9.038868 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678154 4.916034 6.773064 6.146165 6.979720 34 H 6.899066 6.377866 8.126459 7.687787 8.479605 35 H 6.150583 4.565753 7.074603 5.743887 6.905389 36 H 7.639318 6.260892 8.677012 7.486563 8.615074 37 H 6.509496 5.482720 7.585324 6.720884 7.682266 38 H 6.873418 5.226628 7.725628 6.299135 7.480119 39 H 8.690665 6.897222 9.565421 7.963963 9.247126 40 H 11.112747 10.182995 12.338482 11.505086 12.523713 41 H 11.112525 9.370708 12.031882 10.437427 11.729573 42 H 9.166606 8.548594 10.314500 9.767898 10.593173 43 H 2.920528 4.305735 4.253358 5.305674 5.289061 44 H 9.803754 8.399799 10.562417 9.268846 10.321110 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294464 3.328525 0.000000 34 H 9.846657 2.571639 1.773962 0.000000 35 H 8.141004 3.051660 4.215750 4.674944 0.000000 36 H 9.883088 2.508917 4.709122 4.522770 1.771593 37 H 8.980774 2.482550 4.885742 4.825136 1.768737 38 H 8.647598 4.021465 2.527255 3.475707 3.438400 39 H 10.390675 4.256084 4.486579 4.652261 3.442165 40 H 13.875088 4.513952 6.118343 4.702633 6.487320 41 H 12.865166 5.744478 6.555640 6.209521 5.500867 42 H 11.887833 4.687313 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587255 5.141618 5.891203 44 H 11.334402 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840007 5.867587 6.891184 6.631540 46 H 4.589354 5.530703 4.446612 5.899214 3.688220 47 H 2.664815 8.941154 7.651610 8.952893 8.098475 48 H 2.666825 8.004644 6.646401 8.236643 5.947165 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583692 2.405778 0.000000 40 H 5.021529 6.209497 5.975439 4.938088 0.000000 41 H 4.422091 6.188662 4.731789 2.497905 4.283760 42 H 6.214802 6.991697 4.554507 5.339777 4.212602 43 H 6.831469 5.670339 6.556949 8.231803 9.323962 44 H 7.098662 8.263757 3.744278 4.600375 6.581951 45 H 7.972303 6.748435 7.384629 9.197656 11.157187 46 H 5.406840 4.840989 4.341397 5.882827 9.420587 47 H 9.670484 8.509705 8.744796 10.619194 13.242990 48 H 7.709257 7.107708 6.403274 7.938100 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389268 7.447211 0.000000 44 H 5.505678 4.152652 9.280195 0.000000 45 H 11.556808 9.167449 2.264012 10.224176 0.000000 46 H 8.351945 8.005049 4.767165 7.662312 4.279378 47 H 13.080873 11.118347 4.706559 11.477698 2.452030 48 H 10.373798 10.204437 6.322576 9.286171 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333159322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934799802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2723 1889. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000001855 2 9 0.000000122 -0.000003709 -0.000001476 3 9 0.000000361 -0.000000411 -0.000001944 4 8 -0.000000047 0.000001426 0.000000467 5 7 -0.000000955 -0.000001991 0.000002978 6 7 0.000000158 0.000000241 -0.000001084 7 7 -0.000000879 -0.000000061 0.000003844 8 7 -0.000001234 -0.000002314 0.000004823 9 7 -0.000000273 0.000005446 0.000002236 10 6 0.000000058 -0.000000392 -0.000000163 11 6 0.000000490 -0.000000700 -0.000002144 12 6 -0.000000482 -0.000002055 0.000001109 13 6 0.000000088 -0.000000439 -0.000000597 14 6 0.000000941 0.000001097 -0.000003400 15 6 0.000000591 -0.000001162 -0.000001995 16 6 0.000000289 -0.000002009 -0.000001413 17 6 0.000000220 0.000001313 -0.000000535 18 6 0.000000169 -0.000000444 -0.000000939 19 6 0.000000110 -0.000002111 -0.000001868 20 6 0.000000315 0.000001313 -0.000000963 21 6 -0.000001028 -0.000003249 0.000003011 22 6 0.000000093 -0.000002722 -0.000001251 23 6 0.000000532 -0.000000406 -0.000001229 24 6 0.000000069 0.000000735 -0.000000303 25 6 -0.000001467 -0.000000797 0.000004660 26 6 0.000000091 0.000000105 -0.000000129 27 6 0.000000082 0.000002592 0.000000313 28 6 -0.000000098 0.000001295 0.000000527 29 6 0.000000084 0.000003854 0.000000895 30 6 -0.000000065 0.000003174 0.000001045 31 6 0.000000128 0.000004653 0.000001598 32 1 0.000000571 -0.000001994 -0.000002772 33 1 -0.000000536 -0.000001673 0.000001657 34 1 -0.000000353 -0.000003349 0.000000523 35 1 0.000000861 0.000002303 -0.000002742 36 1 0.000001026 0.000001339 -0.000003704 37 1 0.000001269 0.000000737 -0.000004752 38 1 -0.000000282 0.000001516 0.000001779 39 1 0.000000231 0.000002610 -0.000000114 40 1 0.000000371 -0.000003434 -0.000002141 41 1 0.000000379 0.000002633 -0.000000795 42 1 -0.000000966 -0.000004595 0.000002512 43 1 0.000000064 -0.000003460 -0.000001178 44 1 -0.000001525 0.000000407 0.000005958 45 1 0.000000042 -0.000001368 -0.000000505 46 1 0.000000182 0.000003119 0.000000158 47 1 -0.000000084 0.000000813 0.000000611 48 1 0.000000054 0.000005347 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000046 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 7.28D-12 DEPred=-1.73D-11 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.18586391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.771902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597293 2.605474 2 9 0 -3.552199 -0.914117 1.745973 3 9 0 -6.931263 -0.946174 -1.482616 4 8 0 -0.781813 0.289202 -1.229408 5 7 0 -2.155353 1.985556 0.792061 6 7 0 1.555553 -1.055257 0.244774 7 7 0 -1.943831 2.720333 -0.320299 8 7 0 -3.759649 3.467959 0.783503 9 7 0 8.629823 0.828501 -1.738339 10 6 0 -1.498923 -0.196710 -0.124162 11 6 0 -0.868839 -1.561520 0.269903 12 6 0 -1.356882 0.807935 1.038810 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773298 -2.487925 -0.938993 15 6 0 0.484344 -1.383558 0.891247 16 6 0 -3.928510 -0.752165 0.455797 17 6 0 -3.410407 -0.241524 -1.794936 18 6 0 2.646545 -0.947021 1.074612 19 6 0 -5.262375 -0.941277 0.156293 20 6 0 -4.740092 -0.422342 -2.148887 21 6 0 -3.247972 2.435147 1.424849 22 6 0 2.385734 -1.203339 2.393206 23 6 0 -5.644067 -0.769092 -1.162324 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930806 3.596656 -0.276109 26 6 0 5.115883 -0.571021 1.249864 27 6 0 4.003017 -0.208073 -0.854889 28 6 0 6.321953 -0.210210 0.681434 29 6 0 5.204997 0.153564 -1.433435 30 6 0 6.373624 0.155402 -0.667389 31 6 0 7.618543 0.526982 -1.258910 32 1 0 -1.530329 -1.997879 1.019770 33 1 0 -0.309807 1.097462 1.110621 34 1 0 -1.677522 0.381417 1.984450 35 1 0 -0.088050 -2.064604 -1.668724 36 1 0 -1.750469 -2.615702 -1.401901 37 1 0 -0.401996 -3.464931 -0.634823 38 1 0 -1.000100 1.231895 -1.316809 39 1 0 -2.680045 0.024213 -2.544442 40 1 0 -5.973702 -1.208797 0.922001 41 1 0 -5.077572 -0.298310 -3.166834 42 1 0 -3.619661 1.987707 2.331495 43 1 0 3.059521 -1.180680 3.232072 44 1 0 -3.048020 4.353615 -1.033059 45 1 0 5.093723 -0.861306 2.290951 46 1 0 3.092517 -0.211983 -1.435527 47 1 0 7.227131 -0.212392 1.271182 48 1 0 5.247079 0.436190 -2.475411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946607 3.356968 6.048017 2.974990 0.000000 6 N 2.557928 5.325660 8.661514 3.073119 4.828756 7 N 5.862461 4.479459 6.298312 2.843795 1.349808 8 N 7.011556 4.491323 5.888888 4.798315 2.184344 9 N 9.333279 12.789794 15.664044 9.440802 11.138300 10 C 3.794054 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550765 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172314 6.371268 2.792284 4.991859 15 C 1.745331 4.152664 7.798575 2.983028 4.281211 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194439 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235081 9.913316 4.311658 5.633655 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596523 21 C 5.788268 3.378349 5.783884 4.210951 1.340287 22 C 1.712068 5.980101 10.094284 5.038289 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603882 11.055697 5.099755 6.617472 25 C 6.978929 4.982170 6.172246 4.057857 2.082776 26 C 4.700953 8.689044 12.358839 6.455198 7.721174 27 C 4.959420 8.021489 10.977127 4.825158 6.741660 28 C 6.071266 9.956285 13.448885 7.373210 8.757759 29 C 6.274981 9.377476 12.186084 5.991820 7.904668 30 C 6.752639 10.270840 13.375279 7.178721 8.844371 31 C 8.176440 11.657254 14.625905 8.403772 10.092718 32 H 2.792565 2.406214 6.044676 3.293906 4.038596 33 H 3.253324 3.868233 7.398987 2.520279 2.072735 34 H 3.180012 2.291221 6.433105 3.337617 2.055085 35 H 4.377394 4.998411 6.936504 2.492931 5.170396 36 H 4.823354 4.006337 5.443755 3.067004 5.113607 37 H 3.908483 4.700917 7.049413 3.819857 5.900684 38 H 5.137400 4.527606 6.320615 0.971575 2.519910 39 H 6.387570 4.477586 4.487982 2.324396 3.905690 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645756 2.961076 5.841387 4.859870 2.124632 43 H 2.445002 6.781916 11.049844 6.068048 6.570663 44 H 7.934087 5.977141 6.585548 4.657650 3.120195 45 H 4.433385 8.663242 12.603464 6.945395 7.930977 46 H 4.880084 7.400486 10.050743 3.912046 6.109948 47 H 6.772711 10.812576 14.442367 8.405220 9.648395 48 H 7.094061 9.852448 12.296691 6.158057 8.238502 6 7 8 9 10 6 N 0.000000 7 N 5.178811 0.000000 8 N 7.000078 2.252669 0.000000 9 N 7.584628 10.834761 12.916093 0.000000 10 C 3.194220 2.957288 4.400516 10.307673 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365677 1.543369 13 C 4.628602 3.288611 4.147153 11.730001 1.526363 14 C 2.979495 5.373908 6.881704 10.002816 2.537745 15 C 1.293521 4.919939 6.446729 8.840631 2.524483 16 C 5.496484 4.074250 4.236196 12.846185 2.558862 17 C 5.429856 3.619115 4.531069 12.087816 2.539147 18 C 1.374995 6.038776 7.785635 6.845787 4.380060 19 C 6.819455 4.964601 4.700313 14.132053 3.846636 20 C 6.765008 4.586852 4.969369 13.434575 3.828263 21 C 6.053871 2.197193 1.319030 12.396334 3.519272 22 C 2.308005 6.442316 7.885297 7.758008 4.737193 23 C 7.341413 5.155273 5.028904 14.374562 4.311337 24 C 2.445363 6.791908 8.700654 5.379527 5.486838 25 C 6.483751 1.320611 1.351415 11.977017 4.057462 26 C 3.731037 7.945941 9.762475 4.820352 6.766366 27 C 2.813727 6.650290 8.743943 4.823101 5.550265 28 C 4.860386 8.826933 10.732104 3.501498 7.862269 29 C 4.194767 7.676791 9.811468 3.503990 6.839549 30 C 5.050896 8.710879 10.759245 2.586587 7.899118 31 C 6.443943 9.855495 11.928288 1.159075 9.216266 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977156 2.711324 4.198532 9.386475 2.147921 34 H 3.942497 3.294437 3.912067 10.968155 2.193712 35 H 2.716926 5.306392 7.078370 9.185653 2.804508 36 H 4.009527 5.447983 6.769323 10.941946 2.747256 37 H 3.226797 6.382294 7.832653 10.061067 3.485010 38 H 3.768417 2.024626 4.126307 9.647582 1.926692 39 H 5.185101 3.571818 4.909190 11.367049 2.702150 40 H 7.561209 5.763785 5.176220 14.983022 4.705573 41 H 7.497359 5.199548 5.614879 13.827617 4.698394 42 H 6.355854 3.221359 2.146397 12.959830 3.911452 43 H 3.346880 7.271229 8.608508 7.731110 5.745599 44 H 7.216761 2.096394 2.142592 12.218669 4.891958 45 H 4.091834 8.317087 9.969812 5.620910 7.052478 46 H 2.428329 5.933550 8.088155 5.642345 4.775064 47 H 5.825009 9.759110 11.597075 3.479687 8.836925 48 H 4.821949 7.846720 10.046557 3.484271 7.171993 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062881 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861821 4.479012 17 C 3.530654 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371336 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872739 5.810384 20 C 4.704771 4.808441 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429970 5.995699 5.366323 22 C 3.902430 4.459460 6.131046 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169976 6.492468 24 C 4.914444 5.501168 6.979116 5.285138 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150488 26 C 6.144779 6.621385 8.269686 6.568719 4.715927 27 C 5.179958 5.774676 6.983554 5.293202 4.100221 28 C 7.328226 7.754279 9.364840 7.626032 5.958057 29 C 6.537152 7.042616 8.246575 6.554537 5.481920 30 C 7.501974 7.943402 9.359989 7.624923 6.283419 31 C 8.873261 9.269126 10.655315 8.922725 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844206 1.088737 3.443061 4.155808 2.614242 34 H 2.714525 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146342 3.530748 1.086864 2.710150 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730908 39 H 3.703451 3.899317 2.122760 3.538925 4.878436 40 H 5.158417 5.039432 3.415549 5.669538 6.460483 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749412 6.231305 5.502963 43 H 4.934724 5.316916 7.124212 5.813535 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334595 6.779714 8.538654 6.892052 4.845440 46 H 4.519080 5.192275 6.137617 4.513423 3.686330 47 H 8.268460 8.647562 10.346986 8.606381 6.854279 48 H 6.995145 7.490010 8.494214 6.867021 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190223 6.804929 4.131258 4.812822 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705524 1.466535 9.215932 9.074610 25 C 4.521431 4.155535 7.319582 5.120159 4.788858 26 C 9.080990 9.059635 2.503940 10.442281 10.426593 27 C 8.057484 7.472862 2.471646 9.349202 8.840945 28 C 10.267259 10.042521 3.769099 11.619247 11.420357 29 C 9.370725 8.632031 3.747968 10.643862 9.987409 30 C 10.402845 9.856783 4.259228 11.716554 11.226901 31 C 11.743545 11.068679 5.686719 13.041344 12.426952 32 H 2.760641 3.813404 4.307388 3.973684 4.777581 33 H 4.116421 4.455206 3.594610 5.440140 5.706279 34 H 2.947666 4.204130 4.614121 4.235900 5.206711 35 H 4.580963 3.791782 4.031488 5.600553 4.956721 36 H 3.415797 2.923456 5.315199 4.191080 3.782415 37 H 4.580922 4.559250 4.307627 5.533352 5.510791 38 H 3.956540 2.865161 4.874894 5.005966 4.173295 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334746 4.694751 7.032619 4.001120 5.209369 43 H 7.531527 8.246987 2.209022 8.875342 9.505986 44 H 5.390820 4.671946 8.060216 5.861212 5.188251 45 H 9.207627 9.455096 2.734138 10.574116 10.798554 46 H 7.291345 6.512916 2.653294 8.536392 7.867840 47 H 11.198416 11.070643 4.643284 12.560335 12.448107 48 H 9.705442 8.710592 4.612886 10.921169 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764649 8.792500 0.000000 24 C 7.847688 2.534265 9.728025 0.000000 25 C 2.083976 7.644003 5.216025 8.073982 0.000000 26 C 8.889417 3.026676 11.028798 1.398222 9.189522 27 C 8.047401 3.762483 9.668273 1.398191 7.930249 28 C 9.956609 4.405711 12.120125 2.416767 10.051004 29 C 9.210217 4.942935 10.891601 2.416757 8.909858 30 C 10.106919 5.207368 12.063355 2.792942 9.928129 31 C 11.354506 6.611675 13.326138 4.220454 11.030755 32 H 4.771383 4.225301 4.816045 5.677279 5.910960 33 H 3.243602 3.768906 6.091357 4.608017 3.877967 34 H 2.645235 4.380478 5.192238 5.890001 4.125361 35 H 6.308967 4.833286 5.727488 4.808711 6.486178 36 H 5.978637 5.788417 4.315955 6.336003 6.422927 37 H 6.866786 4.696296 5.918202 5.337351 7.509299 38 H 3.743986 5.581975 5.059076 5.562393 3.225333 39 H 4.678719 7.179789 3.365266 7.308238 4.239170 40 H 4.578295 8.487911 2.155553 9.943334 5.812663 41 H 5.648255 9.350618 2.135559 9.735986 5.304305 42 H 1.077201 6.800835 4.889267 8.190664 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426998 44 H 3.124390 8.493804 5.744415 8.685470 1.076893 45 H 9.011138 2.731419 11.279794 2.155350 9.531857 46 H 7.442503 4.017651 8.758591 2.137561 7.220138 47 H 10.805594 5.067547 13.111049 3.397111 10.958404 48 H 9.558962 5.880373 11.036031 3.397147 9.038987 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678145 4.916107 6.773068 6.146237 6.979760 34 H 6.899066 6.377921 8.126468 7.687843 8.479640 35 H 6.150598 4.565727 7.074614 5.743864 6.905384 36 H 7.639330 6.260871 8.677020 7.486543 8.615069 37 H 6.509512 5.482672 7.585330 6.720837 7.682246 38 H 6.873395 5.226668 7.725614 6.299177 7.480133 39 H 8.690658 6.897236 9.565417 7.963978 9.247132 40 H 11.112746 10.183011 12.338484 11.505103 12.523723 41 H 11.112520 9.370717 12.031879 10.437437 11.729577 42 H 9.166610 8.548668 10.314516 9.767977 10.593224 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803727 8.399873 10.562404 9.268927 10.321147 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294508 3.328522 0.000000 34 H 9.846695 2.571638 1.773962 0.000000 35 H 8.140997 3.051660 4.215756 4.674947 0.000000 36 H 9.883081 2.508916 4.709125 4.522767 1.771593 37 H 8.980752 2.482551 4.885745 4.825139 1.768737 38 H 8.647616 4.021465 2.527250 3.475705 3.438399 39 H 10.390682 4.256091 4.486577 4.652259 3.442162 40 H 13.875100 4.513952 6.118342 4.702631 6.487308 41 H 12.865171 5.744486 6.555637 6.209517 5.500860 42 H 11.887891 4.687304 3.638434 2.544113 6.700392 43 H 6.623422 5.160312 4.587249 5.141623 5.891208 44 H 11.334447 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867546 6.891159 6.631570 46 H 4.589354 5.530698 4.446721 5.899292 3.688169 47 H 2.664816 8.941156 7.651596 8.952888 8.098494 48 H 2.666825 8.004640 6.646495 8.236715 5.947127 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921007 4.783619 0.000000 39 H 3.023023 4.583697 2.405783 0.000000 40 H 5.021513 6.209489 5.975446 4.938088 0.000000 41 H 4.422094 6.188666 4.731797 2.497905 4.283761 42 H 6.214780 6.991686 4.554500 5.339751 4.212578 43 H 6.831471 5.670343 6.556932 8.231798 9.323965 44 H 7.098666 8.263758 3.744279 4.600370 6.581968 45 H 7.972329 6.748478 7.384585 9.197643 11.157180 46 H 5.406802 4.840911 4.341474 5.882852 9.420610 47 H 9.670500 8.509726 8.744769 10.619185 13.242988 48 H 7.709225 7.107641 6.403339 7.938122 11.838679 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505678 4.152651 9.280184 0.000000 45 H 11.556800 9.167420 2.263998 10.224110 0.000000 46 H 8.351960 8.005150 4.767174 7.662432 4.279379 47 H 13.080867 11.118345 4.706553 11.477659 2.452029 48 H 10.373813 10.204540 6.322583 9.286295 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327305996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928946428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003584 -0.000002148 2 9 0.000000099 -0.000003749 -0.000001481 3 9 0.000000524 -0.000000404 -0.000001827 4 8 -0.000000006 0.000001485 0.000000494 5 7 -0.000000603 -0.000001787 0.000002468 6 7 0.000000456 0.000000183 -0.000001206 7 7 -0.000001161 -0.000000409 0.000003688 8 7 -0.000001477 -0.000002511 0.000004417 9 7 -0.000000023 0.000005630 0.000002163 10 6 0.000000034 -0.000000327 -0.000000393 11 6 0.000000515 -0.000000698 -0.000002069 12 6 -0.000000402 -0.000001847 0.000001175 13 6 0.000000214 -0.000000335 -0.000000831 14 6 0.000000945 0.000000973 -0.000003427 15 6 0.000000123 -0.000000978 -0.000001537 16 6 0.000000134 -0.000002082 -0.000001203 17 6 0.000000212 0.000001274 -0.000000558 18 6 0.000000260 -0.000000678 -0.000000834 19 6 0.000000389 -0.000002107 -0.000001547 20 6 0.000000392 0.000001324 -0.000000879 21 6 -0.000001143 -0.000003096 0.000003452 22 6 0.000000210 -0.000002274 -0.000001384 23 6 0.000000195 -0.000000370 -0.000001797 24 6 0.000000110 0.000000690 -0.000000195 25 6 -0.000001104 -0.000000571 0.000005145 26 6 -0.000000015 0.000000049 -0.000000132 27 6 0.000000177 0.000002671 0.000000262 28 6 0.000000031 0.000001308 0.000000497 29 6 0.000000010 0.000003908 0.000000912 30 6 0.000000002 0.000003258 0.000001021 31 6 -0.000000350 0.000004328 0.000001752 32 1 0.000000574 -0.000001971 -0.000002843 33 1 -0.000000561 -0.000001667 0.000001670 34 1 -0.000000406 -0.000003429 0.000000543 35 1 0.000000885 0.000002316 -0.000002767 36 1 0.000001056 0.000001340 -0.000003684 37 1 0.000001262 0.000000759 -0.000004745 38 1 -0.000000395 0.000001444 0.000001789 39 1 0.000000185 0.000002598 -0.000000037 40 1 0.000000228 -0.000003441 -0.000002141 41 1 0.000000401 0.000002608 -0.000000757 42 1 -0.000001021 -0.000004569 0.000002678 43 1 0.000000037 -0.000003426 -0.000001196 44 1 -0.000001467 0.000000297 0.000005962 45 1 0.000000035 -0.000001418 -0.000000559 46 1 0.000000192 0.000003134 0.000000185 47 1 -0.000000107 0.000000788 0.000000580 48 1 0.000000059 0.000005366 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000053 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.36D-11 DEPred=-1.77D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.95104615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41396 0.58604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.268725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597307 2.605476 2 9 0 -3.552197 -0.914101 1.745978 3 9 0 -6.931267 -0.946171 -1.482605 4 8 0 -0.781812 0.289187 -1.229417 5 7 0 -2.155341 1.985557 0.792046 6 7 0 1.555550 -1.055261 0.244777 7 7 0 -1.943826 2.720324 -0.320321 8 7 0 -3.759631 3.467968 0.783490 9 7 0 8.629812 0.828534 -1.738329 10 6 0 -1.498921 -0.196716 -0.124166 11 6 0 -0.868842 -1.561525 0.269906 12 6 0 -1.356873 0.807935 1.038800 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773302 -2.487938 -0.938986 15 6 0 0.484342 -1.383564 0.891250 16 6 0 -3.928509 -0.752157 0.455802 17 6 0 -3.410408 -0.241537 -1.794937 18 6 0 2.646543 -0.947027 1.074615 19 6 0 -5.262376 -0.941267 0.156302 20 6 0 -4.740095 -0.422353 -2.148884 21 6 0 -3.247953 2.435159 1.424841 22 6 0 2.385733 -1.203349 2.393208 23 6 0 -5.644069 -0.769092 -1.162316 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930795 3.596652 -0.276130 26 6 0 5.115885 -0.571059 1.249856 27 6 0 4.003005 -0.208029 -0.854874 28 6 0 6.321955 -0.210240 0.681428 29 6 0 5.204982 0.153616 -1.433418 30 6 0 6.373616 0.155417 -0.667383 31 6 0 7.618533 0.527007 -1.258903 32 1 0 -1.530334 -1.997879 1.019775 33 1 0 -0.309797 1.097459 1.110605 34 1 0 -1.677512 0.381424 1.984443 35 1 0 -0.088050 -2.064623 -1.668717 36 1 0 -1.750472 -2.615713 -1.401894 37 1 0 -0.402004 -3.464943 -0.634810 38 1 0 -1.000101 1.231879 -1.316825 39 1 0 -2.680047 0.024191 -2.544446 40 1 0 -5.973703 -1.208777 0.922013 41 1 0 -5.077576 -0.298329 -3.166831 42 1 0 -3.619637 1.987730 2.331494 43 1 0 3.059520 -1.180689 3.232074 44 1 0 -3.048012 4.353605 -1.033085 45 1 0 5.093733 -0.861383 2.290933 46 1 0 3.092499 -0.211912 -1.435503 47 1 0 7.227137 -0.212452 1.271167 48 1 0 5.247058 0.436278 -2.475386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534366 4.239801 6.277420 0.000000 5 N 4.946617 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325656 8.661513 3.073117 4.828746 7 N 5.862474 4.479452 6.298305 2.843793 1.349808 8 N 7.011564 4.491319 5.888895 4.798318 2.184344 9 N 9.333278 12.789782 15.664040 9.440792 11.138269 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550775 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952965 4.172320 6.371271 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202573 1.353659 3.579331 3.718341 3.279065 17 C 6.194441 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235077 9.913314 4.311659 5.633648 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788276 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980099 10.094283 5.038295 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603876 11.055695 5.099753 6.617458 25 C 6.978940 4.982164 6.172244 4.057858 2.082776 26 C 4.700953 8.689043 12.358840 6.455204 7.721180 27 C 4.959419 8.021474 10.977121 4.825140 6.741617 28 C 6.071266 9.956282 13.448885 7.373212 8.757757 29 C 6.274980 9.377461 12.186078 5.991803 7.904623 30 C 6.752638 10.270830 13.375275 7.178713 8.844346 31 C 8.176439 11.657243 14.625900 8.403762 10.092689 32 H 2.792565 2.406216 6.044673 3.293906 4.038596 33 H 3.253338 3.868233 7.398987 2.520279 2.072735 34 H 3.180018 2.291221 6.433107 3.337617 2.055085 35 H 4.377389 4.998416 6.936511 2.492932 5.170397 36 H 4.823351 4.006345 5.443760 3.067001 5.113608 37 H 3.908474 4.700922 7.049414 3.819857 5.900684 38 H 5.137413 4.527603 6.320610 0.971575 2.519911 39 H 6.387573 4.477586 4.487982 2.324396 3.905695 40 H 6.925845 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586985 4.748930 5.424786 42 H 5.645760 2.961080 5.841405 4.859875 2.124632 43 H 2.445002 6.781914 11.049842 6.068053 6.570665 44 H 7.934099 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663248 12.603467 6.945409 7.931003 46 H 4.880082 7.400465 10.050733 3.912014 6.109883 47 H 6.772712 10.812576 14.442369 8.405227 9.648404 48 H 7.094059 9.852428 12.296681 6.158031 8.238440 6 7 8 9 10 6 N 0.000000 7 N 5.178803 0.000000 8 N 7.000068 2.252669 0.000000 9 N 7.584628 10.834733 12.916055 0.000000 10 C 3.194215 2.957285 4.400518 10.307662 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547418 2.418461 3.593634 10.365652 1.543370 13 C 4.628599 3.288606 4.147157 11.729992 1.526363 14 C 2.979498 5.373905 6.881708 10.002824 2.537746 15 C 1.293521 4.919939 6.446727 8.840630 2.524483 16 C 5.496481 4.074243 4.236196 12.846175 2.558862 17 C 5.429855 3.619112 4.531078 12.087810 2.539147 18 C 1.374995 6.038774 7.785627 6.845786 4.380059 19 C 6.819453 4.964593 4.700315 14.132045 3.846636 20 C 6.765007 4.586848 4.969379 13.434570 3.828263 21 C 6.053860 2.197193 1.319030 12.396297 3.519275 22 C 2.308005 6.442323 7.885296 7.758007 4.737195 23 C 7.341411 5.155267 5.028911 14.374557 4.311337 24 C 2.445362 6.791899 8.700639 5.379526 5.486833 25 C 6.483743 1.320611 1.351415 11.976984 4.057462 26 C 3.731035 7.945954 9.762481 4.820352 6.766368 27 C 2.813729 6.650248 8.743895 4.823101 5.550248 28 C 4.860384 8.826938 10.732101 3.501497 7.862268 29 C 4.194768 7.676746 9.811417 3.503990 6.839532 30 C 5.050895 8.710858 10.759215 2.586587 7.899109 31 C 6.443942 9.855470 11.928254 1.159075 9.216256 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977143 2.711326 4.198532 9.386446 2.147920 34 H 3.942485 3.294437 3.912066 10.968130 2.193712 35 H 2.716927 5.306391 7.078375 9.185658 2.804509 36 H 4.009529 5.447979 6.769328 10.941952 2.747256 37 H 3.226803 6.382292 7.832656 10.061083 3.485010 38 H 3.768416 2.024625 4.126309 9.647568 1.926691 39 H 5.185100 3.571818 4.909201 11.367044 2.702149 40 H 7.561207 5.763777 5.176220 14.983013 4.705574 41 H 7.497358 5.199546 5.614892 13.827614 4.698394 42 H 6.355842 3.221359 2.146397 12.959791 3.911457 43 H 3.346880 7.271237 8.608507 7.731109 5.745602 44 H 7.216754 2.096394 2.142592 12.218636 4.891956 45 H 4.091831 8.317121 9.969840 5.620910 7.052487 46 H 2.428331 5.933482 8.088086 5.642346 4.775037 47 H 5.825007 9.759128 11.597086 3.479686 8.836928 48 H 4.821950 7.846654 10.046485 3.484270 7.171970 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479012 17 C 3.530652 3.653554 1.392063 3.568375 4.867125 18 C 3.658291 4.371328 5.852674 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169979 6.492468 24 C 4.914443 5.501155 6.979113 5.285141 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621388 8.269687 6.568712 4.715926 27 C 5.179958 5.774640 6.983542 5.293218 4.100222 28 C 7.328225 7.754276 9.364840 7.626028 5.958056 29 C 6.537152 7.042580 8.246562 6.554552 5.481920 30 C 7.501973 7.943381 9.359982 7.624928 6.283419 31 C 8.873260 9.269103 10.655307 8.922731 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614240 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669544 6.460483 41 H 5.578554 5.723179 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749423 6.231312 5.502960 43 H 4.934725 5.316917 7.124213 5.813533 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006833 45 H 6.334591 6.779733 8.538661 6.892036 4.845438 46 H 4.519081 5.192222 6.137597 4.513451 3.686331 47 H 8.268458 8.647567 10.346989 8.606372 6.854278 48 H 6.995146 7.489962 8.494196 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190234 6.804919 4.131264 4.812835 22 C 6.620179 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705523 1.466535 9.215928 9.074609 25 C 4.521427 4.155538 7.319578 5.120154 4.788860 26 C 9.080991 9.059638 2.503940 10.442281 10.426595 27 C 8.057472 7.472853 2.471646 9.349192 8.840938 28 C 10.267258 10.042522 3.769099 11.619246 11.420359 29 C 9.370712 8.632021 3.747967 10.643851 9.987401 30 C 10.402837 9.856779 4.259227 11.716547 11.226897 31 C 11.743537 11.068674 5.686718 13.041336 12.426948 32 H 2.760640 3.813400 4.307388 3.973683 4.777577 33 H 4.116421 4.455207 3.594602 5.440141 5.706280 34 H 2.947667 4.204132 4.614111 4.235902 5.206713 35 H 4.580968 3.791786 4.031487 5.600560 4.956725 36 H 3.415805 2.923455 5.315200 4.191088 3.782415 37 H 4.580926 4.559248 4.307629 5.533355 5.510790 38 H 3.956536 2.865157 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032606 4.001134 5.209387 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390814 4.671946 8.060214 5.861205 5.188250 45 H 9.207632 9.455102 2.734137 10.574120 10.798559 46 H 7.291327 6.512901 2.653294 8.536377 7.867828 47 H 11.198417 11.070647 4.643284 12.560336 12.448110 48 H 9.705425 8.710578 4.612886 10.921154 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847671 2.534264 9.728023 0.000000 25 C 2.083976 7.644007 5.216024 8.073971 0.000000 26 C 8.889419 3.026677 11.028800 1.398222 9.189533 27 C 8.047356 3.762481 9.668265 1.398191 7.930203 28 C 9.956602 4.405712 12.120125 2.416767 10.051006 29 C 9.210168 4.942933 10.891593 2.416757 8.909808 30 C 10.106889 5.207367 12.063351 2.792942 9.928104 31 C 11.354472 6.611674 13.326133 4.220453 11.030725 32 H 4.771386 4.225302 4.816042 5.677279 5.910959 33 H 3.243601 3.768908 6.091358 4.608001 3.877968 34 H 2.645235 4.380474 5.192240 5.889986 4.125361 35 H 6.308972 4.833284 5.727494 4.808713 6.486180 36 H 5.978645 5.788416 4.315960 6.336005 6.422927 37 H 6.866790 4.696294 5.918203 5.337358 7.509299 38 H 3.743989 5.581984 5.059071 5.562392 3.225334 39 H 4.678731 7.179791 3.365265 7.308237 4.239176 40 H 4.578299 8.487909 2.155553 9.943331 5.812657 41 H 5.648268 9.350619 2.135559 9.735985 5.304310 42 H 1.077201 6.800827 4.889284 8.190643 3.140515 43 H 7.491640 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493810 5.744410 8.685461 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531891 46 H 7.442438 4.017648 8.758579 2.137561 7.220068 47 H 10.805599 5.067549 13.111051 3.397111 10.958421 48 H 9.558897 5.880371 11.036019 3.397147 9.038914 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678149 4.916062 6.773065 6.146193 6.979735 34 H 6.899065 6.377888 8.126462 7.687808 8.479618 35 H 6.150589 4.565743 7.074608 5.743878 6.905388 36 H 7.639323 6.260884 8.677016 7.486556 8.615073 37 H 6.509503 5.482701 7.585327 6.720866 7.682258 38 H 6.873407 5.226643 7.725621 6.299151 7.480123 39 H 8.690662 6.897228 9.565419 7.963969 9.247129 40 H 11.112746 10.183001 12.338482 11.505093 12.523717 41 H 11.112523 9.370712 12.031881 10.437431 11.729575 42 H 9.166607 8.548623 10.314506 9.767928 10.593193 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803742 8.399827 10.562410 9.268877 10.321123 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294480 3.328524 0.000000 34 H 9.846672 2.571639 1.773962 0.000000 35 H 8.141002 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522769 1.771593 37 H 8.980766 2.482551 4.885743 4.825137 1.768737 38 H 8.647604 4.021465 2.527253 3.475706 3.438399 39 H 10.390678 4.256087 4.486578 4.652260 3.442163 40 H 13.875093 4.513952 6.118342 4.702632 6.487315 41 H 12.865168 5.744481 6.555639 6.209519 5.500864 42 H 11.887856 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160313 4.587253 5.141620 5.891205 44 H 11.334418 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867570 6.891173 6.631553 46 H 4.589354 5.530701 4.446655 5.899245 3.688200 47 H 2.664816 8.941155 7.651603 8.952890 8.098483 48 H 2.666825 8.004643 6.646438 8.236671 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023017 4.583694 2.405780 0.000000 40 H 5.021523 6.209494 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283760 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831470 5.670340 6.556942 8.231801 9.323963 44 H 7.098664 8.263757 3.744279 4.600373 6.581958 45 H 7.972314 6.748453 7.384611 9.197651 11.157184 46 H 5.406825 4.840958 4.341427 5.882838 9.420596 47 H 9.670491 8.509715 8.744784 10.619190 13.242989 48 H 7.709245 7.107682 6.403299 7.938109 11.838665 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505679 4.152652 9.280191 0.000000 45 H 11.556805 9.167437 2.264006 10.224148 0.000000 46 H 8.351951 8.005089 4.767169 7.662360 4.279379 47 H 13.080871 11.118345 4.706556 11.477680 2.452030 48 H 10.373804 10.204478 6.322579 9.286219 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331085270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932725727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3411 1536. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000003397 -0.000001976 2 9 0.000000109 -0.000003721 -0.000001517 3 9 0.000000446 -0.000000404 -0.000001893 4 8 -0.000000023 0.000001429 0.000000476 5 7 -0.000000913 -0.000001886 0.000002819 6 7 0.000000267 0.000000205 -0.000001174 7 7 -0.000000917 -0.000000259 0.000003755 8 7 -0.000001362 -0.000002515 0.000004709 9 7 -0.000000187 0.000005516 0.000002216 10 6 0.000000041 -0.000000364 -0.000000248 11 6 0.000000464 -0.000000697 -0.000002126 12 6 -0.000000448 -0.000001959 0.000001139 13 6 0.000000138 -0.000000403 -0.000000647 14 6 0.000000951 0.000001044 -0.000003415 15 6 0.000000424 -0.000001058 -0.000001786 16 6 0.000000160 -0.000002049 -0.000001331 17 6 0.000000243 0.000001300 -0.000000529 18 6 0.000000153 -0.000000562 -0.000000934 19 6 0.000000301 -0.000002099 -0.000001733 20 6 0.000000307 0.000001313 -0.000000936 21 6 -0.000001041 -0.000003172 0.000003203 22 6 0.000000119 -0.000002523 -0.000001225 23 6 0.000000370 -0.000000408 -0.000001414 24 6 0.000000152 0.000000726 -0.000000248 25 6 -0.000001322 -0.000000627 0.000004870 26 6 0.000000062 0.000000085 -0.000000105 27 6 0.000000110 0.000002628 0.000000246 28 6 -0.000000044 0.000001312 0.000000509 29 6 0.000000075 0.000003872 0.000000903 30 6 -0.000000019 0.000003222 0.000001017 31 6 -0.000000083 0.000004507 0.000001665 32 1 0.000000578 -0.000001981 -0.000002806 33 1 -0.000000548 -0.000001670 0.000001661 34 1 -0.000000370 -0.000003374 0.000000501 35 1 0.000000868 0.000002305 -0.000002748 36 1 0.000001043 0.000001339 -0.000003694 37 1 0.000001266 0.000000743 -0.000004749 38 1 -0.000000338 0.000001506 0.000001779 39 1 0.000000225 0.000002616 -0.000000101 40 1 0.000000317 -0.000003433 -0.000002164 41 1 0.000000387 0.000002627 -0.000000801 42 1 -0.000000972 -0.000004549 0.000002532 43 1 0.000000058 -0.000003443 -0.000001186 44 1 -0.000001495 0.000000372 0.000005937 45 1 0.000000031 -0.000001382 -0.000000531 46 1 0.000000180 0.000003114 0.000000175 47 1 -0.000000095 0.000000810 0.000000601 48 1 0.000000055 0.000005345 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005937 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -8.64D-12 DEPred=-2.27D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.02743819D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00000 0.00000 -0.79135 D7 1.33324 0.00000 0.00000 0.00000 0.00000 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00000 -0.00000 -1.01678 D11 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.008738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597298 2.605474 2 9 0 -3.552198 -0.914113 1.745975 3 9 0 -6.931265 -0.946173 -1.482612 4 8 0 -0.781813 0.289197 -1.229411 5 7 0 -2.155349 1.985556 0.792056 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943830 2.720330 -0.320306 8 7 0 -3.759643 3.467962 0.783500 9 7 0 8.629820 0.828511 -1.738335 10 6 0 -1.498923 -0.196712 -0.124163 11 6 0 -0.868840 -1.561521 0.269903 12 6 0 -1.356879 0.807935 1.038806 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487929 -0.938992 15 6 0 0.484344 -1.383560 0.891247 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410408 -0.241527 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941274 0.156296 20 6 0 -4.740093 -0.422345 -2.148886 21 6 0 -3.247965 2.435151 1.424847 22 6 0 2.385733 -1.203342 2.393206 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930802 3.596655 -0.276115 26 6 0 5.115883 -0.571031 1.249862 27 6 0 4.003014 -0.208062 -0.854885 28 6 0 6.321953 -0.210218 0.681433 29 6 0 5.204993 0.153578 -1.433430 30 6 0 6.373622 0.155406 -0.667387 31 6 0 7.618540 0.526990 -1.258907 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309804 1.097461 1.110615 34 1 0 -1.677519 0.381419 1.984448 35 1 0 -0.088050 -2.064610 -1.668723 36 1 0 -1.750470 -2.615705 -1.401900 37 1 0 -0.401999 -3.464935 -0.634820 38 1 0 -1.000101 1.231890 -1.316814 39 1 0 -2.680046 0.024207 -2.544443 40 1 0 -5.973702 -1.208791 0.922005 41 1 0 -5.077574 -0.298316 -3.166833 42 1 0 -3.619653 1.987714 2.331495 43 1 0 3.059520 -1.180684 3.232073 44 1 0 -3.048017 4.353612 -1.033066 45 1 0 5.093725 -0.861327 2.290947 46 1 0 3.092512 -0.211964 -1.435521 47 1 0 7.227132 -0.212407 1.271179 48 1 0 5.247074 0.436214 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946611 3.356967 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073119 4.828753 7 N 5.862466 4.479457 6.298310 2.843794 1.349808 8 N 7.011559 4.491322 5.888891 4.798316 2.184344 9 N 9.333278 12.789790 15.664044 9.440800 11.138290 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550769 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235080 9.913315 4.311659 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788271 3.378350 5.783888 4.210952 1.340288 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603880 11.055696 5.099755 6.617467 25 C 6.978933 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689043 12.358839 6.455200 7.721175 27 C 4.959420 8.021484 10.977126 4.825153 6.741647 28 C 6.071266 9.956284 13.448885 7.373211 8.757757 29 C 6.274981 9.377472 12.186083 5.991816 7.904655 30 C 6.752638 10.270837 13.375278 7.178720 8.844363 31 C 8.176440 11.657250 14.625904 8.403770 10.092709 32 H 2.792565 2.406215 6.044675 3.293906 4.038596 33 H 3.253330 3.868233 7.398987 2.520279 2.072735 34 H 3.180014 2.291222 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936507 2.492932 5.170397 36 H 4.823353 4.006339 5.443757 3.067003 5.113607 37 H 3.908479 4.700919 7.049413 3.819857 5.900684 38 H 5.137405 4.527605 6.320613 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905692 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424784 42 H 5.645757 2.961078 5.841394 4.859872 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570663 44 H 7.934091 5.977139 6.585547 4.657650 3.120195 45 H 4.433385 8.663243 12.603465 6.945400 7.930983 46 H 4.880084 7.400480 10.050741 3.912038 6.109930 47 H 6.772712 10.812575 14.442367 8.405222 9.648396 48 H 7.094060 9.852442 12.296689 6.158050 8.238484 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834753 12.916081 0.000000 10 C 3.194218 2.957287 4.400516 10.307670 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547425 2.418461 3.593634 10.365669 1.543369 13 C 4.628601 3.288610 4.147154 11.729999 1.526363 14 C 2.979496 5.373907 6.881705 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074248 4.236196 12.846182 2.558862 17 C 5.429856 3.619114 4.531072 12.087815 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964599 4.700314 14.132051 3.846636 20 C 6.765008 4.586851 4.969372 13.434574 3.828263 21 C 6.053867 2.197193 1.319030 12.396322 3.519273 22 C 2.308005 6.442319 7.885296 7.758007 4.737194 23 C 7.341412 5.155271 5.028907 14.374561 4.311337 24 C 2.445363 6.791905 8.700649 5.379527 5.486837 25 C 6.483749 1.320611 1.351415 11.977007 4.057462 26 C 3.731037 7.945944 9.762475 4.820352 6.766366 27 C 2.813728 6.650279 8.743929 4.823101 5.550260 28 C 4.860386 8.826934 10.732102 3.501497 7.862269 29 C 4.194768 7.676779 9.811453 3.503990 6.839544 30 C 5.050895 8.710873 10.759236 2.586587 7.899116 31 C 6.443942 9.855488 11.928277 1.159075 9.216263 32 H 3.318407 4.922223 5.907713 10.900656 2.133958 33 H 2.977151 2.711325 4.198532 9.386465 2.147921 34 H 3.942493 3.294437 3.912067 10.968147 2.193712 35 H 2.716926 5.306392 7.078372 9.185655 2.804509 36 H 4.009527 5.447982 6.769325 10.941948 2.747256 37 H 3.226799 6.382293 7.832654 10.061072 3.485010 38 H 3.768417 2.024625 4.126307 9.647579 1.926692 39 H 5.185101 3.571818 4.909194 11.367048 2.702150 40 H 7.561208 5.763783 5.176221 14.983019 4.705574 41 H 7.497359 5.199547 5.614884 13.827618 4.698394 42 H 6.355850 3.221359 2.146397 12.959817 3.911454 43 H 3.346880 7.271232 8.608508 7.731110 5.745600 44 H 7.216759 2.096394 2.142592 12.218659 4.891957 45 H 4.091834 8.317096 9.969818 5.620910 7.052480 46 H 2.428330 5.933532 8.088136 5.642346 4.775057 47 H 5.825009 9.759114 11.597076 3.479687 8.836926 48 H 4.821949 7.846702 10.046537 3.484271 7.171987 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371333 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501163 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150488 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774666 6.983551 5.293207 4.100222 28 C 7.328226 7.754277 9.364840 7.626032 5.958057 29 C 6.537152 7.042606 8.246572 6.554541 5.481920 30 C 7.501974 7.943395 9.359988 7.624925 6.283419 31 C 8.873261 9.269119 10.655313 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688822 3.745830 3.730910 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669540 6.460483 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941073 2.860607 3.749416 6.231308 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334594 6.779718 8.538656 6.892048 4.845440 46 H 4.519081 5.192261 6.137612 4.513431 3.686330 47 H 8.268460 8.647562 10.346987 8.606379 6.854279 48 H 6.995146 7.489996 8.494209 6.867028 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400171 4.190227 6.804925 4.131261 4.812827 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705524 1.466535 9.215931 9.074610 25 C 4.521430 4.155536 7.319581 5.120158 4.788859 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472860 2.471646 9.349200 8.840944 28 C 10.267259 10.042522 3.769099 11.619247 11.420358 29 C 9.370721 8.632029 3.747967 10.643859 9.987407 30 C 10.402843 9.856783 4.259228 11.716552 11.226901 31 C 11.743543 11.068678 5.686719 13.041341 12.426951 32 H 2.760640 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204131 4.614117 4.235901 5.206712 35 H 4.580965 3.791784 4.031488 5.600556 4.956723 36 H 3.415800 2.923456 5.315200 4.191083 3.782415 37 H 4.580923 4.559249 4.307628 5.533353 5.510791 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334750 4.694757 7.032614 4.001125 5.209375 43 H 7.531526 8.246988 2.209022 8.875341 9.505986 44 H 5.390818 4.671946 8.060215 5.861210 5.188251 45 H 9.207628 9.455098 2.734137 10.574117 10.798556 46 H 7.291341 6.512912 2.653294 8.536388 7.867837 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705437 8.710589 4.612886 10.921165 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764653 8.792500 0.000000 24 C 7.847682 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216025 8.073979 0.000000 26 C 8.889416 3.026676 11.028799 1.398222 9.189524 27 C 8.047388 3.762483 9.668271 1.398191 7.930237 28 C 9.956605 4.405711 12.120125 2.416767 10.051003 29 C 9.210202 4.942934 10.891600 2.416757 8.909844 30 C 10.106909 5.207368 12.063355 2.792942 9.928121 31 C 11.354495 6.611675 13.326137 4.220454 11.030746 32 H 4.771384 4.225301 4.816044 5.677279 5.910960 33 H 3.243601 3.768906 6.091357 4.608012 3.877967 34 H 2.645235 4.380476 5.192239 5.889996 4.125361 35 H 6.308969 4.833285 5.727491 4.808712 6.486179 36 H 5.978640 5.788417 4.315957 6.336003 6.422927 37 H 6.866787 4.696296 5.918202 5.337353 7.509299 38 H 3.743987 5.581978 5.059074 5.562394 3.225334 39 H 4.678723 7.179790 3.365266 7.308238 4.239172 40 H 4.578297 8.487910 2.155553 9.943333 5.812662 41 H 5.648259 9.350619 2.135559 9.735986 5.304307 42 H 1.077201 6.800832 4.889273 8.190657 3.140515 43 H 7.491642 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493806 5.744413 8.685467 1.076893 45 H 9.011143 2.731419 11.279795 2.155350 9.531865 46 H 7.442485 4.017650 8.758588 2.137561 7.220119 47 H 10.805593 5.067547 13.111049 3.397111 10.958408 48 H 9.558944 5.880372 11.036028 3.397147 9.038967 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060308 7.484086 8.363947 33 H 5.678145 4.916094 6.773066 6.146223 6.979752 34 H 6.899064 6.377911 8.126465 7.687832 8.479633 35 H 6.150596 4.565732 7.074612 5.743868 6.905385 36 H 7.639328 6.260874 8.677019 7.486547 8.615070 37 H 6.509510 5.482681 7.585330 6.720846 7.682250 38 H 6.873399 5.226662 7.725616 6.299170 7.480131 39 H 8.690660 6.897235 9.565418 7.963977 9.247132 40 H 11.112746 10.183008 12.338483 11.505100 12.523721 41 H 11.112522 9.370717 12.031880 10.437437 11.729577 42 H 9.166607 8.548655 10.314511 9.767962 10.593214 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803731 8.399861 10.562405 9.268913 10.321140 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294499 3.328523 0.000000 34 H 9.846687 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674946 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980757 2.482551 4.885744 4.825138 1.768737 38 H 8.647613 4.021465 2.527251 3.475705 3.438399 39 H 10.390682 4.256090 4.486577 4.652259 3.442163 40 H 13.875098 4.513952 6.118342 4.702631 6.487310 41 H 12.865171 5.744484 6.555638 6.209518 5.500862 42 H 11.887880 4.687306 3.638433 2.544113 6.700395 43 H 6.623421 5.160312 4.587251 5.141622 5.891207 44 H 11.334438 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867551 6.891161 6.631566 46 H 4.589354 5.530699 4.446702 5.899278 3.688178 47 H 2.664816 8.941156 7.651597 8.952887 8.098491 48 H 2.666825 8.004641 6.646478 8.236702 5.947133 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023021 4.583696 2.405782 0.000000 40 H 5.021517 6.209490 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731795 2.497905 4.283761 42 H 6.214785 6.991688 4.554502 5.339756 4.212583 43 H 6.831471 5.670342 6.556936 8.231799 9.323964 44 H 7.098665 8.263758 3.744279 4.600371 6.581965 45 H 7.972325 6.748472 7.384593 9.197646 11.157180 46 H 5.406808 4.840924 4.341462 5.882849 9.420607 47 H 9.670497 8.509724 8.744774 10.619187 13.242987 48 H 7.709231 7.107653 6.403329 7.938120 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130504 0.000000 43 H 10.389267 7.447223 0.000000 44 H 5.505678 4.152652 9.280186 0.000000 45 H 11.556802 9.167422 2.264000 10.224120 0.000000 46 H 8.351959 8.005133 4.767172 7.662412 4.279379 47 H 13.080869 11.118343 4.706554 11.477664 2.452029 48 H 10.373812 10.204522 6.322582 9.286274 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328119446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929759896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2119 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000003467 -0.000002094 2 9 0.000000108 -0.000003740 -0.000001460 3 9 0.000000490 -0.000000403 -0.000001849 4 8 -0.000000012 0.000001471 0.000000487 5 7 -0.000000675 -0.000001867 0.000002527 6 7 0.000000407 0.000000203 -0.000001166 7 7 -0.000001099 -0.000000289 0.000003758 8 7 -0.000001415 -0.000002428 0.000004476 9 7 -0.000000076 0.000005582 0.000002170 10 6 0.000000044 -0.000000343 -0.000000343 11 6 0.000000528 -0.000000690 -0.000002098 12 6 -0.000000416 -0.000001896 0.000001168 13 6 0.000000191 -0.000000349 -0.000000814 14 6 0.000000946 0.000001007 -0.000003424 15 6 0.000000217 -0.000001059 -0.000001625 16 6 0.000000186 -0.000002060 -0.000001236 17 6 0.000000205 0.000001283 -0.000000553 18 6 0.000000254 -0.000000602 -0.000000843 19 6 0.000000308 -0.000002115 -0.000001614 20 6 0.000000386 0.000001322 -0.000000892 21 6 -0.000001105 -0.000003114 0.000003360 22 6 0.000000198 -0.000002401 -0.000001384 23 6 0.000000267 -0.000000374 -0.000001700 24 6 0.000000079 0.000000699 -0.000000221 25 6 -0.000001205 -0.000000664 0.000005040 26 6 0.000000003 0.000000062 -0.000000138 27 6 0.000000158 0.000002654 0.000000278 28 6 0.000000001 0.000001310 0.000000487 29 6 0.000000032 0.000003889 0.000000921 30 6 -0.000000008 0.000003239 0.000001019 31 6 -0.000000251 0.000004409 0.000001736 32 1 0.000000567 -0.000001977 -0.000002817 33 1 -0.000000551 -0.000001673 0.000001668 34 1 -0.000000399 -0.000003415 0.000000541 35 1 0.000000878 0.000002314 -0.000002758 36 1 0.000001046 0.000001338 -0.000003692 37 1 0.000001265 0.000000750 -0.000004746 38 1 -0.000000372 0.000001456 0.000001790 39 1 0.000000190 0.000002599 -0.000000050 40 1 0.000000254 -0.000003442 -0.000002136 41 1 0.000000398 0.000002613 -0.000000757 42 1 -0.000001022 -0.000004585 0.000002660 43 1 0.000000043 -0.000003434 -0.000001195 44 1 -0.000001482 0.000000313 0.000005973 45 1 0.000000035 -0.000001412 -0.000000540 46 1 0.000000188 0.000003131 0.000000181 47 1 -0.000000102 0.000000792 0.000000588 48 1 0.000000057 0.000005363 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005973 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000034 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.23D-11 DEPred=-3.01D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.84509783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -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 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.371545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597318 2.605477 2 9 0 -3.552195 -0.914088 1.745983 3 9 0 -6.931270 -0.946169 -1.482595 4 8 0 -0.781812 0.289175 -1.229424 5 7 0 -2.155332 1.985559 0.792035 6 7 0 1.555547 -1.055263 0.244780 7 7 0 -1.943822 2.720316 -0.320339 8 7 0 -3.759616 3.467976 0.783479 9 7 0 8.629802 0.828560 -1.738321 10 6 0 -1.498920 -0.196720 -0.124170 11 6 0 -0.868844 -1.561530 0.269908 12 6 0 -1.356866 0.807936 1.038791 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773305 -2.487948 -0.938980 15 6 0 0.484340 -1.383569 0.891253 16 6 0 -3.928509 -0.752151 0.455806 17 6 0 -3.410410 -0.241547 -1.794937 18 6 0 2.646540 -0.947032 1.074617 19 6 0 -5.262377 -0.941258 0.156309 20 6 0 -4.740097 -0.422362 -2.148881 21 6 0 -3.247937 2.435170 1.424834 22 6 0 2.385732 -1.203357 2.393210 23 6 0 -5.644071 -0.769091 -1.162310 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930786 3.596650 -0.276147 26 6 0 5.115888 -0.571090 1.249851 27 6 0 4.002994 -0.207994 -0.854862 28 6 0 6.321955 -0.210265 0.681423 29 6 0 5.204970 0.153659 -1.433404 30 6 0 6.373609 0.155430 -0.667378 31 6 0 7.618525 0.527027 -1.258896 32 1 0 -1.530337 -1.997879 1.019778 33 1 0 -0.309789 1.097456 1.110592 34 1 0 -1.677504 0.381429 1.984437 35 1 0 -0.088050 -2.064638 -1.668712 36 1 0 -1.750474 -2.615722 -1.401889 37 1 0 -0.402010 -3.464953 -0.634799 38 1 0 -1.000102 1.231866 -1.316838 39 1 0 -2.680048 0.024174 -2.544449 40 1 0 -5.973703 -1.208761 0.922022 41 1 0 -5.077579 -0.298344 -3.166829 42 1 0 -3.619616 1.987748 2.331493 43 1 0 3.059519 -1.180697 3.232076 44 1 0 -3.048005 4.353597 -1.033107 45 1 0 5.093740 -0.861446 2.290919 46 1 0 3.092484 -0.211853 -1.435484 47 1 0 7.227143 -0.212500 1.271156 48 1 0 5.247041 0.436349 -2.475364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946626 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828738 7 N 5.862485 4.479447 6.298300 2.843792 1.349808 8 N 7.011571 4.491316 5.888901 4.798320 2.184344 9 N 9.333277 12.789772 15.664036 9.440783 11.138244 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550783 2.878360 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172324 6.371274 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235073 9.913313 4.311660 5.633642 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788281 3.378348 5.783903 4.210957 1.340288 22 C 1.712068 5.980097 10.094282 5.038299 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603870 11.055693 5.099751 6.617446 25 C 6.978950 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455209 7.721184 27 C 4.959418 8.021462 10.977116 4.825126 6.741581 28 C 6.071266 9.956280 13.448885 7.373214 8.757755 29 C 6.274979 9.377448 12.186072 5.991788 7.904586 30 C 6.752637 10.270822 13.375272 7.178707 8.844326 31 C 8.176438 11.657233 14.625897 8.403755 10.092666 32 H 2.792565 2.406218 6.044670 3.293906 4.038596 33 H 3.253350 3.868233 7.398988 2.520278 2.072735 34 H 3.180023 2.291221 6.433109 3.337616 2.055085 35 H 4.377385 4.998420 6.936517 2.492932 5.170398 36 H 4.823348 4.006352 5.443764 3.066998 5.113609 37 H 3.908467 4.700926 7.049416 3.819857 5.900684 38 H 5.137424 4.527601 6.320606 0.971575 2.519912 39 H 6.387576 4.477586 4.487982 2.324396 3.905698 40 H 6.925845 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424789 42 H 5.645763 2.961084 5.841420 4.859879 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570666 44 H 7.934109 5.977128 6.585537 4.657650 3.120195 45 H 4.433386 8.663252 12.603470 6.945420 7.931024 46 H 4.880080 7.400448 10.050725 3.911989 6.109831 47 H 6.772713 10.812577 14.442370 8.405232 9.648412 48 H 7.094058 9.852411 12.296674 6.158010 8.238390 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834710 12.916024 0.000000 10 C 3.194212 2.957283 4.400519 10.307653 0.000000 11 C 2.476814 4.454006 5.823766 9.998490 1.554026 12 C 3.547410 2.418460 3.593634 10.365632 1.543370 13 C 4.628597 3.288602 4.147160 11.729985 1.526363 14 C 2.979500 5.373903 6.881711 10.002829 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074237 4.236197 12.846168 2.558862 17 C 5.429854 3.619109 4.531085 12.087806 2.539147 18 C 1.374995 6.038772 7.785621 6.845785 4.380057 19 C 6.819451 4.964587 4.700317 14.132039 3.846636 20 C 6.765007 4.586845 4.969387 13.434566 3.828263 21 C 6.053851 2.197193 1.319030 12.396267 3.519278 22 C 2.308005 6.442328 7.885296 7.758006 4.737197 23 C 7.341410 5.155262 5.028916 14.374552 4.311337 24 C 2.445362 6.791891 8.700626 5.379526 5.486829 25 C 6.483737 1.320611 1.351415 11.976956 4.057462 26 C 3.731034 7.945964 9.762485 4.820352 6.766370 27 C 2.813729 6.650213 8.743856 4.823101 5.550234 28 C 4.860383 8.826942 10.732099 3.501497 7.862268 29 C 4.194768 7.676709 9.811374 3.503990 6.839518 30 C 5.050894 8.710840 10.759191 2.586587 7.899101 31 C 6.443941 9.855449 11.928225 1.159075 9.216247 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977132 2.711328 4.198532 9.386422 2.147920 34 H 3.942476 3.294436 3.912066 10.968109 2.193712 35 H 2.716929 5.306390 7.078378 9.185663 2.804510 36 H 4.009530 5.447975 6.769333 10.941957 2.747256 37 H 3.226809 6.382290 7.832658 10.061096 3.485011 38 H 3.768415 2.024624 4.126310 9.647557 1.926691 39 H 5.185099 3.571817 4.909210 11.367040 2.702149 40 H 7.561206 5.763771 5.176219 14.983007 4.705574 41 H 7.497357 5.199543 5.614902 13.827612 4.698394 42 H 6.355833 3.221359 2.146397 12.959759 3.911462 43 H 3.346880 7.271243 8.608507 7.731107 5.745604 44 H 7.216749 2.096394 2.142592 12.218609 4.891955 45 H 4.091829 8.317149 9.969864 5.620910 7.052495 46 H 2.428333 5.933426 8.088029 5.642346 4.775015 47 H 5.825006 9.759142 11.597094 3.479686 8.836931 48 H 4.821951 7.846600 10.046426 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810382 20 C 4.704768 4.808444 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501144 6.979110 5.285143 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621390 8.269689 6.568707 4.715925 27 C 5.179959 5.774611 6.983532 5.293231 4.100222 28 C 7.328223 7.754273 9.364840 7.626025 5.958056 29 C 6.537152 7.042551 8.246552 6.554564 5.481920 30 C 7.501972 7.943364 9.359976 7.624933 6.283418 31 C 8.873259 9.269084 10.655300 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728847 38 H 3.215284 2.419915 2.688817 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669549 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941079 2.860607 3.749433 6.231319 5.502957 43 H 4.934725 5.316918 7.124214 5.813532 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006833 45 H 6.334589 6.779748 8.538667 6.892022 4.845436 46 H 4.519082 5.192179 6.137581 4.513474 3.686331 47 H 8.268457 8.647571 10.346992 8.606365 6.854277 48 H 6.995147 7.489923 8.494181 6.867063 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190243 6.804910 4.131269 4.812844 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870663 7.705521 1.466535 9.215925 9.074608 25 C 4.521423 4.155540 7.319575 5.120150 4.788861 26 C 9.080991 9.059640 2.503940 10.442281 10.426597 27 C 8.057462 7.472846 2.471646 9.349184 8.840932 28 C 10.267257 10.042523 3.769098 11.619245 11.420360 29 C 9.370701 8.632014 3.747967 10.643842 9.987395 30 C 10.402831 9.856775 4.259227 11.716542 11.226895 31 C 11.743529 11.068669 5.686718 13.041330 12.426944 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594595 5.440141 5.706281 34 H 2.947667 4.204133 4.614102 4.235902 5.206715 35 H 4.580973 3.791789 4.031487 5.600565 4.956730 36 H 3.415811 2.923454 5.315200 4.191094 3.782416 37 H 4.580929 4.559248 4.307632 5.533358 5.510790 38 H 3.956534 2.865154 4.874901 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334766 4.694779 7.032595 4.001146 5.209401 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060212 5.861198 5.188248 45 H 9.207636 9.455108 2.734136 10.574124 10.798564 46 H 7.291313 6.512888 2.653293 8.536365 7.867819 47 H 11.198419 11.070650 4.643284 12.560337 12.448113 48 H 9.705411 8.710567 4.612886 10.921143 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847657 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216022 8.073961 0.000000 26 C 8.889420 3.026678 11.028801 1.398222 9.189542 27 C 8.047318 3.762480 9.668259 1.398191 7.930166 28 C 9.956597 4.405712 12.120125 2.416766 10.051008 29 C 9.210128 4.942931 10.891587 2.416757 8.909768 30 C 10.106865 5.207366 12.063347 2.792941 9.928083 31 C 11.354445 6.611673 13.326129 4.220453 11.030700 32 H 4.771387 4.225302 4.816040 5.677280 5.910958 33 H 3.243599 3.768910 6.091359 4.607988 3.877968 34 H 2.645235 4.380471 5.192242 5.889974 4.125361 35 H 6.308976 4.833281 5.727500 4.808714 6.486182 36 H 5.978651 5.788415 4.315964 6.336006 6.422927 37 H 6.866792 4.696292 5.918205 5.337364 7.509299 38 H 3.743991 5.581992 5.059067 5.562391 3.225334 39 H 4.678740 7.179793 3.365265 7.308237 4.239180 40 H 4.578302 8.487908 2.155553 9.943328 5.812652 41 H 5.648279 9.350620 2.135559 9.735985 5.304313 42 H 1.077201 6.800821 4.889298 8.190627 3.140515 43 H 7.491637 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493815 5.744405 8.685453 1.076893 45 H 9.011180 2.731424 11.279802 2.155349 9.531919 46 H 7.442385 4.017646 8.758569 2.137561 7.220010 47 H 10.805604 5.067550 13.111053 3.397110 10.958435 48 H 9.558843 5.880369 11.036010 3.397147 9.038855 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678152 4.916026 6.773061 6.146157 6.979714 34 H 6.899064 6.377860 8.126457 7.687780 8.479601 35 H 6.150582 4.565756 7.074603 5.743890 6.905391 36 H 7.639318 6.260894 8.677012 7.486566 8.615076 37 H 6.509496 5.482725 7.585325 6.720889 7.682269 38 H 6.873418 5.226623 7.725627 6.299130 7.480116 39 H 8.690665 6.897221 9.565421 7.963962 9.247126 40 H 11.112746 10.182993 12.338481 11.505084 12.523711 41 H 11.112525 9.370708 12.031882 10.437427 11.729573 42 H 9.166604 8.548586 10.314497 9.767889 10.593167 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803754 8.399790 10.562415 9.268835 10.321104 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294458 3.328526 0.000000 34 H 9.846652 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674944 0.000000 36 H 9.883090 2.508917 4.709122 4.522770 1.771593 37 H 8.980778 2.482550 4.885742 4.825137 1.768737 38 H 8.647594 4.021465 2.527255 3.475707 3.438399 39 H 10.390674 4.256083 4.486579 4.652262 3.442165 40 H 13.875086 4.513952 6.118343 4.702633 6.487321 41 H 12.865166 5.744478 6.555640 6.209521 5.500868 42 H 11.887826 4.687313 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587256 5.141617 5.891202 44 H 11.334393 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867589 6.891184 6.631539 46 H 4.589354 5.530703 4.446601 5.899206 3.688225 47 H 2.664815 8.941153 7.651609 8.952891 8.098474 48 H 2.666825 8.004645 6.646391 8.236636 5.947169 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023012 4.583692 2.405778 0.000000 40 H 5.021530 6.209498 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214803 6.991697 4.554507 5.339777 4.212601 43 H 6.831469 5.670338 6.556951 8.231803 9.323961 44 H 7.098662 8.263756 3.744278 4.600375 6.581951 45 H 7.972302 6.748433 7.384631 9.197657 11.157187 46 H 5.406844 4.840996 4.341389 5.882826 9.420585 47 H 9.670484 8.509705 8.744796 10.619194 13.242989 48 H 7.709261 7.107715 6.403266 7.938098 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505679 4.152652 9.280197 0.000000 45 H 11.556809 9.167450 2.264012 10.224179 0.000000 46 H 8.351944 8.005039 4.767165 7.662301 4.279378 47 H 13.080874 11.118345 4.706559 11.477697 2.452030 48 H 10.373797 10.204427 6.322576 9.286157 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334306138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935946610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000003243 -0.000001873 2 9 0.000000123 -0.000003712 -0.000001482 3 9 0.000000375 -0.000000410 -0.000001937 4 8 -0.000000050 0.000001426 0.000000470 5 7 -0.000000976 -0.000001948 0.000002946 6 7 0.000000165 0.000000243 -0.000001109 7 7 -0.000000875 -0.000000082 0.000003824 8 7 -0.000001246 -0.000002358 0.000004842 9 7 -0.000000262 0.000005454 0.000002235 10 6 0.000000063 -0.000000390 -0.000000186 11 6 0.000000486 -0.000000698 -0.000002144 12 6 -0.000000476 -0.000002047 0.000001119 13 6 0.000000095 -0.000000433 -0.000000608 14 6 0.000000944 0.000001091 -0.000003404 15 6 0.000000575 -0.000001153 -0.000001956 16 6 0.000000275 -0.000002011 -0.000001396 17 6 0.000000222 0.000001311 -0.000000534 18 6 0.000000177 -0.000000460 -0.000000944 19 6 0.000000134 -0.000002111 -0.000001851 20 6 0.000000315 0.000001313 -0.000000958 21 6 -0.000001043 -0.000003258 0.000003061 22 6 0.000000083 -0.000002699 -0.000001235 23 6 0.000000508 -0.000000406 -0.000001257 24 6 0.000000102 0.000000735 -0.000000294 25 6 -0.000001427 -0.000000785 0.000004664 26 6 0.000000067 0.000000100 -0.000000127 27 6 0.000000076 0.000002593 0.000000308 28 6 -0.000000105 0.000001289 0.000000550 29 6 0.000000064 0.000003854 0.000000888 30 6 -0.000000055 0.000003183 0.000001035 31 6 0.000000125 0.000004642 0.000001593 32 1 0.000000570 -0.000001991 -0.000002774 33 1 -0.000000534 -0.000001672 0.000001657 34 1 -0.000000357 -0.000003355 0.000000520 35 1 0.000000859 0.000002303 -0.000002740 36 1 0.000001029 0.000001340 -0.000003702 37 1 0.000001268 0.000000738 -0.000004752 38 1 -0.000000286 0.000001513 0.000001785 39 1 0.000000229 0.000002610 -0.000000111 40 1 0.000000364 -0.000003434 -0.000002145 41 1 0.000000379 0.000002633 -0.000000795 42 1 -0.000000965 -0.000004580 0.000002500 43 1 0.000000064 -0.000003457 -0.000001180 44 1 -0.000001523 0.000000411 0.000005950 45 1 0.000000040 -0.000001368 -0.000000515 46 1 0.000000182 0.000003118 0.000000163 47 1 -0.000000075 0.000000813 0.000000613 48 1 0.000000056 0.000005348 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.41D-11 DEPred=-1.37D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.77447837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 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-0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.616862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597298 2.605474 2 9 0 -3.552198 -0.914113 1.745975 3 9 0 -6.931264 -0.946172 -1.482612 4 8 0 -0.781813 0.289198 -1.229410 5 7 0 -2.155349 1.985556 0.792057 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943829 2.720331 -0.320304 8 7 0 -3.759644 3.467961 0.783499 9 7 0 8.629820 0.828510 -1.738336 10 6 0 -1.498922 -0.196711 -0.124163 11 6 0 -0.868840 -1.561521 0.269903 12 6 0 -1.356879 0.807934 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487929 -0.938992 15 6 0 0.484344 -1.383560 0.891247 16 6 0 -3.928509 -0.752163 0.455798 17 6 0 -3.410408 -0.241527 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941274 0.156296 20 6 0 -4.740093 -0.422344 -2.148886 21 6 0 -3.247967 2.435149 1.424847 22 6 0 2.385734 -1.203343 2.393206 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930802 3.596655 -0.276114 26 6 0 5.115883 -0.571028 1.249862 27 6 0 4.003015 -0.208065 -0.854886 28 6 0 6.321953 -0.210215 0.681433 29 6 0 5.204993 0.153575 -1.433431 30 6 0 6.373622 0.155406 -0.667388 31 6 0 7.618540 0.526989 -1.258908 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309804 1.097460 1.110617 34 1 0 -1.677519 0.381419 1.984449 35 1 0 -0.088050 -2.064609 -1.668723 36 1 0 -1.750470 -2.615705 -1.401900 37 1 0 -0.401999 -3.464935 -0.634821 38 1 0 -1.000099 1.231891 -1.316812 39 1 0 -2.680046 0.024208 -2.544443 40 1 0 -5.973702 -1.208792 0.922005 41 1 0 -5.077574 -0.298314 -3.166832 42 1 0 -3.619656 1.987711 2.331493 43 1 0 3.059521 -1.180685 3.232072 44 1 0 -3.048016 4.353613 -1.033065 45 1 0 5.093725 -0.861321 2.290948 46 1 0 3.092513 -0.211969 -1.435522 47 1 0 7.227131 -0.212402 1.271180 48 1 0 5.247075 0.436208 -2.475406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946610 3.356967 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862465 4.479458 6.298311 2.843794 1.349808 8 N 7.011558 4.491321 5.888889 4.798315 2.184344 9 N 9.333279 12.789790 15.664043 9.440800 11.138291 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550768 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235080 9.913315 4.311658 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788271 3.378348 5.783885 4.210951 1.340287 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603880 11.055696 5.099754 6.617467 25 C 6.978932 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689043 12.358839 6.455199 7.721173 27 C 4.959420 8.021485 10.977126 4.825154 6.741650 28 C 6.071266 9.956284 13.448885 7.373210 8.757757 29 C 6.274981 9.377472 12.186083 5.991816 7.904657 30 C 6.752639 10.270837 13.375278 7.178719 8.844364 31 C 8.176440 11.657251 14.625904 8.403770 10.092710 32 H 2.792565 2.406215 6.044675 3.293906 4.038596 33 H 3.253328 3.868233 7.398987 2.520279 2.072735 34 H 3.180013 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998412 6.936506 2.492931 5.170396 36 H 4.823353 4.006339 5.443756 3.067003 5.113607 37 H 3.908480 4.700919 7.049413 3.819857 5.900684 38 H 5.137403 4.527605 6.320615 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645757 2.961075 5.841389 4.859870 2.124632 43 H 2.445002 6.781915 11.049843 6.068049 6.570664 44 H 7.934090 5.977140 6.585548 4.657650 3.120195 45 H 4.433385 8.663242 12.603465 6.945398 7.930981 46 H 4.880084 7.400481 10.050741 3.912039 6.109934 47 H 6.772712 10.812575 14.442367 8.405221 9.648395 48 H 7.094060 9.852443 12.296689 6.158051 8.238487 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834752 12.916083 0.000000 10 C 3.194218 2.957288 4.400516 10.307670 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547426 2.418461 3.593634 10.365670 1.543369 13 C 4.628601 3.288611 4.147153 11.729999 1.526363 14 C 2.979496 5.373908 6.881704 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524482 16 C 5.496483 4.074249 4.236195 12.846182 2.558862 17 C 5.429856 3.619115 4.531070 12.087815 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964600 4.700313 14.132051 3.846636 20 C 6.765008 4.586852 4.969370 13.434574 3.828263 21 C 6.053867 2.197193 1.319030 12.396324 3.519272 22 C 2.308005 6.442318 7.885297 7.758008 4.737194 23 C 7.341412 5.155272 5.028905 14.374561 4.311337 24 C 2.445363 6.791904 8.700650 5.379527 5.486836 25 C 6.483748 1.320611 1.351415 11.977008 4.057462 26 C 3.731037 7.945942 9.762474 4.820352 6.766366 27 C 2.813728 6.650280 8.743932 4.823101 5.550261 28 C 4.860386 8.826932 10.732101 3.501498 7.862268 29 C 4.194767 7.676780 9.811456 3.503990 6.839545 30 C 5.050895 8.710872 10.759237 2.586587 7.899116 31 C 6.443942 9.855487 11.928278 1.159075 9.216264 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977152 2.711324 4.198532 9.386467 2.147921 34 H 3.942494 3.294437 3.912067 10.968148 2.193712 35 H 2.716927 5.306392 7.078370 9.185655 2.804508 36 H 4.009528 5.447983 6.769323 10.941949 2.747256 37 H 3.226799 6.382294 7.832653 10.061072 3.485010 38 H 3.768416 2.024626 4.126307 9.647578 1.926692 39 H 5.185101 3.571819 4.909192 11.367048 2.702150 40 H 7.561208 5.763784 5.176219 14.983019 4.705573 41 H 7.497359 5.199548 5.614881 13.827617 4.698394 42 H 6.355850 3.221359 2.146397 12.959820 3.911452 43 H 3.346880 7.271231 8.608509 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218659 4.891958 45 H 4.091834 8.317092 9.969816 5.620910 7.052479 46 H 2.428329 5.933535 8.088140 5.642345 4.775058 47 H 5.825009 9.759111 11.597075 3.479687 8.836925 48 H 4.821949 7.846705 10.046540 3.484271 7.171988 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861822 4.479012 17 C 3.530653 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371333 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429970 5.995699 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979115 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150488 26 C 6.144779 6.621384 8.269686 6.568719 4.715927 27 C 5.179958 5.774668 6.983552 5.293206 4.100221 28 C 7.328226 7.754277 9.364840 7.626032 5.958057 29 C 6.537152 7.042607 8.246572 6.554540 5.481920 30 C 7.501974 7.943396 9.359988 7.624925 6.283419 31 C 8.873261 9.269120 10.655313 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703451 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039432 3.415549 5.669540 6.460483 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749413 6.231306 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779717 8.538655 6.892049 4.845440 46 H 4.519080 5.192264 6.137613 4.513429 3.686330 47 H 8.268460 8.647561 10.346986 8.606380 6.854279 48 H 6.995145 7.489999 8.494210 6.867027 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190224 6.804926 4.131258 4.812824 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705524 1.466535 9.215931 9.074610 25 C 4.521431 4.155536 7.319581 5.120158 4.788858 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472861 2.471646 9.349200 8.840944 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370722 8.632029 3.747967 10.643859 9.987407 30 C 10.402843 9.856782 4.259228 11.716552 11.226900 31 C 11.743543 11.068678 5.686719 13.041342 12.426951 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455207 3.594608 5.440140 5.706279 34 H 2.947666 4.204130 4.614118 4.235900 5.206712 35 H 4.580964 3.791783 4.031488 5.600555 4.956722 36 H 3.415799 2.923456 5.315200 4.191082 3.782415 37 H 4.580923 4.559249 4.307628 5.533353 5.510791 38 H 3.956539 2.865161 4.874894 5.005966 4.173295 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334746 4.694753 7.032615 4.001121 5.209371 43 H 7.531526 8.246988 2.209022 8.875341 9.505986 44 H 5.390819 4.671947 8.060215 5.861211 5.188251 45 H 9.207627 9.455097 2.734137 10.574117 10.798555 46 H 7.291342 6.512913 2.653294 8.536389 7.867838 47 H 11.198415 11.070644 4.643284 12.560334 12.448108 48 H 9.705438 8.710589 4.612886 10.921166 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764650 8.792500 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083976 7.644004 5.216025 8.073978 0.000000 26 C 8.889415 3.026676 11.028798 1.398222 9.189522 27 C 8.047391 3.762483 9.668271 1.398191 7.930238 28 C 9.956605 4.405711 12.120125 2.416767 10.051002 29 C 9.210205 4.942934 10.891600 2.416757 8.909846 30 C 10.106911 5.207368 12.063355 2.792942 9.928121 31 C 11.354497 6.611675 13.326137 4.220454 11.030746 32 H 4.771384 4.225301 4.816044 5.677279 5.910960 33 H 3.243602 3.768906 6.091357 4.608012 3.877967 34 H 2.645235 4.380477 5.192238 5.889997 4.125361 35 H 6.308967 4.833286 5.727490 4.808712 6.486178 36 H 5.978638 5.788417 4.315957 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337353 7.509299 38 H 3.743986 5.581977 5.059075 5.562392 3.225333 39 H 4.678721 7.179789 3.365266 7.308238 4.239171 40 H 4.578294 8.487910 2.155553 9.943333 5.812662 41 H 5.648256 9.350618 2.135559 9.735986 5.304306 42 H 1.077201 6.800834 4.889268 8.190658 3.140515 43 H 7.491643 1.076197 9.758717 2.940267 8.426999 44 H 3.124390 8.493805 5.744414 8.685467 1.076893 45 H 9.011141 2.731419 11.279794 2.155350 9.531862 46 H 7.442489 4.017651 8.758589 2.137561 7.220123 47 H 10.805593 5.067547 13.111049 3.397111 10.958405 48 H 9.558947 5.880373 11.036029 3.397147 9.038970 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060308 7.484086 8.363947 33 H 5.678144 4.916096 6.773066 6.146226 6.979753 34 H 6.899064 6.377913 8.126465 7.687834 8.479634 35 H 6.150597 4.565731 7.074613 5.743868 6.905385 36 H 7.639329 6.260874 8.677020 7.486547 8.615070 37 H 6.509512 5.482679 7.585331 6.720844 7.682250 38 H 6.873396 5.226662 7.725614 6.299170 7.480129 39 H 8.690659 6.897235 9.565418 7.963977 9.247132 40 H 11.112745 10.183008 12.338483 11.505101 12.523721 41 H 11.112521 9.370717 12.031880 10.437436 11.729577 42 H 9.166608 8.548658 10.314512 9.767965 10.593216 43 H 2.920524 4.305740 4.253356 5.305678 5.289064 44 H 9.803728 8.399862 10.562403 9.268915 10.321140 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294500 3.328523 0.000000 34 H 9.846689 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885745 4.825138 1.768737 38 H 8.647612 4.021465 2.527250 3.475705 3.438399 39 H 10.390681 4.256090 4.486577 4.652259 3.442162 40 H 13.875098 4.513952 6.118342 4.702631 6.487310 41 H 12.865171 5.744485 6.555638 6.209517 5.500861 42 H 11.887882 4.687305 3.638434 2.544113 6.700393 43 H 6.623422 5.160312 4.587251 5.141622 5.891207 44 H 11.334438 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867549 6.891160 6.631568 46 H 4.589354 5.530698 4.446706 5.899282 3.688176 47 H 2.664816 8.941156 7.651596 8.952887 8.098492 48 H 2.666825 8.004640 6.646482 8.236705 5.947132 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023021 4.583696 2.405783 0.000000 40 H 5.021516 6.209490 5.975446 4.938088 0.000000 41 H 4.422093 6.188665 4.731797 2.497905 4.283761 42 H 6.214782 6.991687 4.554500 5.339753 4.212578 43 H 6.831471 5.670342 6.556934 8.231799 9.323964 44 H 7.098666 8.263758 3.744279 4.600371 6.581966 45 H 7.972326 6.748474 7.384589 9.197645 11.157180 46 H 5.406807 4.840921 4.341463 5.882850 9.420607 47 H 9.670499 8.509725 8.744770 10.619186 13.242987 48 H 7.709230 7.107651 6.403330 7.938120 11.838676 41 42 43 44 45 41 H 0.000000 42 H 6.130499 0.000000 43 H 10.389267 7.447226 0.000000 44 H 5.505679 4.152652 9.280186 0.000000 45 H 11.556802 9.167422 2.264000 10.224116 0.000000 46 H 8.351959 8.005137 4.767173 7.662416 4.279379 47 H 13.080868 11.118343 4.706554 11.477661 2.452029 48 H 10.373812 10.204526 6.322582 9.286277 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328596223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930236650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1639 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000003576 -0.000002141 2 9 0.000000097 -0.000003746 -0.000001489 3 9 0.000000527 -0.000000402 -0.000001829 4 8 -0.000000004 0.000001476 0.000000489 5 7 -0.000000612 -0.000001823 0.000002492 6 7 0.000000454 0.000000179 -0.000001201 7 7 -0.000001144 -0.000000424 0.000003721 8 7 -0.000001471 -0.000002505 0.000004407 9 7 -0.000000042 0.000005621 0.000002170 10 6 0.000000032 -0.000000327 -0.000000379 11 6 0.000000510 -0.000000696 -0.000002075 12 6 -0.000000410 -0.000001835 0.000001175 13 6 0.000000206 -0.000000344 -0.000000808 14 6 0.000000947 0.000000973 -0.000003427 15 6 0.000000144 -0.000000980 -0.000001546 16 6 0.000000114 -0.000002084 -0.000001218 17 6 0.000000223 0.000001277 -0.000000551 18 6 0.000000233 -0.000000673 -0.000000835 19 6 0.000000410 -0.000002103 -0.000001553 20 6 0.000000375 0.000001322 -0.000000886 21 6 -0.000001106 -0.000003091 0.000003414 22 6 0.000000213 -0.000002285 -0.000001381 23 6 0.000000191 -0.000000377 -0.000001764 24 6 0.000000099 0.000000690 -0.000000198 25 6 -0.000001154 -0.000000544 0.000005149 26 6 0.000000012 0.000000054 -0.000000125 27 6 0.000000180 0.000002676 0.000000239 28 6 0.000000040 0.000001318 0.000000470 29 6 0.000000031 0.000003904 0.000000926 30 6 -0.000000004 0.000003254 0.000001027 31 6 -0.000000344 0.000004335 0.000001754 32 1 0.000000573 -0.000001971 -0.000002841 33 1 -0.000000559 -0.000001670 0.000001669 34 1 -0.000000403 -0.000003426 0.000000535 35 1 0.000000886 0.000002317 -0.000002767 36 1 0.000001053 0.000001339 -0.000003687 37 1 0.000001262 0.000000757 -0.000004746 38 1 -0.000000393 0.000001453 0.000001785 39 1 0.000000192 0.000002602 -0.000000047 40 1 0.000000233 -0.000003440 -0.000002149 41 1 0.000000399 0.000002610 -0.000000765 42 1 -0.000001020 -0.000004567 0.000002672 43 1 0.000000040 -0.000003427 -0.000001194 44 1 -0.000001466 0.000000295 0.000005964 45 1 0.000000032 -0.000001419 -0.000000550 46 1 0.000000189 0.000003131 0.000000187 47 1 -0.000000114 0.000000789 0.000000579 48 1 0.000000057 0.000005363 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001943 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 0.000000049 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.05D-11 DEPred=-1.62D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.24266375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.893248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597328 2.605478 2 9 0 -3.552194 -0.914078 1.745986 3 9 0 -6.931272 -0.946167 -1.482587 4 8 0 -0.781811 0.289165 -1.229430 5 7 0 -2.155325 1.985560 0.792026 6 7 0 1.555545 -1.055265 0.244782 7 7 0 -1.943817 2.720311 -0.320353 8 7 0 -3.759604 3.467982 0.783470 9 7 0 8.629795 0.828582 -1.738315 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868845 -1.561534 0.269909 12 6 0 -1.356861 0.807936 1.038785 13 6 0 -2.968061 -0.400398 -0.484619 14 6 0 -0.773307 -2.487955 -0.938975 15 6 0 0.484338 -1.383574 0.891254 16 6 0 -3.928509 -0.752146 0.455809 17 6 0 -3.410411 -0.241555 -1.794937 18 6 0 2.646539 -0.947036 1.074619 19 6 0 -5.262377 -0.941251 0.156314 20 6 0 -4.740099 -0.422369 -2.148879 21 6 0 -3.247926 2.435177 1.424828 22 6 0 2.385731 -1.203364 2.393211 23 6 0 -5.644073 -0.769090 -1.162305 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930778 3.596648 -0.276160 26 6 0 5.115889 -0.571112 1.249847 27 6 0 4.002986 -0.207968 -0.854853 28 6 0 6.321956 -0.210282 0.681420 29 6 0 5.204961 0.153691 -1.433394 30 6 0 6.373604 0.155441 -0.667374 31 6 0 7.618518 0.527043 -1.258891 32 1 0 -1.530340 -1.997879 1.019781 33 1 0 -0.309783 1.097454 1.110583 34 1 0 -1.677497 0.381433 1.984433 35 1 0 -0.088051 -2.064649 -1.668708 36 1 0 -1.750477 -2.615729 -1.401885 37 1 0 -0.402015 -3.464961 -0.634791 38 1 0 -1.000102 1.231856 -1.316848 39 1 0 -2.680049 0.024160 -2.544451 40 1 0 -5.973704 -1.208749 0.922030 41 1 0 -5.077582 -0.298355 -3.166827 42 1 0 -3.619602 1.987761 2.331491 43 1 0 3.059519 -1.180704 3.232077 44 1 0 -3.047998 4.353592 -1.033123 45 1 0 5.093746 -0.861490 2.290909 46 1 0 3.092473 -0.211811 -1.435471 47 1 0 7.227146 -0.212535 1.271147 48 1 0 5.247028 0.436402 -2.475349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946632 3.356960 6.048021 2.974992 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828731 7 N 5.862493 4.479443 6.298298 2.843791 1.349808 8 N 7.011577 4.491314 5.888905 4.798321 2.184344 9 N 9.333276 12.789764 15.664033 9.440777 11.138224 10 C 3.794069 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130233 6.340579 2.383418 3.809134 12 C 3.550789 2.878359 6.364610 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172328 6.371276 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202575 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235071 9.913313 4.311661 5.633637 19 C 6.509653 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788286 3.378347 5.783908 4.210958 1.340288 22 C 1.712068 5.980095 10.094281 5.038303 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603866 11.055692 5.099749 6.617437 25 C 6.978957 4.982156 6.172243 4.057860 2.082776 26 C 4.700953 8.689042 12.358841 6.455212 7.721186 27 C 4.959417 8.021453 10.977112 4.825115 6.741555 28 C 6.071266 9.956277 13.448885 7.373215 8.757753 29 C 6.274978 9.377438 12.186068 5.991777 7.904558 30 C 6.752637 10.270815 13.375270 7.178702 8.844309 31 C 8.176437 11.657226 14.625894 8.403749 10.092648 32 H 2.792564 2.406220 6.044668 3.293906 4.038596 33 H 3.253358 3.868233 7.398989 2.520278 2.072736 34 H 3.180028 2.291221 6.433110 3.337616 2.055085 35 H 4.377383 4.998423 6.936520 2.492932 5.170398 36 H 4.823346 4.006357 5.443766 3.066996 5.113610 37 H 3.908461 4.700929 7.049417 3.819857 5.900684 38 H 5.137431 4.527600 6.320604 0.971575 2.519912 39 H 6.387578 4.477586 4.487982 2.324396 3.905701 40 H 6.925845 2.574771 2.601551 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645766 2.961086 5.841428 4.859881 2.124633 43 H 2.445003 6.781910 11.049840 6.068062 6.570667 44 H 7.934116 5.977124 6.585536 4.657650 3.120195 45 H 4.433386 8.663254 12.603472 6.945427 7.931038 46 H 4.880078 7.400435 10.050719 3.911970 6.109792 47 H 6.772713 10.812576 14.442371 8.405236 9.648416 48 H 7.094057 9.852399 12.296668 6.157994 8.238352 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000054 2.252669 0.000000 9 N 7.584627 10.834691 12.915999 0.000000 10 C 3.194209 2.957282 4.400520 10.307645 0.000000 11 C 2.476814 4.454005 5.823766 9.998489 1.554026 12 C 3.547403 2.418460 3.593634 10.365616 1.543370 13 C 4.628595 3.288599 4.147162 11.729980 1.526363 14 C 2.979503 5.373902 6.881713 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074234 4.236197 12.846162 2.558863 17 C 5.429852 3.619108 4.531090 12.087802 2.539147 18 C 1.374995 6.038770 7.785616 6.845785 4.380056 19 C 6.819450 4.964584 4.700318 14.132034 3.846636 20 C 6.765006 4.586844 4.969393 13.434564 3.828263 21 C 6.053844 2.197193 1.319030 12.396244 3.519280 22 C 2.308005 6.442332 7.885295 7.758005 4.737198 23 C 7.341410 5.155259 5.028921 14.374549 4.311337 24 C 2.445362 6.791884 8.700615 5.379525 5.486826 25 C 6.483732 1.320611 1.351415 11.976934 4.057462 26 C 3.731033 7.945970 9.762488 4.820352 6.766371 27 C 2.813730 6.650186 8.743827 4.823101 5.550224 28 C 4.860383 8.826943 10.732096 3.501497 7.862267 29 C 4.194769 7.676681 9.811342 3.503990 6.839507 30 C 5.050894 8.710825 10.759172 2.586587 7.899095 31 C 6.443941 9.855432 11.928203 1.159075 9.216240 32 H 3.318408 4.922219 5.907715 10.900657 2.133957 33 H 2.977123 2.711329 4.198531 9.386403 2.147920 34 H 3.942468 3.294436 3.912066 10.968093 2.193712 35 H 2.716930 5.306389 7.078381 9.185667 2.804511 36 H 4.009531 5.447973 6.769336 10.941961 2.747256 37 H 3.226813 6.382289 7.832660 10.061107 3.485011 38 H 3.768414 2.024623 4.126311 9.647548 1.926691 39 H 5.185098 3.571817 4.909216 11.367037 2.702149 40 H 7.561205 5.763767 5.176219 14.983001 4.705575 41 H 7.497357 5.199543 5.614910 13.827610 4.698394 42 H 6.355825 3.221359 2.146397 12.959735 3.911464 43 H 3.346880 7.271248 8.608507 7.731106 5.745605 44 H 7.216744 2.096394 2.142592 12.218586 4.891954 45 H 4.091827 8.317167 9.969879 5.620910 7.052500 46 H 2.428335 5.933384 8.087987 5.642346 4.774998 47 H 5.825005 9.759151 11.597099 3.479686 8.836933 48 H 4.821952 7.846559 10.046382 3.484270 7.171937 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480135 0.000000 16 C 3.170364 3.063836 1.389456 3.861833 4.479010 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371317 5.852672 4.257269 2.213436 19 C 4.438556 4.369379 2.442786 4.872751 5.810381 20 C 4.704768 4.808446 2.431124 4.633136 6.120545 21 C 4.792448 2.524494 3.429985 5.995709 5.366316 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169984 6.492467 24 C 4.914443 5.501135 6.979108 5.285145 3.571651 25 C 5.581810 3.461678 4.002652 6.489715 6.150487 26 C 6.144775 6.621390 8.269690 6.568703 4.715925 27 C 5.179959 5.774589 6.983524 5.293241 4.100222 28 C 7.328222 7.754270 9.364839 7.626024 5.958055 29 C 6.537152 7.042528 8.246544 6.554574 5.481920 30 C 7.501972 7.943350 9.359972 7.624936 6.283418 31 C 8.873259 9.269069 10.655295 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714522 1.085801 2.893620 4.194910 2.997303 35 H 2.149651 4.146340 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689160 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419916 2.688815 3.745827 3.730919 39 H 3.703446 3.899322 2.122760 3.538918 4.878436 40 H 5.158420 5.039433 3.415549 5.669553 6.460481 41 H 5.578552 5.723182 3.413903 5.318313 6.969984 42 H 4.941080 2.860608 3.749438 6.231322 5.502954 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786196 7.210399 7.006833 45 H 6.334587 6.779758 8.538670 6.892013 4.845435 46 H 4.519083 5.192147 6.137570 4.513490 3.686332 47 H 8.268456 8.647574 10.346993 8.606361 6.854277 48 H 6.995148 7.489894 8.494170 6.867077 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748060 1.387818 8.076424 2.419903 0.000000 21 C 3.400179 4.190249 6.804904 4.131272 4.812851 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705520 1.466535 9.215923 9.074607 25 C 4.521422 4.155542 7.319572 5.120148 4.788864 26 C 9.080991 9.059642 2.503940 10.442281 10.426599 27 C 8.057455 7.472840 2.471646 9.349178 8.840928 28 C 10.267256 10.042524 3.769098 11.619244 11.420360 29 C 9.370693 8.632008 3.747967 10.643836 9.987391 30 C 10.402826 9.856772 4.259226 11.716538 11.226893 31 C 11.743524 11.068666 5.686717 13.041325 12.426942 32 H 2.760639 3.813395 4.307389 3.973681 4.777571 33 H 4.116421 4.455209 3.594589 5.440141 5.706282 34 H 2.947668 4.204134 4.614096 4.235903 5.206716 35 H 4.580977 3.791791 4.031487 5.600569 4.956732 36 H 3.415815 2.923452 5.315200 4.191098 3.782416 37 H 4.580931 4.559247 4.307634 5.533360 5.510789 38 H 3.956532 2.865153 4.874902 5.005956 4.173286 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334771 4.694786 7.032587 4.001152 5.209410 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390805 4.671946 8.060210 5.861195 5.188248 45 H 9.207639 9.455112 2.734136 10.574126 10.798567 46 H 7.291302 6.512879 2.653293 8.536356 7.867812 47 H 11.198419 11.070652 4.643283 12.560338 12.448115 48 H 9.705400 8.710558 4.612886 10.921134 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764673 8.792499 0.000000 24 C 7.847645 2.534264 9.728019 0.000000 25 C 2.083977 7.644013 5.216023 8.073953 0.000000 26 C 8.889420 3.026679 11.028801 1.398222 9.189547 27 C 8.047290 3.762478 9.668254 1.398191 7.930137 28 C 9.956592 4.405712 12.120125 2.416766 10.051008 29 C 9.210098 4.942930 10.891582 2.416757 8.909736 30 C 10.106846 5.207366 12.063345 2.792941 9.928066 31 C 11.354423 6.611673 13.326125 4.220452 11.030680 32 H 4.771389 4.225302 4.816038 5.677280 5.910958 33 H 3.243599 3.768912 6.091359 4.607977 3.877969 34 H 2.645234 4.380469 5.192243 5.889964 4.125361 35 H 6.308978 4.833280 5.727503 4.808715 6.486183 36 H 5.978655 5.788415 4.315966 6.336008 6.422928 37 H 6.866794 4.696290 5.918206 5.337369 7.509299 38 H 3.743993 5.581998 5.059065 5.562390 3.225335 39 H 4.678746 7.179795 3.365265 7.308236 4.239184 40 H 4.578304 8.487907 2.155553 9.943325 5.812649 41 H 5.648286 9.350620 2.135559 9.735985 5.304316 42 H 1.077201 6.800818 4.889307 8.190614 3.140515 43 H 7.491635 1.076197 9.758716 2.940265 8.427009 44 H 3.124390 8.493818 5.744403 8.685446 1.076893 45 H 9.011193 2.731426 11.279804 2.155349 9.531937 46 H 7.442346 4.017644 8.758562 2.137561 7.219967 47 H 10.805606 5.067551 13.111054 3.397110 10.958443 48 H 9.558803 5.880368 11.036003 3.397147 9.038811 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678154 4.915999 6.773058 6.146130 6.979698 34 H 6.899062 6.377839 8.126452 7.687759 8.479587 35 H 6.150578 4.565766 7.074600 5.743900 6.905394 36 H 7.639314 6.260902 8.677010 7.486574 8.615079 37 H 6.509492 5.482743 7.585324 6.720907 7.682278 38 H 6.873424 5.226607 7.725630 6.299113 7.480109 39 H 8.690668 6.897216 9.565422 7.963957 9.247124 40 H 11.112746 10.182987 12.338479 11.505078 12.523707 41 H 11.112527 9.370705 12.031883 10.437424 11.729572 42 H 9.166602 8.548559 10.314489 9.767860 10.593147 43 H 2.920530 4.305733 4.253359 5.305672 5.289060 44 H 9.803760 8.399761 10.562416 9.268803 10.321087 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294440 3.328527 0.000000 34 H 9.846637 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215746 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980788 2.482550 4.885741 4.825136 1.768737 38 H 8.647585 4.021465 2.527256 3.475707 3.438399 39 H 10.390671 4.256081 4.486579 4.652263 3.442166 40 H 13.875082 4.513952 6.118343 4.702634 6.487325 41 H 12.865164 5.744475 6.555641 6.209522 5.500870 42 H 11.887804 4.687316 3.638429 2.544113 6.700408 43 H 6.623418 5.160313 4.587258 5.141616 5.891201 44 H 11.334373 6.845355 4.764004 5.173197 7.096413 45 H 4.572043 6.840004 5.867602 6.891191 6.631529 46 H 4.589354 5.530705 4.446562 5.899178 3.688244 47 H 2.664815 8.941153 7.651611 8.952891 8.098469 48 H 2.666825 8.004647 6.646355 8.236609 5.947184 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023008 4.583689 2.405777 0.000000 40 H 5.021536 6.209501 5.975437 4.938088 0.000000 41 H 4.422089 6.188660 4.731787 2.497905 4.283760 42 H 6.214809 6.991700 4.554509 5.339784 4.212606 43 H 6.831468 5.670336 6.556957 8.231805 9.323959 44 H 7.098661 8.263756 3.744278 4.600378 6.581946 45 H 7.972293 6.748419 7.384645 9.197661 11.157189 46 H 5.406858 4.841024 4.341361 5.882817 9.420576 47 H 9.670479 8.509699 8.744804 10.619197 13.242990 48 H 7.709273 7.107740 6.403241 7.938090 11.838645 41 42 43 44 45 41 H 0.000000 42 H 6.130541 0.000000 43 H 10.389269 7.447206 0.000000 44 H 5.505681 4.152652 9.280201 0.000000 45 H 11.556812 9.167459 2.264017 10.224200 0.000000 46 H 8.351939 8.005003 4.767162 7.662257 4.279378 47 H 13.080876 11.118344 4.706561 11.477707 2.452031 48 H 10.373792 10.204388 6.322573 9.286110 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336691131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938331619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2807 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000003153 -0.000001820 2 9 0.000000135 -0.000003707 -0.000001464 3 9 0.000000348 -0.000000409 -0.000001956 4 8 -0.000000071 0.000001417 0.000000467 5 7 -0.000001070 -0.000001991 0.000002997 6 7 0.000000107 0.000000259 -0.000001082 7 7 -0.000000794 0.000000034 0.000003841 8 7 -0.000001214 -0.000002344 0.000004922 9 7 -0.000000307 0.000005414 0.000002242 10 6 0.000000079 -0.000000395 -0.000000150 11 6 0.000000486 -0.000000696 -0.000002160 12 6 -0.000000491 -0.000002108 0.000001101 13 6 0.000000083 -0.000000441 -0.000000585 14 6 0.000000944 0.000001119 -0.000003405 15 6 0.000000653 -0.000001213 -0.000002044 16 6 0.000000323 -0.000001989 -0.000001424 17 6 0.000000207 0.000001321 -0.000000541 18 6 0.000000188 -0.000000398 -0.000000958 19 6 0.000000057 -0.000002117 -0.000001915 20 6 0.000000319 0.000001312 -0.000000967 21 6 -0.000001037 -0.000003259 0.000003019 22 6 0.000000062 -0.000002803 -0.000001213 23 6 0.000000569 -0.000000412 -0.000001174 24 6 0.000000107 0.000000748 -0.000000310 25 6 -0.000001466 -0.000000874 0.000004572 26 6 0.000000055 0.000000109 -0.000000134 27 6 0.000000049 0.000002568 0.000000338 28 6 -0.000000143 0.000001279 0.000000588 29 6 0.000000055 0.000003839 0.000000872 30 6 -0.000000065 0.000003170 0.000001025 31 6 0.000000242 0.000004718 0.000001561 32 1 0.000000568 -0.000001996 -0.000002753 33 1 -0.000000531 -0.000001672 0.000001653 34 1 -0.000000350 -0.000003339 0.000000516 35 1 0.000000851 0.000002298 -0.000002730 36 1 0.000001026 0.000001339 -0.000003705 37 1 0.000001270 0.000000730 -0.000004752 38 1 -0.000000262 0.000001525 0.000001789 39 1 0.000000232 0.000002612 -0.000000118 40 1 0.000000387 -0.000003435 -0.000002139 41 1 0.000000377 0.000002637 -0.000000795 42 1 -0.000000960 -0.000004583 0.000002478 43 1 0.000000068 -0.000003466 -0.000001183 44 1 -0.000001536 0.000000430 0.000005951 45 1 0.000000044 -0.000001357 -0.000000508 46 1 0.000000182 0.000003115 0.000000157 47 1 -0.000000060 0.000000819 0.000000622 48 1 0.000000059 0.000005346 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000062 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.77D-11 DEPred=-2.89D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.46612611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46028 0.53972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.857976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597312 2.605476 2 9 0 -3.552196 -0.914097 1.745980 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289182 -1.229420 5 7 0 -2.155338 1.985558 0.792042 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943823 2.720322 -0.320326 8 7 0 -3.759625 3.467970 0.783485 9 7 0 8.629808 0.828544 -1.738326 10 6 0 -1.498921 -0.196718 -0.124167 11 6 0 -0.868843 -1.561527 0.269906 12 6 0 -1.356870 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487941 -0.938984 15 6 0 0.484341 -1.383567 0.891251 16 6 0 -3.928509 -0.752155 0.455803 17 6 0 -3.410409 -0.241539 -1.794937 18 6 0 2.646542 -0.947029 1.074616 19 6 0 -5.262376 -0.941263 0.156305 20 6 0 -4.740096 -0.422355 -2.148882 21 6 0 -3.247948 2.435162 1.424837 22 6 0 2.385733 -1.203353 2.393208 23 6 0 -5.644070 -0.769091 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930791 3.596652 -0.276136 26 6 0 5.115886 -0.571067 1.249855 27 6 0 4.003001 -0.208019 -0.854870 28 6 0 6.321954 -0.210246 0.681427 29 6 0 5.204978 0.153629 -1.433414 30 6 0 6.373614 0.155423 -0.667381 31 6 0 7.618530 0.527015 -1.258900 32 1 0 -1.530335 -1.997879 1.019776 33 1 0 -0.309794 1.097457 1.110601 34 1 0 -1.677509 0.381426 1.984441 35 1 0 -0.088051 -2.064628 -1.668716 36 1 0 -1.750474 -2.615716 -1.401893 37 1 0 -0.402007 -3.464947 -0.634807 38 1 0 -1.000100 1.231875 -1.316829 39 1 0 -2.680048 0.024186 -2.544447 40 1 0 -5.973703 -1.208771 0.922017 41 1 0 -5.077578 -0.298333 -3.166830 42 1 0 -3.619631 1.987734 2.331491 43 1 0 3.059520 -1.180694 3.232074 44 1 0 -3.048007 4.353603 -1.033092 45 1 0 5.093734 -0.861400 2.290930 46 1 0 3.092494 -0.211896 -1.435498 47 1 0 7.227138 -0.212463 1.271165 48 1 0 5.247053 0.436299 -2.475379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661512 3.073116 4.828743 7 N 5.862478 4.479452 6.298305 2.843793 1.349808 8 N 7.011567 4.491318 5.888895 4.798317 2.184344 9 N 9.333278 12.789778 15.664039 9.440789 11.138259 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550778 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825447 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152662 7.798573 2.983031 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617453 25 C 6.978944 4.982163 6.172244 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455205 7.721179 27 C 4.959419 8.021470 10.977120 4.825136 6.741605 28 C 6.071266 9.956281 13.448885 7.373212 8.757754 29 C 6.274979 9.377456 12.186076 5.991798 7.904610 30 C 6.752638 10.270827 13.375274 7.178711 8.844338 31 C 8.176439 11.657239 14.625899 8.403760 10.092680 32 H 2.792565 2.406217 6.044672 3.293906 4.038596 33 H 3.253342 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819857 5.900684 38 H 5.137416 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905696 40 H 6.925845 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645762 2.961080 5.841406 4.859875 2.124632 43 H 2.445002 6.781913 11.049842 6.068055 6.570665 44 H 7.934102 5.977133 6.585542 4.657650 3.120195 45 H 4.433385 8.663248 12.603468 6.945412 7.931007 46 H 4.880081 7.400460 10.050731 3.912007 6.109867 47 H 6.772712 10.812575 14.442369 8.405228 9.648404 48 H 7.094059 9.852422 12.296679 6.158025 8.238424 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834723 12.916043 0.000000 10 C 3.194214 2.957285 4.400518 10.307659 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547415 2.418461 3.593634 10.365645 1.543370 13 C 4.628598 3.288606 4.147157 11.729990 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846173 2.558862 17 C 5.429854 3.619112 4.531079 12.087809 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964593 4.700315 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434569 3.828263 21 C 6.053856 2.197193 1.319030 12.396287 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028911 14.374555 4.311337 24 C 2.445362 6.791895 8.700633 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976972 4.057462 26 C 3.731035 7.945954 9.762480 4.820352 6.766368 27 C 2.813729 6.650236 8.743883 4.823101 5.550243 28 C 4.860384 8.826936 10.732098 3.501497 7.862267 29 C 4.194768 7.676733 9.811402 3.503990 6.839527 30 C 5.050895 8.710849 10.759206 2.586587 7.899106 31 C 6.443942 9.855460 11.928243 1.159075 9.216253 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977138 2.711326 4.198532 9.386437 2.147920 34 H 3.942482 3.294437 3.912066 10.968122 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447978 6.769329 10.941954 2.747256 37 H 3.226806 6.382291 7.832656 10.061089 3.485010 38 H 3.768415 2.024624 4.126309 9.647563 1.926691 39 H 5.185099 3.571818 4.909202 11.367043 2.702149 40 H 7.561206 5.763777 5.176219 14.983011 4.705574 41 H 7.497358 5.199546 5.614893 13.827614 4.698394 42 H 6.355839 3.221359 2.146397 12.959780 3.911457 43 H 3.346880 7.271239 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218624 4.891956 45 H 4.091831 8.317127 9.969845 5.620910 7.052489 46 H 2.428332 5.933464 8.088068 5.642346 4.775030 47 H 5.825007 9.759129 11.597086 3.479686 8.836928 48 H 4.821951 7.846636 10.046466 3.484270 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501150 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144777 6.621387 8.269687 6.568712 4.715926 27 C 5.179958 5.774631 6.983539 5.293223 4.100222 28 C 7.328224 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042570 8.246559 6.554556 5.481920 30 C 7.501973 7.943374 9.359980 7.624930 6.283419 31 C 8.873260 9.269096 10.655305 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688819 3.745829 3.730913 39 H 3.703448 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749424 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334591 6.779736 8.538662 6.892033 4.845438 46 H 4.519082 5.192209 6.137593 4.513458 3.686331 47 H 8.268458 8.647567 10.346990 8.606371 6.854278 48 H 6.995146 7.489950 8.494191 6.867050 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190235 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705522 1.466535 9.215927 9.074609 25 C 4.521426 4.155539 7.319576 5.120153 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057469 7.472851 2.471646 9.349189 8.840936 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370708 8.632019 3.747967 10.643848 9.987400 30 C 10.402835 9.856777 4.259227 11.716545 11.226897 31 C 11.743534 11.068672 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415806 2.923454 5.315200 4.191090 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865157 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032602 4.001134 5.209388 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390813 4.671946 8.060212 5.861204 5.188250 45 H 9.207633 9.455104 2.734137 10.574121 10.798561 46 H 7.291323 6.512897 2.653293 8.536374 7.867826 47 H 11.198417 11.070648 4.643284 12.560336 12.448111 48 H 9.705420 8.710575 4.612886 10.921151 10.029308 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847666 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216024 8.073966 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189533 27 C 8.047344 3.762481 9.668263 1.398191 7.930191 28 C 9.956599 4.405712 12.120125 2.416767 10.051004 29 C 9.210155 4.942933 10.891591 2.416757 8.909794 30 C 10.106881 5.207367 12.063350 2.792942 9.928095 31 C 11.354462 6.611674 13.326132 4.220453 11.030714 32 H 4.771386 4.225302 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607996 3.877968 34 H 2.645235 4.380473 5.192240 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581986 5.059071 5.562390 3.225334 39 H 4.678732 7.179792 3.365265 7.308237 4.239176 40 H 4.578298 8.487908 2.155553 9.943329 5.812656 41 H 5.648269 9.350619 2.135559 9.735985 5.304311 42 H 1.077201 6.800827 4.889285 8.190638 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744409 8.685456 1.076893 45 H 9.011165 2.731422 11.279799 2.155349 9.531896 46 H 7.442422 4.017648 8.758576 2.137561 7.220050 47 H 10.805599 5.067549 13.111051 3.397111 10.958422 48 H 9.558880 5.880370 11.036017 3.397147 9.038895 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678148 4.916051 6.773062 6.146181 6.979727 34 H 6.899063 6.377879 8.126459 7.687799 8.479612 35 H 6.150588 4.565747 7.074608 5.743883 6.905389 36 H 7.639322 6.260887 8.677016 7.486560 8.615074 37 H 6.509503 5.482709 7.585328 6.720874 7.682263 38 H 6.873409 5.226636 7.725621 6.299143 7.480119 39 H 8.690663 6.897226 9.565420 7.963968 9.247128 40 H 11.112745 10.182998 12.338481 11.505090 12.523714 41 H 11.112524 9.370711 12.031881 10.437431 11.729575 42 H 9.166605 8.548612 10.314502 9.767916 10.593184 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803743 8.399815 10.562408 9.268862 10.321114 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294472 3.328525 0.000000 34 H 9.846664 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825137 1.768737 38 H 8.647599 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652261 3.442164 40 H 13.875090 4.513952 6.118342 4.702632 6.487317 41 H 12.865168 5.744480 6.555639 6.209520 5.500865 42 H 11.887846 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891204 44 H 11.334407 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867574 6.891175 6.631550 46 H 4.589354 5.530701 4.446639 5.899233 3.688208 47 H 2.664816 8.941154 7.651603 8.952888 8.098482 48 H 2.666825 8.004643 6.646422 8.236660 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214794 6.991693 4.554504 5.339767 4.212590 43 H 6.831469 5.670339 6.556945 8.231802 9.323962 44 H 7.098663 8.263757 3.744278 4.600374 6.581957 45 H 7.972311 6.748449 7.384615 9.197652 11.157184 46 H 5.406831 4.840970 4.341415 5.882835 9.420593 47 H 9.670490 8.509714 8.744785 10.619191 13.242988 48 H 7.709250 7.107693 6.403288 7.938106 11.838661 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447217 0.000000 44 H 5.505679 4.152652 9.280193 0.000000 45 H 11.556806 9.167440 2.264008 10.224154 0.000000 46 H 8.351950 8.005074 4.767168 7.662341 4.279379 47 H 13.080872 11.118344 4.706557 11.477682 2.452030 48 H 10.373803 10.204462 6.322578 9.286198 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332636022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934276468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3340 2780. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000003407 -0.000002018 2 9 0.000000108 -0.000003730 -0.000001487 3 9 0.000000444 -0.000000407 -0.000001883 4 8 -0.000000030 0.000001463 0.000000478 5 7 -0.000000751 -0.000001907 0.000002689 6 7 0.000000323 0.000000216 -0.000001128 7 7 -0.000001040 -0.000000253 0.000003796 8 7 -0.000001335 -0.000002385 0.000004572 9 7 -0.000000126 0.000005550 0.000002191 10 6 0.000000044 -0.000000354 -0.000000299 11 6 0.000000520 -0.000000698 -0.000002089 12 6 -0.000000452 -0.000001923 0.000001144 13 6 0.000000138 -0.000000388 -0.000000722 14 6 0.000000941 0.000001024 -0.000003415 15 6 0.000000337 -0.000001080 -0.000001752 16 6 0.000000225 -0.000002043 -0.000001295 17 6 0.000000225 0.000001292 -0.000000539 18 6 0.000000229 -0.000000563 -0.000000866 19 6 0.000000266 -0.000002109 -0.000001685 20 6 0.000000365 0.000001321 -0.000000929 21 6 -0.000001070 -0.000003180 0.000003235 22 6 0.000000167 -0.000002488 -0.000001360 23 6 0.000000338 -0.000000387 -0.000001538 24 6 0.000000055 0.000000704 -0.000000251 25 6 -0.000001317 -0.000000668 0.000004925 26 6 0.000000064 0.000000078 -0.000000138 27 6 0.000000156 0.000002648 0.000000264 28 6 -0.000000018 0.000001315 0.000000445 29 6 0.000000088 0.000003885 0.000000945 30 6 -0.000000019 0.000003220 0.000001031 31 6 -0.000000211 0.000004456 0.000001722 32 1 0.000000572 -0.000001979 -0.000002810 33 1 -0.000000543 -0.000001674 0.000001664 34 1 -0.000000383 -0.000003397 0.000000538 35 1 0.000000876 0.000002314 -0.000002757 36 1 0.000001041 0.000001340 -0.000003695 37 1 0.000001264 0.000000750 -0.000004749 38 1 -0.000000336 0.000001470 0.000001789 39 1 0.000000205 0.000002602 -0.000000073 40 1 0.000000291 -0.000003438 -0.000002140 41 1 0.000000388 0.000002619 -0.000000774 42 1 -0.000001003 -0.000004584 0.000002613 43 1 0.000000054 -0.000003443 -0.000001182 44 1 -0.000001493 0.000000340 0.000005969 45 1 0.000000034 -0.000001405 -0.000000523 46 1 0.000000184 0.000003131 0.000000177 47 1 -0.000000112 0.000000791 0.000000591 48 1 0.000000049 0.000005359 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.09D-11 DEPred=-2.86D-11 R= 7.32D-01 Trust test= 7.32D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.02698044D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 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-0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.020573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597327 2.605477 2 9 0 -3.552194 -0.914079 1.745986 3 9 0 -6.931272 -0.946166 -1.482588 4 8 0 -0.781811 0.289166 -1.229429 5 7 0 -2.155325 1.985559 0.792027 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943815 2.720313 -0.320349 8 7 0 -3.759605 3.467980 0.783470 9 7 0 8.629796 0.828580 -1.738316 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868845 -1.561534 0.269909 12 6 0 -1.356861 0.807935 1.038786 13 6 0 -2.968061 -0.400398 -0.484619 14 6 0 -0.773308 -2.487954 -0.938976 15 6 0 0.484339 -1.383574 0.891254 16 6 0 -3.928509 -0.752146 0.455809 17 6 0 -3.410411 -0.241553 -1.794937 18 6 0 2.646539 -0.947036 1.074618 19 6 0 -5.262377 -0.941252 0.156314 20 6 0 -4.740099 -0.422367 -2.148879 21 6 0 -3.247928 2.435174 1.424827 22 6 0 2.385731 -1.203365 2.393210 23 6 0 -5.644073 -0.769089 -1.162305 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930778 3.596649 -0.276158 26 6 0 5.115888 -0.571107 1.249848 27 6 0 4.002988 -0.207974 -0.854855 28 6 0 6.321955 -0.210276 0.681421 29 6 0 5.204962 0.153684 -1.433397 30 6 0 6.373605 0.155440 -0.667374 31 6 0 7.618519 0.527042 -1.258892 32 1 0 -1.530340 -1.997880 1.019780 33 1 0 -0.309784 1.097454 1.110585 34 1 0 -1.677498 0.381433 1.984434 35 1 0 -0.088052 -2.064647 -1.668709 36 1 0 -1.750477 -2.615728 -1.401886 37 1 0 -0.402015 -3.464960 -0.634793 38 1 0 -1.000100 1.231858 -1.316845 39 1 0 -2.680049 0.024163 -2.544451 40 1 0 -5.973703 -1.208750 0.922029 41 1 0 -5.077582 -0.298352 -3.166827 42 1 0 -3.619607 1.987756 2.331488 43 1 0 3.059519 -1.180705 3.232076 44 1 0 -3.047996 4.353594 -1.033120 45 1 0 5.093744 -0.861479 2.290911 46 1 0 3.092475 -0.211822 -1.435474 47 1 0 7.227145 -0.212524 1.271150 48 1 0 5.247030 0.436391 -2.475352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946631 3.356960 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828732 7 N 5.862491 4.479445 6.298300 2.843792 1.349808 8 N 7.011576 4.491314 5.888902 4.798320 2.184344 9 N 9.333277 12.789765 15.664033 9.440777 11.138226 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550788 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172327 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235071 9.913313 4.311660 5.633637 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788286 3.378345 5.783904 4.210957 1.340288 22 C 1.712068 5.980095 10.094281 5.038302 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603866 11.055692 5.099749 6.617437 25 C 6.978955 4.982157 6.172243 4.057859 2.082776 26 C 4.700953 8.689041 12.358841 6.455210 7.721184 27 C 4.959417 8.021454 10.977113 4.825117 6.741559 28 C 6.071266 9.956277 13.448884 7.373214 8.757751 29 C 6.274978 9.377440 12.186069 5.991779 7.904563 30 C 6.752637 10.270816 13.375270 7.178702 8.844311 31 C 8.176438 11.657227 14.625895 8.403749 10.092649 32 H 2.792564 2.406219 6.044669 3.293906 4.038596 33 H 3.253357 3.868232 7.398988 2.520278 2.072736 34 H 3.180027 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936519 2.492931 5.170398 36 H 4.823346 4.006356 5.443766 3.066996 5.113609 37 H 3.908463 4.700928 7.049417 3.819856 5.900684 38 H 5.137429 4.527600 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816208 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645766 2.961082 5.841421 4.859879 2.124633 43 H 2.445003 6.781910 11.049840 6.068061 6.570667 44 H 7.934115 5.977125 6.585538 4.657650 3.120195 45 H 4.433386 8.663253 12.603471 6.945425 7.931033 46 H 4.880079 7.400438 10.050721 3.911974 6.109800 47 H 6.772713 10.812575 14.442370 8.405234 9.648413 48 H 7.094057 9.852401 12.296669 6.157997 8.238359 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834691 12.916002 0.000000 10 C 3.194209 2.957283 4.400520 10.307646 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547404 2.418461 3.593634 10.365618 1.543370 13 C 4.628595 3.288602 4.147161 11.729980 1.526363 14 C 2.979503 5.373903 6.881711 10.002834 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524483 16 C 5.496477 4.074236 4.236196 12.846162 2.558862 17 C 5.429852 3.619110 4.531088 12.087802 2.539147 18 C 1.374995 6.038769 7.785616 6.845785 4.380056 19 C 6.819450 4.964586 4.700316 14.132034 3.846636 20 C 6.765006 4.586846 4.969390 13.434564 3.828263 21 C 6.053845 2.197193 1.319030 12.396247 3.519278 22 C 2.308005 6.442331 7.885296 7.758005 4.737198 23 C 7.341409 5.155262 5.028918 14.374549 4.311337 24 C 2.445362 6.791884 8.700616 5.379526 5.486826 25 C 6.483732 1.320611 1.351415 11.976935 4.057462 26 C 3.731033 7.945966 9.762485 4.820352 6.766370 27 C 2.813730 6.650190 8.743832 4.823101 5.550225 28 C 4.860383 8.826939 10.732094 3.501497 7.862266 29 C 4.194769 7.676684 9.811347 3.503990 6.839509 30 C 5.050894 8.710825 10.759174 2.586587 7.899096 31 C 6.443941 9.855432 11.928205 1.159075 9.216241 32 H 3.318408 4.922220 5.907715 10.900657 2.133958 33 H 2.977124 2.711328 4.198532 9.386406 2.147920 34 H 3.942469 3.294437 3.912066 10.968096 2.193712 35 H 2.716930 5.306390 7.078379 9.185667 2.804510 36 H 4.009532 5.447975 6.769334 10.941961 2.747256 37 H 3.226813 6.382290 7.832659 10.061106 3.485011 38 H 3.768413 2.024624 4.126311 9.647547 1.926691 39 H 5.185098 3.571819 4.909213 11.367037 2.702149 40 H 7.561204 5.763769 5.176218 14.983002 4.705574 41 H 7.497357 5.199545 5.614906 13.827610 4.698394 42 H 6.355826 3.221359 2.146397 12.959740 3.911462 43 H 3.346880 7.271246 8.608508 7.731107 5.745605 44 H 7.216744 2.096394 2.142592 12.218586 4.891955 45 H 4.091827 8.317160 9.969874 5.620911 7.052498 46 H 2.428334 5.933392 8.087995 5.642346 4.775002 47 H 5.825005 9.759145 11.597096 3.479686 8.836932 48 H 4.821952 7.846566 10.046389 3.484270 7.171939 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429983 5.995708 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501136 6.979108 5.285145 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144775 6.621389 8.269689 6.568705 4.715925 27 C 5.179959 5.774593 6.983525 5.293240 4.100222 28 C 7.328223 7.754269 9.364838 7.626025 5.958055 29 C 6.537152 7.042532 8.246545 6.554572 5.481920 30 C 7.501972 7.943352 9.359972 7.624937 6.283418 31 C 8.873259 9.269071 10.655296 8.922741 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745827 3.730917 39 H 3.703446 3.899322 2.122760 3.538918 4.878436 40 H 5.158420 5.039433 3.415549 5.669552 6.460481 41 H 5.578552 5.723182 3.413903 5.318313 6.969984 42 H 4.941078 2.860607 3.749433 6.231319 5.502955 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437027 4.441220 4.786198 7.210399 7.006833 45 H 6.334587 6.779754 8.538669 6.892017 4.845435 46 H 4.519083 5.192154 6.137572 4.513487 3.686332 47 H 8.268456 8.647571 10.346992 8.606363 6.854277 48 H 6.995148 7.489899 8.494172 6.867074 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400176 4.190245 6.804905 4.131269 4.812846 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705520 1.466535 9.215923 9.074607 25 C 4.521422 4.155542 7.319572 5.120149 4.788863 26 C 9.080990 9.059641 2.503940 10.442280 10.426598 27 C 8.057456 7.472841 2.471646 9.349179 8.840929 28 C 10.267255 10.042523 3.769098 11.619243 11.420360 29 C 9.370694 8.632009 3.747967 10.643837 9.987391 30 C 10.402826 9.856772 4.259227 11.716538 11.226893 31 C 11.743524 11.068666 5.686718 13.041326 12.426942 32 H 2.760639 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947668 4.204134 4.614097 4.235903 5.206716 35 H 4.580976 3.791790 4.031487 5.600568 4.956731 36 H 3.415814 2.923452 5.315201 4.191097 3.782416 37 H 4.580931 4.559247 4.307634 5.533360 5.510789 38 H 3.956533 2.865154 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146782 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334765 4.694781 7.032589 4.001146 5.209403 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390807 4.671947 8.060209 5.861197 5.188250 45 H 9.207638 9.455110 2.734136 10.574125 10.798566 46 H 7.291304 6.512881 2.653293 8.536358 7.867813 47 H 11.198418 11.070651 4.643283 12.560337 12.448114 48 H 9.705402 8.710560 4.612886 10.921135 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764669 8.792499 0.000000 24 C 7.847647 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216023 8.073953 0.000000 26 C 8.889419 3.026679 11.028801 1.398222 9.189544 27 C 8.047295 3.762479 9.668255 1.398191 7.930142 28 C 9.956592 4.405712 12.120125 2.416766 10.051005 29 C 9.210103 4.942931 10.891582 2.416757 8.909740 30 C 10.106849 5.207366 12.063345 2.792941 9.928067 31 C 11.354426 6.611673 13.326126 4.220453 11.030681 32 H 4.771388 4.225302 4.816038 5.677280 5.910958 33 H 3.243599 3.768912 6.091359 4.607978 3.877968 34 H 2.645235 4.380470 5.192243 5.889966 4.125361 35 H 6.308976 4.833280 5.727502 4.808716 6.486182 36 H 5.978652 5.788415 4.315966 6.336008 6.422927 37 H 6.866793 4.696291 5.918206 5.337368 7.509299 38 H 3.743992 5.581996 5.059067 5.562388 3.225335 39 H 4.678742 7.179795 3.365265 7.308236 4.239183 40 H 4.578301 8.487906 2.155553 9.943325 5.812650 41 H 5.648282 9.350620 2.135559 9.735985 5.304316 42 H 1.077201 6.800820 4.889300 8.190617 3.140515 43 H 7.491637 1.076197 9.758716 2.940265 8.427009 44 H 3.124390 8.493817 5.744405 8.685445 1.076893 45 H 9.011189 2.731425 11.279803 2.155349 9.531931 46 H 7.442354 4.017644 8.758564 2.137561 7.219975 47 H 10.805604 5.067550 13.111053 3.397110 10.958438 48 H 9.558810 5.880368 11.036004 3.397147 9.038818 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678152 4.916003 6.773057 6.146134 6.979700 34 H 6.899061 6.377843 8.126451 7.687763 8.479589 35 H 6.150580 4.565764 7.074602 5.743899 6.905394 36 H 7.639316 6.260901 8.677012 7.486573 8.615079 37 H 6.509494 5.482740 7.585325 6.720904 7.682277 38 H 6.873420 5.226608 7.725627 6.299114 7.480108 39 H 8.690667 6.897217 9.565422 7.963958 9.247124 40 H 11.112745 10.182988 12.338479 11.505078 12.523707 41 H 11.112526 9.370705 12.031883 10.437424 11.729572 42 H 9.166602 8.548564 10.314491 9.767865 10.593150 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803756 8.399765 10.562412 9.268807 10.321087 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294442 3.328527 0.000000 34 H 9.846639 2.571641 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980787 2.482550 4.885741 4.825137 1.768737 38 H 8.647584 4.021465 2.527255 3.475707 3.438399 39 H 10.390671 4.256081 4.486579 4.652263 3.442165 40 H 13.875082 4.513952 6.118342 4.702634 6.487324 41 H 12.865165 5.744475 6.555640 6.209522 5.500869 42 H 11.887808 4.687313 3.638430 2.544112 6.700405 43 H 6.623418 5.160313 4.587258 5.141616 5.891201 44 H 11.334374 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867598 6.891189 6.631532 46 H 4.589354 5.530705 4.446570 5.899184 3.688240 47 H 2.664815 8.941153 7.651609 8.952889 8.098471 48 H 2.666825 8.004646 6.646362 8.236614 5.947181 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023009 4.583689 2.405779 0.000000 40 H 5.021534 6.209500 5.975438 4.938088 0.000000 41 H 4.422089 6.188661 4.731790 2.497905 4.283760 42 H 6.214804 6.991698 4.554507 5.339779 4.212600 43 H 6.831468 5.670336 6.556955 8.231805 9.323959 44 H 7.098662 8.263757 3.744278 4.600379 6.581949 45 H 7.972296 6.748424 7.384640 9.197660 11.157187 46 H 5.406855 4.841018 4.341365 5.882819 9.420578 47 H 9.670481 8.509702 8.744799 10.619196 13.242988 48 H 7.709272 7.107735 6.403244 7.938091 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389269 7.447210 0.000000 44 H 5.505682 4.152652 9.280200 0.000000 45 H 11.556811 9.167457 2.264016 10.224192 0.000000 46 H 8.351940 8.005010 4.767163 7.662265 4.279378 47 H 13.080875 11.118344 4.706560 11.477701 2.452031 48 H 10.373793 10.204396 6.322574 9.286117 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337180699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938821160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2799 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1291 809. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003291 -0.000001887 2 9 0.000000110 -0.000003709 -0.000001566 3 9 0.000000394 -0.000000407 -0.000001938 4 8 -0.000000046 0.000001416 0.000000464 5 7 -0.000001100 -0.000001924 0.000003055 6 7 0.000000139 0.000000217 -0.000001148 7 7 -0.000000763 -0.000000192 0.000003783 8 7 -0.000001275 -0.000002521 0.000004892 9 7 -0.000000224 0.000005471 0.000002224 10 6 0.000000042 -0.000000384 -0.000000188 11 6 0.000000438 -0.000000711 -0.000002121 12 6 -0.000000485 -0.000002009 0.000001102 13 6 0.000000078 -0.000000450 -0.000000522 14 6 0.000000944 0.000001065 -0.000003402 15 6 0.000000592 -0.000001099 -0.000001937 16 6 0.000000198 -0.000002031 -0.000001384 17 6 0.000000274 0.000001320 -0.000000512 18 6 0.000000104 -0.000000497 -0.000000972 19 6 0.000000256 -0.000002094 -0.000001840 20 6 0.000000255 0.000001311 -0.000000986 21 6 -0.000000987 -0.000003246 0.000003038 22 6 0.000000057 -0.000002665 -0.000001140 23 6 0.000000468 -0.000000430 -0.000001186 24 6 0.000000170 0.000000747 -0.000000289 25 6 -0.000001467 -0.000000636 0.000004702 26 6 0.000000181 0.000000125 -0.000000091 27 6 0.000000118 0.000002621 0.000000186 28 6 -0.000000082 0.000001355 0.000000370 29 6 0.000000242 0.000003849 0.000000980 30 6 0.000000040 0.000003214 0.000000990 31 6 -0.000000211 0.000004525 0.000001739 32 1 0.000000588 -0.000001980 -0.000002796 33 1 -0.000000535 -0.000001671 0.000001654 34 1 -0.000000350 -0.000003350 0.000000493 35 1 0.000000866 0.000002305 -0.000002746 36 1 0.000001037 0.000001340 -0.000003700 37 1 0.000001265 0.000000745 -0.000004755 38 1 -0.000000292 0.000001534 0.000001777 39 1 0.000000246 0.000002628 -0.000000135 40 1 0.000000368 -0.000003431 -0.000002176 41 1 0.000000378 0.000002640 -0.000000822 42 1 -0.000000944 -0.000004536 0.000002442 43 1 0.000000077 -0.000003454 -0.000001175 44 1 -0.000001509 0.000000419 0.000005924 45 1 0.000000017 -0.000001354 -0.000000505 46 1 0.000000164 0.000003092 0.000000170 47 1 -0.000000134 0.000000824 0.000000611 48 1 0.000000032 0.000005309 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000063 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 3.09D-11 DEPred=-6.02D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.46153689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23483 0.76517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 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0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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 0.000020 0.000004 NO Predicted change in Energy=-2.585984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597317 2.605476 2 9 0 -3.552195 -0.914092 1.745982 3 9 0 -6.931269 -0.946168 -1.482596 4 8 0 -0.781812 0.289178 -1.229422 5 7 0 -2.155334 1.985558 0.792038 6 7 0 1.555548 -1.055263 0.244779 7 7 0 -1.943819 2.720320 -0.320332 8 7 0 -3.759619 3.467973 0.783481 9 7 0 8.629804 0.828555 -1.738323 10 6 0 -1.498920 -0.196719 -0.124168 11 6 0 -0.868844 -1.561529 0.269907 12 6 0 -1.356868 0.807935 1.038794 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773305 -2.487945 -0.938982 15 6 0 0.484340 -1.383569 0.891251 16 6 0 -3.928509 -0.752153 0.455805 17 6 0 -3.410410 -0.241543 -1.794936 18 6 0 2.646541 -0.947031 1.074616 19 6 0 -5.262377 -0.941260 0.156308 20 6 0 -4.740097 -0.422358 -2.148881 21 6 0 -3.247942 2.435165 1.424834 22 6 0 2.385732 -1.203358 2.393208 23 6 0 -5.644071 -0.769090 -1.162311 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930786 3.596651 -0.276142 26 6 0 5.115886 -0.571077 1.249853 27 6 0 4.002998 -0.208008 -0.854866 28 6 0 6.321954 -0.210253 0.681426 29 6 0 5.204974 0.153643 -1.433409 30 6 0 6.373611 0.155428 -0.667379 31 6 0 7.618526 0.527023 -1.258897 32 1 0 -1.530336 -1.997880 1.019777 33 1 0 -0.309791 1.097456 1.110596 34 1 0 -1.677506 0.381427 1.984439 35 1 0 -0.088052 -2.064633 -1.668715 36 1 0 -1.750475 -2.615719 -1.401891 37 1 0 -0.402009 -3.464951 -0.634804 38 1 0 -1.000099 1.231870 -1.316833 39 1 0 -2.680048 0.024180 -2.544448 40 1 0 -5.973703 -1.208765 0.922021 41 1 0 -5.077579 -0.298338 -3.166828 42 1 0 -3.619625 1.987740 2.331489 43 1 0 3.059520 -1.180699 3.232075 44 1 0 -3.048002 4.353602 -1.033100 45 1 0 5.093736 -0.861419 2.290925 46 1 0 3.092490 -0.211878 -1.435492 47 1 0 7.227139 -0.212477 1.271162 48 1 0 5.247047 0.436322 -2.475372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946623 3.356963 6.048020 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073115 4.828739 7 N 5.862481 4.479450 6.298305 2.843793 1.349808 8 N 7.011570 4.491317 5.888897 4.798318 2.184344 9 N 9.333277 12.789774 15.664037 9.440785 11.138249 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809135 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235074 9.913314 4.311660 5.633643 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788280 3.378347 5.783897 4.210955 1.340288 22 C 1.712068 5.980097 10.094282 5.038298 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099751 6.617448 25 C 6.978947 4.982162 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455206 7.721179 27 C 4.959419 8.021465 10.977118 4.825131 6.741593 28 C 6.071266 9.956279 13.448885 7.373212 8.757752 29 C 6.274979 9.377452 12.186074 5.991793 7.904597 30 C 6.752637 10.270823 13.375273 7.178709 8.844330 31 C 8.176438 11.657235 14.625898 8.403756 10.092671 32 H 2.792564 2.406217 6.044671 3.293906 4.038596 33 H 3.253346 3.868233 7.398988 2.520278 2.072735 34 H 3.180022 2.291221 6.433108 3.337617 2.055085 35 H 4.377387 4.998418 6.936514 2.492931 5.170397 36 H 4.823349 4.006349 5.443762 3.066999 5.113608 37 H 3.908469 4.700925 7.049415 3.819856 5.900684 38 H 5.137419 4.527602 6.320609 0.971575 2.519911 39 H 6.387575 4.477586 4.487982 2.324396 3.905697 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424788 42 H 5.645763 2.961080 5.841408 4.859875 2.124632 43 H 2.445002 6.781911 11.049841 6.068057 6.570666 44 H 7.934106 5.977132 6.585542 4.657650 3.120195 45 H 4.433386 8.663248 12.603468 6.945415 7.931012 46 H 4.880081 7.400454 10.050729 3.911999 6.109850 47 H 6.772712 10.812575 14.442369 8.405229 9.648405 48 H 7.094058 9.852416 12.296677 6.158017 8.238406 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834712 12.916030 0.000000 10 C 3.194212 2.957285 4.400518 10.307655 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547411 2.418461 3.593634 10.365637 1.543370 13 C 4.628597 3.288606 4.147158 11.729987 1.526363 14 C 2.979501 5.373905 6.881709 10.002829 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496479 4.074242 4.236196 12.846169 2.558862 17 C 5.429854 3.619113 4.531081 12.087807 2.539147 18 C 1.374995 6.038771 7.785622 6.845785 4.380057 19 C 6.819451 4.964592 4.700316 14.132040 3.846636 20 C 6.765007 4.586849 4.969382 13.434568 3.828263 21 C 6.053853 2.197193 1.319030 12.396275 3.519276 22 C 2.308005 6.442326 7.885296 7.758006 4.737197 23 C 7.341411 5.155266 5.028913 14.374554 4.311337 24 C 2.445362 6.791891 8.700628 5.379526 5.486830 25 C 6.483737 1.320611 1.351415 11.976960 4.057462 26 C 3.731035 7.945956 9.762480 4.820352 6.766368 27 C 2.813729 6.650223 8.743869 4.823101 5.550239 28 C 4.860384 8.826935 10.732096 3.501497 7.862267 29 C 4.194768 7.676719 9.811387 3.503989 6.839522 30 C 5.050895 8.710842 10.759196 2.586587 7.899103 31 C 6.443941 9.855451 11.928231 1.159075 9.216249 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977134 2.711327 4.198532 9.386427 2.147920 34 H 3.942478 3.294437 3.912066 10.968114 2.193712 35 H 2.716929 5.306391 7.078376 9.185663 2.804510 36 H 4.009530 5.447978 6.769330 10.941957 2.747256 37 H 3.226808 6.382291 7.832657 10.061094 3.485010 38 H 3.768414 2.024624 4.126309 9.647558 1.926691 39 H 5.185099 3.571819 4.909205 11.367041 2.702149 40 H 7.561206 5.763776 5.176219 14.983008 4.705574 41 H 7.497358 5.199546 5.614896 13.827613 4.698394 42 H 6.355835 3.221359 2.146397 12.959768 3.911458 43 H 3.346880 7.271241 8.608508 7.731108 5.745603 44 H 7.216749 2.096394 2.142592 12.218611 4.891956 45 H 4.091830 8.317134 9.969851 5.620910 7.052491 46 H 2.428333 5.933445 8.088049 5.642346 4.775023 47 H 5.825006 9.759131 11.597086 3.479686 8.836929 48 H 4.821951 7.846617 10.046445 3.484270 7.171957 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704769 4.808444 2.431123 4.633135 6.120545 21 C 4.792446 2.524494 3.429978 5.995704 5.366319 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501146 6.979110 5.285143 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269688 6.568710 4.715926 27 C 5.179959 5.774621 6.983535 5.293227 4.100222 28 C 7.328224 7.754271 9.364839 7.626028 5.958056 29 C 6.537152 7.042560 8.246555 6.554561 5.481920 30 C 7.501973 7.943368 9.359978 7.624932 6.283418 31 C 8.873260 9.269088 10.655302 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893619 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669547 6.460482 41 H 5.578553 5.723180 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749425 6.231314 5.502957 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334590 6.779740 8.538664 6.892029 4.845437 46 H 4.519082 5.192195 6.137587 4.513466 3.686331 47 H 8.268457 8.647567 10.346990 8.606370 6.854278 48 H 6.995147 7.489936 8.494186 6.867057 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190237 6.804913 4.131265 4.812838 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705522 1.466535 9.215926 9.074608 25 C 4.521426 4.155540 7.319575 5.120153 4.788862 26 C 9.080990 9.059639 2.503940 10.442280 10.426596 27 C 8.057465 7.472849 2.471646 9.349187 8.840935 28 C 10.267256 10.042522 3.769098 11.619244 11.420359 29 C 9.370705 8.632017 3.747967 10.643845 9.987398 30 C 10.402832 9.856776 4.259227 11.716543 11.226896 31 C 11.743531 11.068671 5.686718 13.041331 12.426945 32 H 2.760639 3.813398 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594596 5.440141 5.706280 34 H 2.947667 4.204132 4.614105 4.235902 5.206714 35 H 4.580971 3.791788 4.031488 5.600563 4.956728 36 H 3.415808 2.923454 5.315201 4.191092 3.782416 37 H 4.580928 4.559248 4.307632 5.533357 5.510790 38 H 3.956536 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694770 7.032599 4.001136 5.209391 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390812 4.671947 8.060211 5.861203 5.188251 45 H 9.207633 9.455105 2.734137 10.574121 10.798562 46 H 7.291318 6.512894 2.653293 8.536370 7.867823 47 H 11.198417 11.070648 4.643283 12.560335 12.448112 48 H 9.705416 8.710571 4.612886 10.921147 10.029305 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847660 2.534264 9.728021 0.000000 25 C 2.083976 7.644009 5.216024 8.073962 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189535 27 C 8.047331 3.762480 9.668261 1.398191 7.930177 28 C 9.956596 4.405712 12.120125 2.416766 10.051002 29 C 9.210141 4.942932 10.891589 2.416757 8.909779 30 C 10.106871 5.207367 12.063348 2.792942 9.928086 31 C 11.354451 6.611674 13.326130 4.220453 11.030703 32 H 4.771386 4.225301 4.816040 5.677279 5.910959 33 H 3.243600 3.768910 6.091358 4.607991 3.877968 34 H 2.645235 4.380472 5.192241 5.889977 4.125361 35 H 6.308973 4.833282 5.727498 4.808715 6.486180 36 H 5.978647 5.788416 4.315962 6.336007 6.422927 37 H 6.866790 4.696292 5.918204 5.337363 7.509299 38 H 3.743989 5.581989 5.059070 5.562389 3.225334 39 H 4.678734 7.179793 3.365265 7.308237 4.239178 40 H 4.578299 8.487907 2.155553 9.943328 5.812656 41 H 5.648272 9.350620 2.135559 9.735985 5.304312 42 H 1.077201 6.800825 4.889287 8.190632 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493813 5.744409 8.685452 1.076893 45 H 9.011170 2.731423 11.279800 2.155349 9.531903 46 H 7.442404 4.017647 8.758573 2.137561 7.220030 47 H 10.805598 5.067549 13.111051 3.397111 10.958424 48 H 9.558861 5.880370 11.036014 3.397147 9.038874 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678148 4.916038 6.773059 6.146168 6.979719 34 H 6.899062 6.377869 8.126456 7.687789 8.479605 35 H 6.150587 4.565752 7.074607 5.743887 6.905391 36 H 7.639321 6.260891 8.677015 7.486564 8.615076 37 H 6.509501 5.482717 7.585328 6.720882 7.682267 38 H 6.873411 5.226628 7.725621 6.299135 7.480115 39 H 8.690664 6.897224 9.565420 7.963965 9.247127 40 H 11.112745 10.182995 12.338480 11.505087 12.523712 41 H 11.112525 9.370710 12.031882 10.437429 11.729574 42 H 9.166604 8.548599 10.314498 9.767902 10.593174 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803744 8.399801 10.562407 9.268847 10.321105 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294463 3.328525 0.000000 34 H 9.846657 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674945 0.000000 36 H 9.883090 2.508916 4.709122 4.522770 1.771593 37 H 8.980776 2.482550 4.885743 4.825137 1.768737 38 H 8.647594 4.021465 2.527253 3.475706 3.438399 39 H 10.390675 4.256085 4.486578 4.652261 3.442164 40 H 13.875088 4.513952 6.118342 4.702633 6.487319 41 H 12.865167 5.744479 6.555639 6.209520 5.500866 42 H 11.887835 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587256 5.141619 5.891204 44 H 11.334396 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840007 5.867579 6.891177 6.631546 46 H 4.589354 5.530702 4.446621 5.899220 3.688216 47 H 2.664816 8.941154 7.651603 8.952887 8.098480 48 H 2.666825 8.004644 6.646406 8.236647 5.947163 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023013 4.583692 2.405781 0.000000 40 H 5.021527 6.209496 5.975441 4.938088 0.000000 41 H 4.422091 6.188662 4.731793 2.497905 4.283761 42 H 6.214796 6.991693 4.554504 5.339769 4.212592 43 H 6.831469 5.670338 6.556947 8.231803 9.323961 44 H 7.098663 8.263757 3.744278 4.600376 6.581956 45 H 7.972308 6.748443 7.384620 9.197654 11.157184 46 H 5.406837 4.840982 4.341402 5.882831 9.420589 47 H 9.670488 8.509712 8.744788 10.619192 13.242987 48 H 7.709256 7.107704 6.403276 7.938102 11.838657 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389269 7.447216 0.000000 44 H 5.505681 4.152652 9.280195 0.000000 45 H 11.556808 9.167443 2.264010 10.224162 0.000000 46 H 8.351948 8.005058 4.767167 7.662321 4.279379 47 H 13.080873 11.118342 4.706558 11.477684 2.452030 48 H 10.373801 10.204444 6.322577 9.286176 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334054283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935694733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3068 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000003396 -0.000002015 2 9 0.000000123 -0.000003736 -0.000001434 3 9 0.000000457 -0.000000404 -0.000001877 4 8 -0.000000047 0.000001457 0.000000484 5 7 -0.000000758 -0.000001881 0.000002651 6 7 0.000000288 0.000000213 -0.000001166 7 7 -0.000001030 -0.000000189 0.000003751 8 7 -0.000001370 -0.000002407 0.000004616 9 7 -0.000000133 0.000005538 0.000002191 10 6 0.000000072 -0.000000352 -0.000000288 11 6 0.000000517 -0.000000693 -0.000002115 12 6 -0.000000435 -0.000001975 0.000001151 13 6 0.000000172 -0.000000372 -0.000000762 14 6 0.000000948 0.000001044 -0.000003424 15 6 0.000000336 -0.000001081 -0.000001753 16 6 0.000000224 -0.000002036 -0.000001310 17 6 0.000000185 0.000001292 -0.000000566 18 6 0.000000253 -0.000000552 -0.000000870 19 6 0.000000209 -0.000002116 -0.000001714 20 6 0.000000383 0.000001319 -0.000000898 21 6 -0.000001126 -0.000003159 0.000003285 22 6 0.000000142 -0.000002509 -0.000001297 23 6 0.000000358 -0.000000381 -0.000001559 24 6 0.000000107 0.000000715 -0.000000248 25 6 -0.000001230 -0.000000745 0.000004907 26 6 0.000000022 0.000000071 -0.000000123 27 6 0.000000122 0.000002631 0.000000280 28 6 -0.000000037 0.000001305 0.000000494 29 6 0.000000069 0.000003884 0.000000917 30 6 0.000000022 0.000003238 0.000000995 31 6 -0.000000181 0.000004473 0.000001712 32 1 0.000000566 -0.000001985 -0.000002797 33 1 -0.000000553 -0.000001670 0.000001662 34 1 -0.000000383 -0.000003389 0.000000534 35 1 0.000000864 0.000002305 -0.000002745 36 1 0.000001043 0.000001339 -0.000003694 37 1 0.000001265 0.000000743 -0.000004748 38 1 -0.000000333 0.000001479 0.000001792 39 1 0.000000197 0.000002598 -0.000000060 40 1 0.000000292 -0.000003440 -0.000002132 41 1 0.000000392 0.000002618 -0.000000763 42 1 -0.000001003 -0.000004583 0.000002614 43 1 0.000000050 -0.000003445 -0.000001195 44 1 -0.000001500 0.000000350 0.000005964 45 1 0.000000037 -0.000001400 -0.000000538 46 1 0.000000182 0.000003131 0.000000176 47 1 -0.000000095 0.000000792 0.000000601 48 1 0.000000049 0.000005361 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -7.73D-12 DEPred=-2.59D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.31128875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81227 0.18773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.273701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597319 2.605476 2 9 0 -3.552195 -0.914089 1.745983 3 9 0 -6.931270 -0.946167 -1.482595 4 8 0 -0.781812 0.289175 -1.229423 5 7 0 -2.155332 1.985558 0.792036 6 7 0 1.555547 -1.055263 0.244779 7 7 0 -1.943818 2.720319 -0.320336 8 7 0 -3.759617 3.467974 0.783477 9 7 0 8.629802 0.828560 -1.738322 10 6 0 -1.498920 -0.196720 -0.124169 11 6 0 -0.868844 -1.561530 0.269907 12 6 0 -1.356866 0.807935 1.038792 13 6 0 -2.968061 -0.400396 -0.484618 14 6 0 -0.773306 -2.487947 -0.938981 15 6 0 0.484340 -1.383570 0.891252 16 6 0 -3.928509 -0.752151 0.455806 17 6 0 -3.410410 -0.241545 -1.794936 18 6 0 2.646540 -0.947032 1.074617 19 6 0 -5.262377 -0.941258 0.156309 20 6 0 -4.740097 -0.422360 -2.148881 21 6 0 -3.247940 2.435166 1.424832 22 6 0 2.385732 -1.203360 2.393209 23 6 0 -5.644072 -0.769089 -1.162309 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930784 3.596651 -0.276146 26 6 0 5.115886 -0.571083 1.249852 27 6 0 4.002995 -0.208001 -0.854864 28 6 0 6.321954 -0.210257 0.681425 29 6 0 5.204971 0.153652 -1.433407 30 6 0 6.373609 0.155431 -0.667378 31 6 0 7.618525 0.527027 -1.258896 32 1 0 -1.530337 -1.997880 1.019778 33 1 0 -0.309790 1.097455 1.110594 34 1 0 -1.677504 0.381428 1.984438 35 1 0 -0.088052 -2.064636 -1.668713 36 1 0 -1.750476 -2.615721 -1.401890 37 1 0 -0.402011 -3.464953 -0.634801 38 1 0 -1.000099 1.231868 -1.316835 39 1 0 -2.680048 0.024177 -2.544448 40 1 0 -5.973703 -1.208762 0.922023 41 1 0 -5.077580 -0.298340 -3.166828 42 1 0 -3.619622 1.987742 2.331488 43 1 0 3.059520 -1.180701 3.232075 44 1 0 -3.048000 4.353600 -1.033104 45 1 0 5.093738 -0.861431 2.290922 46 1 0 3.092486 -0.211866 -1.435488 47 1 0 7.227140 -0.212487 1.271159 48 1 0 5.247043 0.436337 -2.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534372 4.239801 6.277420 0.000000 5 N 4.946625 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828738 7 N 5.862483 4.479450 6.298305 2.843793 1.349808 8 N 7.011572 4.491316 5.888897 4.798318 2.184344 9 N 9.333277 12.789772 15.664036 9.440783 11.138244 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550782 2.878359 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172323 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235073 9.913313 4.311660 5.633641 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788282 3.378346 5.783897 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038299 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603870 11.055693 5.099750 6.617446 25 C 6.978949 4.982161 6.172244 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455207 7.721180 27 C 4.959418 8.021463 10.977117 4.825128 6.741585 28 C 6.071266 9.956278 13.448884 7.373212 8.757752 29 C 6.274979 9.377449 12.186073 5.991790 7.904590 30 C 6.752637 10.270822 13.375272 7.178707 8.844326 31 C 8.176438 11.657233 14.625897 8.403754 10.092666 32 H 2.792564 2.406218 6.044671 3.293906 4.038596 33 H 3.253349 3.868233 7.398988 2.520278 2.072735 34 H 3.180023 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998419 6.936515 2.492931 5.170397 36 H 4.823348 4.006350 5.443763 3.066998 5.113608 37 H 3.908468 4.700925 7.049416 3.819856 5.900684 38 H 5.137421 4.527602 6.320609 0.971575 2.519911 39 H 6.387576 4.477586 4.487982 2.324396 3.905697 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424788 42 H 5.645765 2.961079 5.841408 4.859875 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570667 44 H 7.934108 5.977131 6.585542 4.657650 3.120195 45 H 4.433386 8.663249 12.603469 6.945417 7.931017 46 H 4.880080 7.400450 10.050727 3.911993 6.109839 47 H 6.772713 10.812575 14.442369 8.405230 9.648406 48 H 7.094058 9.852413 12.296675 6.158013 8.238396 6 7 8 9 10 6 N 0.000000 7 N 5.178796 0.000000 8 N 7.000060 2.252669 0.000000 9 N 7.584627 10.834707 12.916024 0.000000 10 C 3.194212 2.957285 4.400518 10.307653 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547410 2.418461 3.593634 10.365632 1.543370 13 C 4.628597 3.288605 4.147157 11.729985 1.526363 14 C 2.979501 5.373905 6.881708 10.002830 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524482 16 C 5.496479 4.074241 4.236195 12.846167 2.558862 17 C 5.429853 3.619113 4.531081 12.087805 2.539147 18 C 1.374995 6.038770 7.785621 6.845785 4.380057 19 C 6.819451 4.964591 4.700315 14.132039 3.846636 20 C 6.765006 4.586849 4.969382 13.434566 3.828263 21 C 6.053851 2.197193 1.319030 12.396269 3.519276 22 C 2.308005 6.442327 7.885297 7.758006 4.737197 23 C 7.341410 5.155266 5.028913 14.374552 4.311337 24 C 2.445362 6.791888 8.700625 5.379526 5.486829 25 C 6.483736 1.320611 1.351415 11.976954 4.057462 26 C 3.731034 7.945957 9.762481 4.820352 6.766369 27 C 2.813729 6.650215 8.743861 4.823100 5.550236 28 C 4.860384 8.826935 10.732095 3.501497 7.862266 29 C 4.194768 7.676711 9.811378 3.503989 6.839519 30 C 5.050894 8.710837 10.759191 2.586587 7.899102 31 C 6.443941 9.855446 11.928225 1.159075 9.216247 32 H 3.318408 4.922221 5.907714 10.900656 2.133958 33 H 2.977132 2.711327 4.198532 9.386423 2.147920 34 H 3.942476 3.294437 3.912066 10.968110 2.193712 35 H 2.716930 5.306390 7.078376 9.185664 2.804510 36 H 4.009531 5.447978 6.769330 10.941958 2.747256 37 H 3.226809 6.382291 7.832656 10.061096 3.485010 38 H 3.768413 2.024624 4.126309 9.647554 1.926691 39 H 5.185099 3.571819 4.909205 11.367040 2.702149 40 H 7.561205 5.763775 5.176218 14.983006 4.705574 41 H 7.497357 5.199547 5.614896 13.827612 4.698394 42 H 6.355833 3.221359 2.146397 12.959763 3.911458 43 H 3.346880 7.271242 8.608509 7.731108 5.745604 44 H 7.216747 2.096394 2.142592 12.218605 4.891956 45 H 4.091829 8.317138 9.969856 5.620910 7.052492 46 H 2.428333 5.933433 8.088037 5.642345 4.775018 47 H 5.825006 9.759133 11.597088 3.479686 8.836929 48 H 4.821951 7.846605 10.046433 3.484270 7.171953 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479011 17 C 3.530651 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810382 20 C 4.704768 4.808444 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429978 5.995704 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501144 6.979110 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621387 8.269688 6.568709 4.715925 27 C 5.179959 5.774615 6.983533 5.293230 4.100222 28 C 7.328224 7.754270 9.364838 7.626028 5.958056 29 C 6.537152 7.042554 8.246553 6.554563 5.481920 30 C 7.501972 7.943364 9.359976 7.624934 6.283418 31 C 8.873260 9.269084 10.655300 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997307 35 H 2.149651 4.146340 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669548 6.460482 41 H 5.578553 5.723180 3.413902 5.318313 6.969985 42 H 4.941076 2.860607 3.749425 6.231314 5.502957 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334590 6.779743 8.538665 6.892027 4.845437 46 H 4.519082 5.192186 6.137584 4.513470 3.686331 47 H 8.268457 8.647567 10.346990 8.606368 6.854278 48 H 6.995147 7.489928 8.494183 6.867060 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739339 0.000000 19 C 1.380096 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190237 6.804911 4.131265 4.812838 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705521 1.466535 9.215925 9.074608 25 C 4.521425 4.155540 7.319574 5.120152 4.788861 26 C 9.080990 9.059639 2.503940 10.442280 10.426597 27 C 8.057463 7.472847 2.471646 9.349185 8.840933 28 C 10.267256 10.042522 3.769098 11.619244 11.420359 29 C 9.370702 8.632015 3.747967 10.643843 9.987396 30 C 10.402831 9.856775 4.259227 11.716542 11.226895 31 C 11.743529 11.068669 5.686718 13.041330 12.426944 32 H 2.760640 3.813398 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594595 5.440141 5.706281 34 H 2.947667 4.204133 4.614103 4.235902 5.206715 35 H 4.580972 3.791788 4.031488 5.600564 4.956728 36 H 3.415809 2.923453 5.315201 4.191093 3.782415 37 H 4.580928 4.559247 4.307633 5.533358 5.510790 38 H 3.956535 2.865157 4.874897 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694770 7.032597 4.001136 5.209391 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390811 4.671947 8.060210 5.861202 5.188250 45 H 9.207634 9.455106 2.734137 10.574122 10.798562 46 H 7.291315 6.512891 2.653293 8.536367 7.867821 47 H 11.198417 11.070649 4.643283 12.560336 12.448112 48 H 9.705412 8.710568 4.612886 10.921144 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847657 2.534264 9.728021 0.000000 25 C 2.083976 7.644010 5.216024 8.073959 0.000000 26 C 8.889418 3.026678 11.028800 1.398222 9.189536 27 C 8.047323 3.762480 9.668260 1.398191 7.930169 28 C 9.956595 4.405712 12.120124 2.416766 10.051002 29 C 9.210133 4.942932 10.891587 2.416757 8.909770 30 C 10.106867 5.207367 12.063347 2.792942 9.928081 31 C 11.354446 6.611673 13.326128 4.220453 11.030698 32 H 4.771386 4.225301 4.816040 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607988 3.877968 34 H 2.645235 4.380472 5.192241 5.889975 4.125361 35 H 6.308973 4.833282 5.727498 4.808715 6.486180 36 H 5.978647 5.788415 4.315963 6.336007 6.422927 37 H 6.866790 4.696292 5.918205 5.337364 7.509299 38 H 3.743989 5.581990 5.059070 5.562388 3.225334 39 H 4.678734 7.179793 3.365265 7.308237 4.239178 40 H 4.578298 8.487907 2.155553 9.943327 5.812655 41 H 5.648272 9.350620 2.135559 9.735985 5.304312 42 H 1.077201 6.800825 4.889287 8.190629 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493814 5.744409 8.685450 1.076893 45 H 9.011174 2.731423 11.279800 2.155349 9.531909 46 H 7.442393 4.017646 8.758571 2.137561 7.220018 47 H 10.805600 5.067549 13.111051 3.397110 10.958426 48 H 9.558850 5.880369 11.036011 3.397147 9.038861 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678149 4.916031 6.773059 6.146161 6.979715 34 H 6.899062 6.377864 8.126455 7.687784 8.479601 35 H 6.150586 4.565755 7.074606 5.743890 6.905392 36 H 7.639320 6.260893 8.677015 7.486566 8.615077 37 H 6.509500 5.482722 7.585328 6.720887 7.682270 38 H 6.873412 5.226623 7.725621 6.299129 7.480113 39 H 8.690664 6.897222 9.565420 7.963963 9.247126 40 H 11.112745 10.182993 12.338479 11.505085 12.523711 41 H 11.112525 9.370709 12.031882 10.437428 11.729573 42 H 9.166604 8.548592 10.314497 9.767895 10.593170 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803746 8.399792 10.562407 9.268837 10.321100 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294458 3.328526 0.000000 34 H 9.846653 2.571641 1.773962 0.000000 35 H 8.141007 3.051660 4.215749 4.674945 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980779 2.482550 4.885742 4.825137 1.768737 38 H 8.647591 4.021465 2.527253 3.475706 3.438399 39 H 10.390674 4.256084 4.486578 4.652261 3.442164 40 H 13.875086 4.513952 6.118342 4.702633 6.487320 41 H 12.865166 5.744478 6.555639 6.209520 5.500867 42 H 11.887829 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587257 5.141619 5.891203 44 H 11.334390 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840007 5.867583 6.891180 6.631543 46 H 4.589354 5.530703 4.446610 5.899213 3.688221 47 H 2.664816 8.941154 7.651604 8.952888 8.098478 48 H 2.666825 8.004644 6.646397 8.236640 5.947167 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023013 4.583692 2.405781 0.000000 40 H 5.021528 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283761 42 H 6.214796 6.991693 4.554504 5.339769 4.212591 43 H 6.831469 5.670338 6.556948 8.231804 9.323960 44 H 7.098663 8.263757 3.744278 4.600376 6.581955 45 H 7.972306 6.748440 7.384623 9.197655 11.157185 46 H 5.406841 4.840990 4.341394 5.882828 9.420586 47 H 9.670487 8.509710 8.744789 10.619193 13.242987 48 H 7.709259 7.107711 6.403268 7.938099 11.838655 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389269 7.447216 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556808 9.167447 2.264011 10.224168 0.000000 46 H 8.351946 8.005048 4.767166 7.662308 4.279379 47 H 13.080873 11.118344 4.706558 11.477687 2.452030 48 H 10.373799 10.204434 6.322577 9.286162 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335196860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936837295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3426 2628. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003386 -0.000002058 2 9 0.000000136 -0.000003765 -0.000001339 3 9 0.000000465 -0.000000410 -0.000001865 4 8 -0.000000066 0.000001488 0.000000495 5 7 -0.000000556 -0.000001880 0.000002470 6 7 0.000000290 0.000000200 -0.000001171 7 7 -0.000001174 -0.000000083 0.000003799 8 7 -0.000001411 -0.000002283 0.000004511 9 7 -0.000000053 0.000005547 0.000002155 10 6 0.000000099 -0.000000345 -0.000000321 11 6 0.000000564 -0.000000693 -0.000002104 12 6 -0.000000413 -0.000001994 0.000001164 13 6 0.000000208 -0.000000342 -0.000000872 14 6 0.000000943 0.000001038 -0.000003425 15 6 0.000000250 -0.000001095 -0.000001714 16 6 0.000000284 -0.000002026 -0.000001316 17 6 0.000000117 0.000001294 -0.000000601 18 6 0.000000349 -0.000000542 -0.000000790 19 6 0.000000116 -0.000002149 -0.000001691 20 6 0.000000457 0.000001332 -0.000000852 21 6 -0.000001225 -0.000003168 0.000003344 22 6 0.000000142 -0.000002488 -0.000001360 23 6 0.000000359 -0.000000353 -0.000001707 24 6 0.000000071 0.000000712 -0.000000261 25 6 -0.000001104 -0.000000864 0.000004924 26 6 0.000000038 0.000000115 -0.000000137 27 6 0.000000173 0.000002614 0.000000266 28 6 -0.000000027 0.000001369 0.000000374 29 6 0.000000183 0.000003844 0.000000979 30 6 0.000000096 0.000003253 0.000000958 31 6 -0.000000479 0.000004392 0.000001852 32 1 0.000000560 -0.000001987 -0.000002797 33 1 -0.000000562 -0.000001669 0.000001666 34 1 -0.000000398 -0.000003408 0.000000571 35 1 0.000000865 0.000002309 -0.000002748 36 1 0.000001044 0.000001339 -0.000003693 37 1 0.000001264 0.000000748 -0.000004750 38 1 -0.000000329 0.000001446 0.000001808 39 1 0.000000169 0.000002595 -0.000000015 40 1 0.000000274 -0.000003456 -0.000002100 41 1 0.000000395 0.000002618 -0.000000724 42 1 -0.000001041 -0.000004631 0.000002695 43 1 0.000000048 -0.000003442 -0.000001199 44 1 -0.000001506 0.000000333 0.000006000 45 1 0.000000029 -0.000001368 -0.000000521 46 1 0.000000186 0.000003104 0.000000166 47 1 -0.000000137 0.000000817 0.000000603 48 1 0.000000039 0.000005318 0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006000 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000057 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.96D-11 DEPred=-1.27D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.85594496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 -0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 -0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01806 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98760 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94357 0.00000 0.00000 -0.00001 -0.00001 -2.94358 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89290 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85118 D45 -0.83503 -0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91732 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85592 -0.00000 0.00000 -0.00003 -0.00003 1.85590 D64 -1.27466 -0.00000 0.00000 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-0.00000 -3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03078 -0.00000 0.00000 -0.00008 -0.00008 -3.03085 D90 0.11121 -0.00000 0.00000 -0.00008 -0.00008 0.11113 D91 0.11731 -0.00000 0.00000 -0.00009 -0.00009 0.11723 D92 -3.02389 -0.00000 0.00000 -0.00009 -0.00009 -3.02398 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01342 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00398 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12856 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.431394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597286 2.605472 2 9 0 -3.552201 -0.914136 1.745969 3 9 0 -6.931261 -0.946176 -1.482625 4 8 0 -0.781813 0.289212 -1.229400 5 7 0 -2.155360 1.985555 0.792071 6 7 0 1.555555 -1.055255 0.244772 7 7 0 -1.943832 2.720339 -0.320282 8 7 0 -3.759660 3.467955 0.783511 9 7 0 8.629830 0.828479 -1.738346 10 6 0 -1.498924 -0.196706 -0.124158 11 6 0 -0.868838 -1.561516 0.269901 12 6 0 -1.356889 0.807933 1.038819 13 6 0 -2.968062 -0.400389 -0.484619 14 6 0 -0.773296 -2.487917 -0.939000 15 6 0 0.484346 -1.383554 0.891245 16 6 0 -3.928510 -0.752174 0.455794 17 6 0 -3.410407 -0.241512 -1.794935 18 6 0 2.646547 -0.947017 1.074610 19 6 0 -5.262375 -0.941288 0.156287 20 6 0 -4.740090 -0.422331 -2.148889 21 6 0 -3.247985 2.435139 1.424855 22 6 0 2.385735 -1.203333 2.393204 23 6 0 -5.644066 -0.769093 -1.162329 24 6 0 3.940042 -0.573321 0.493280 25 6 0 -2.930809 3.596659 -0.276095 26 6 0 5.115880 -0.570988 1.249869 27 6 0 4.003027 -0.208110 -0.854901 28 6 0 6.321951 -0.210184 0.681438 29 6 0 5.205008 0.153521 -1.433448 30 6 0 6.373629 0.155390 -0.667395 31 6 0 7.618548 0.526965 -1.258916 32 1 0 -1.530326 -1.997880 1.019767 33 1 0 -0.309815 1.097461 1.110635 34 1 0 -1.677533 0.381411 1.984456 35 1 0 -0.088049 -2.064590 -1.668729 36 1 0 -1.750467 -2.615694 -1.401906 37 1 0 -0.401991 -3.464923 -0.634834 38 1 0 -1.000098 1.231907 -1.316794 39 1 0 -2.680044 0.024234 -2.544437 40 1 0 -5.973701 -1.208816 0.921992 41 1 0 -5.077570 -0.298291 -3.166834 42 1 0 -3.619680 1.987693 2.331495 43 1 0 3.059522 -1.180675 3.232071 44 1 0 -3.048019 4.353623 -1.033040 45 1 0 5.093715 -0.861242 2.290966 46 1 0 3.092531 -0.212042 -1.435546 47 1 0 7.227124 -0.212340 1.271194 48 1 0 5.247095 0.436119 -2.475432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534352 4.239802 6.277421 0.000000 5 N 4.946601 3.356977 6.048018 2.974988 0.000000 6 N 2.557928 5.325662 8.661515 3.073120 4.828762 7 N 5.862452 4.479470 6.298318 2.843793 1.349808 8 N 7.011552 4.491334 5.888886 4.798311 2.184345 9 N 9.333279 12.789802 15.664046 9.440808 11.138319 10 C 3.794050 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340581 2.383416 3.809136 12 C 3.550759 2.878364 6.364606 2.396790 1.444034 13 C 4.967943 2.362346 4.123208 2.410380 2.825447 14 C 3.952972 4.172308 6.371266 2.792284 4.991859 15 C 1.745331 4.152664 7.798576 2.983026 4.281212 16 C 5.202570 1.353659 3.579332 3.718342 3.279071 17 C 6.194438 3.607011 3.604234 2.740620 3.636973 18 C 2.535220 6.235084 9.913317 4.311657 5.633659 19 C 6.509654 2.335064 2.339067 4.848680 4.315574 20 C 7.344468 4.101569 2.349372 4.125495 4.596520 21 C 5.788266 3.378358 5.783878 4.210947 1.340288 22 C 1.712068 5.980103 10.094285 5.038285 5.775307 23 C 7.453292 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603887 11.055698 5.099756 6.617480 25 C 6.978921 4.982182 6.172251 4.057854 2.082776 26 C 4.700953 8.689044 12.358838 6.455192 7.721166 27 C 4.959421 8.021500 10.977132 4.825171 6.741692 28 C 6.071265 9.956287 13.448884 7.373206 8.757757 29 C 6.274982 9.377488 12.186089 5.991834 7.904700 30 C 6.752639 10.270847 13.375281 7.178726 8.844387 31 C 8.176440 11.657261 14.625906 8.403777 10.092736 32 H 2.792565 2.406210 6.044679 3.293906 4.038597 33 H 3.253313 3.868234 7.398986 2.520281 2.072735 34 H 3.180010 2.291222 6.433102 3.337617 2.055085 35 H 4.377397 4.998406 6.936500 2.492931 5.170395 36 H 4.823356 4.006328 5.443752 3.067006 5.113605 37 H 3.908488 4.700911 7.049412 3.819857 5.900684 38 H 5.137390 4.527609 6.320620 0.971575 2.519906 39 H 6.387568 4.477587 4.487982 2.324396 3.905684 40 H 6.925846 2.574770 2.601554 5.816208 4.980022 41 H 8.292876 5.180893 2.586984 4.748930 5.424777 42 H 5.645757 2.961082 5.841375 4.859866 2.124633 43 H 2.445001 6.781918 11.049845 6.068043 6.570662 44 H 7.934078 5.977154 6.585557 4.657647 3.120195 45 H 4.433384 8.663237 12.603462 6.945384 7.930953 46 H 4.880086 7.400503 10.050750 3.912071 6.109998 47 H 6.772711 10.812574 14.442364 8.405213 9.648383 48 H 7.094061 9.852463 12.296697 6.158077 8.238547 6 7 8 9 10 6 N 0.000000 7 N 5.178813 0.000000 8 N 7.000084 2.252669 0.000000 9 N 7.584628 10.834776 12.916116 0.000000 10 C 3.194223 2.957289 4.400514 10.307680 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547437 2.418461 3.593634 10.365694 1.543369 13 C 4.628604 3.288616 4.147151 11.730006 1.526363 14 C 2.979493 5.373908 6.881701 10.002810 2.537745 15 C 1.293521 4.919938 6.446730 8.840631 2.524482 16 C 5.496486 4.074259 4.236201 12.846191 2.558862 17 C 5.429858 3.619116 4.531060 12.087820 2.539147 18 C 1.374995 6.038775 7.785640 6.845786 4.380062 19 C 6.819457 4.964610 4.700318 14.132058 3.846637 20 C 6.765009 4.586855 4.969360 13.434576 3.828263 21 C 6.053878 2.197193 1.319030 12.396358 3.519270 22 C 2.308005 6.442310 7.885297 7.758008 4.737192 23 C 7.341414 5.155279 5.028902 14.374565 4.311337 24 C 2.445363 6.791911 8.700664 5.379526 5.486841 25 C 6.483754 1.320610 1.351415 11.977035 4.057462 26 C 3.731038 7.945926 9.762466 4.820351 6.766363 27 C 2.813726 6.650321 8.743978 4.823100 5.550278 28 C 4.860387 8.826924 10.732101 3.501497 7.862268 29 C 4.194767 7.676822 9.811505 3.503989 6.839562 30 C 5.050896 8.710890 10.759263 2.586586 7.899125 31 C 6.443942 9.855508 11.928309 1.159075 9.216273 32 H 3.318406 4.922226 5.907715 10.900654 2.133958 33 H 2.977165 2.711323 4.198533 9.386495 2.147921 34 H 3.942508 3.294437 3.912067 10.968175 2.193712 35 H 2.716925 5.306391 7.078366 9.185647 2.804507 36 H 4.009526 5.447985 6.769319 10.941941 2.747256 37 H 3.226793 6.382294 7.832652 10.061055 3.485010 38 H 3.768416 2.024623 4.126302 9.647589 1.926692 39 H 5.185102 3.571814 4.909177 11.367051 2.702149 40 H 7.561210 5.763796 5.176229 14.983027 4.705574 41 H 7.497360 5.199548 5.614867 13.827618 4.698394 42 H 6.355864 3.221360 2.146398 12.959857 3.911449 43 H 3.346879 7.271222 8.608510 7.731111 5.745598 44 H 7.216762 2.096394 2.142591 12.218685 4.891958 45 H 4.091837 8.317055 9.969785 5.620909 7.052469 46 H 2.428327 5.933602 8.088208 5.642344 4.775085 47 H 5.825010 9.759090 11.597061 3.479687 8.836921 48 H 4.821947 7.846768 10.046610 3.484270 7.172011 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866102 3.844312 2.480136 0.000000 16 C 3.170360 3.063836 1.389456 3.861816 4.479013 17 C 3.530656 3.653551 1.392063 3.568377 4.867126 18 C 3.658292 4.371341 5.852677 4.257267 2.213437 19 C 4.438554 4.369378 2.442786 4.872735 5.810384 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792443 2.524494 3.429966 5.995696 5.366326 22 C 3.902430 4.459460 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169974 6.492469 24 C 4.914444 5.501177 6.979119 5.285136 3.571651 25 C 5.581810 3.461678 4.002657 6.489712 6.150487 26 C 6.144780 6.621382 8.269684 6.568725 4.715928 27 C 5.179957 5.774705 6.983564 5.293189 4.100221 28 C 7.328227 7.754280 9.364839 7.626036 5.958058 29 C 6.537151 7.042644 8.246585 6.554524 5.481920 30 C 7.501974 7.943417 9.359994 7.624918 6.283419 31 C 8.873261 9.269142 10.655320 8.922719 7.692212 32 H 1.090999 2.811233 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714527 1.085801 2.893615 4.194911 2.997321 35 H 2.149651 4.146343 3.530745 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688826 3.745831 3.730904 39 H 3.703454 3.899314 2.122760 3.538929 4.878436 40 H 5.158415 5.039433 3.415549 5.669533 6.460484 41 H 5.578558 5.723174 3.413902 5.318316 6.969986 42 H 4.941072 2.860607 3.749405 6.231301 5.502968 43 H 4.934724 5.316916 7.124212 5.813536 3.485994 44 H 6.437030 4.441220 4.786208 7.210400 7.006830 45 H 6.334598 6.779698 8.538648 6.892066 4.845443 46 H 4.519079 5.192318 6.137632 4.513400 3.686329 47 H 8.268462 8.647556 10.346983 8.606388 6.854280 48 H 6.995144 7.490047 8.494227 6.867002 6.109787 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606986 6.739341 0.000000 19 C 1.380096 2.779701 7.962060 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190213 6.804936 4.131258 4.812811 22 C 6.620181 7.215321 1.368360 7.972832 8.486339 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870674 7.705526 1.466535 9.215935 9.074611 25 C 4.521440 4.155532 7.319583 5.120168 4.788856 26 C 9.080989 9.059633 2.503940 10.442280 10.426591 27 C 8.057494 7.472869 2.471647 9.349210 8.840950 28 C 10.267260 10.042520 3.769099 11.619248 11.420356 29 C 9.370734 8.632038 3.747968 10.643870 9.987414 30 C 10.402850 9.856786 4.259228 11.716559 11.226903 31 C 11.743551 11.068682 5.686718 13.041348 12.426953 32 H 2.760640 3.813408 4.307388 3.973685 4.777585 33 H 4.116421 4.455205 3.594616 5.440141 5.706278 34 H 2.947664 4.204127 4.614131 4.235898 5.206707 35 H 4.580957 3.791781 4.031489 5.600548 4.956718 36 H 3.415790 2.923459 5.315199 4.191074 3.782416 37 H 4.580918 4.559252 4.307625 5.533348 5.510792 38 H 3.956544 2.865164 4.874889 5.005971 4.173299 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858478 8.625573 1.078824 3.401568 41 H 3.827503 2.159807 8.835875 3.389798 1.079580 42 H 3.334742 4.694739 7.032630 4.001113 5.209354 43 H 7.531528 8.246987 2.209022 8.875343 9.505985 44 H 5.390830 4.671945 8.060214 5.861224 5.188252 45 H 9.207622 9.455091 2.734138 10.574113 10.798550 46 H 7.291360 6.512928 2.653295 8.536404 7.867849 47 H 11.198413 11.070639 4.643283 12.560333 12.448103 48 H 9.705455 8.710602 4.612886 10.921179 10.029329 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764643 8.792501 0.000000 24 C 7.847700 2.534265 9.728026 0.000000 25 C 2.083976 7.643998 5.216029 8.073987 0.000000 26 C 8.889412 3.026675 11.028797 1.398222 9.189507 27 C 8.047436 3.762484 9.668279 1.398191 7.930281 28 C 9.956610 4.405711 12.120125 2.416767 10.050995 29 C 9.210253 4.942936 10.891607 2.416757 8.909892 30 C 10.106939 5.207369 12.063358 2.792943 9.928142 31 C 11.354528 6.611675 13.326141 4.220453 11.030770 32 H 4.771384 4.225301 4.816048 5.677278 5.910962 33 H 3.243603 3.768902 6.091356 4.608028 3.877966 34 H 2.645236 4.380483 5.192235 5.890014 4.125362 35 H 6.308964 4.833288 5.727484 4.808710 6.486174 36 H 5.978633 5.788418 4.315952 6.336001 6.422926 37 H 6.866785 4.696299 5.918201 5.337346 7.509298 38 H 3.743982 5.581966 5.059080 5.562392 3.225330 39 H 4.678707 7.179787 3.365265 7.308238 4.239161 40 H 4.578298 8.487913 2.155554 9.943337 5.812676 41 H 5.648241 9.350618 2.135559 9.735986 5.304300 42 H 1.077201 6.800843 4.889255 8.190679 3.140516 43 H 7.491648 1.076197 9.758718 2.940267 8.426993 44 H 3.124390 8.493797 5.744422 8.685472 1.076893 45 H 9.011118 2.731416 11.279791 2.155350 9.531824 46 H 7.442554 4.017654 8.758600 2.137561 7.220191 47 H 10.805585 5.067546 13.111046 3.397111 10.958384 48 H 9.559012 5.880374 11.036039 3.397147 9.039038 26 27 28 29 30 26 C 0.000000 27 C 2.408356 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419212 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801545 6.110291 8.060309 7.484084 8.363946 33 H 5.678140 4.916142 6.773069 6.146271 6.979778 34 H 6.899068 6.377950 8.126474 7.687871 8.479658 35 H 6.150605 4.565714 7.074618 5.743851 6.905380 36 H 7.639335 6.260860 8.677023 7.486533 8.615065 37 H 6.509521 5.482649 7.585334 6.720815 7.682236 38 H 6.873382 5.226687 7.725605 6.299195 7.480138 39 H 8.690655 6.897243 9.565414 7.963985 9.247134 40 H 11.112746 10.183019 12.338485 11.505111 12.523728 41 H 11.112518 9.370721 12.031877 10.437441 11.729578 42 H 9.166611 8.548704 10.314523 9.768014 10.593248 43 H 2.920522 4.305743 4.253355 5.305681 5.289065 44 H 9.803709 8.399904 10.562391 9.268960 10.321158 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143874 3.389788 47 H 2.141596 3.862007 1.080349 3.396748 2.149838 48 H 3.861263 2.142162 3.396889 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294527 3.328520 0.000000 34 H 9.846714 2.571638 1.773962 0.000000 35 H 8.140992 3.051660 4.215758 4.674949 0.000000 36 H 9.883076 2.508915 4.709125 4.522766 1.771593 37 H 8.980740 2.482551 4.885745 4.825140 1.768737 38 H 8.647622 4.021465 2.527247 3.475703 3.438399 39 H 10.390684 4.256095 4.486575 4.652256 3.442163 40 H 13.875105 4.513952 6.118342 4.702629 6.487302 41 H 12.865171 5.744491 6.555636 6.209513 5.500859 42 H 11.887916 4.687304 3.638436 2.544113 6.700389 43 H 6.623422 5.160311 4.587246 5.141628 5.891210 44 H 11.334460 6.845363 4.764000 5.173198 7.096406 45 H 4.572042 6.840016 5.867524 6.891149 6.631585 46 H 4.589353 5.530695 4.446774 5.899332 3.688143 47 H 2.664816 8.941157 7.651588 8.952887 8.098502 48 H 2.666825 8.004637 6.646540 8.236751 5.947107 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921011 4.783619 0.000000 39 H 3.023030 4.583702 2.405785 0.000000 40 H 5.021505 6.209483 5.975451 4.938089 0.000000 41 H 4.422097 6.188669 4.731800 2.497905 4.283761 42 H 6.214773 6.991685 4.554496 5.339738 4.212575 43 H 6.831472 5.670345 6.556923 8.231796 9.323967 44 H 7.098667 8.263757 3.744276 4.600362 6.581982 45 H 7.972342 6.748500 7.384563 9.197637 11.157177 46 H 5.406783 4.840873 4.341510 5.882865 9.420622 47 H 9.670507 8.509737 8.744753 10.619180 13.242986 48 H 7.709208 7.107609 6.403370 7.938133 11.838690 41 42 43 44 45 41 H 0.000000 42 H 6.130481 0.000000 43 H 10.389266 7.447236 0.000000 44 H 5.505675 4.152652 9.280177 0.000000 45 H 11.556796 9.167406 2.263992 10.224073 0.000000 46 H 8.351967 8.005199 4.767178 7.662484 4.279379 47 H 13.080863 11.118342 4.706551 11.477633 2.452028 48 H 10.373818 10.204589 6.322586 9.286347 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7324067741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6925708177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000003643 -0.000002069 2 9 0.000000030 -0.000003663 -0.000001859 3 9 0.000000570 -0.000000384 -0.000001836 4 8 0.000000116 0.000001320 0.000000483 5 7 -0.000001277 -0.000001807 0.000002934 6 7 0.000000501 0.000000174 -0.000001365 7 7 -0.000000703 -0.000000821 0.000003712 8 7 -0.000001457 -0.000003071 0.000004709 9 7 -0.000000215 0.000005591 0.000002247 10 6 -0.000000067 -0.000000360 -0.000000318 11 6 0.000000331 -0.000000693 -0.000002158 12 6 -0.000000432 -0.000001718 0.000001193 13 6 0.000000103 -0.000000439 -0.000000400 14 6 0.000000966 0.000000956 -0.000003418 15 6 0.000000402 -0.000000906 -0.000001434 16 6 -0.000000267 -0.000002175 -0.000001217 17 6 0.000000459 0.000001284 -0.000000401 18 6 -0.000000209 -0.000000774 -0.000001072 19 6 0.000000917 -0.000002006 -0.000001541 20 6 0.000000044 0.000001279 -0.000000993 21 6 -0.000000765 -0.000003008 0.000003338 22 6 0.000000169 -0.000002275 -0.000001093 23 6 0.000000122 -0.000000479 -0.000001327 24 6 0.000000282 0.000000720 -0.000000147 25 6 -0.000001474 -0.000000042 0.000005151 26 6 0.000000111 0.000000008 -0.000000005 27 6 0.000000080 0.000002740 0.000000069 28 6 0.000000039 0.000001273 0.000000620 29 6 -0.000000101 0.000003925 0.000000832 30 6 -0.000000065 0.000003253 0.000001066 31 6 0.000000099 0.000004423 0.000001558 32 1 0.000000596 -0.000001943 -0.000002874 33 1 -0.000000530 -0.000001669 0.000001680 34 1 -0.000000373 -0.000003374 0.000000359 35 1 0.000000900 0.000002321 -0.000002768 36 1 0.000001051 0.000001335 -0.000003683 37 1 0.000001270 0.000000749 -0.000004743 38 1 -0.000000463 0.000001577 0.000001716 39 1 0.000000320 0.000002661 -0.000000221 40 1 0.000000300 -0.000003393 -0.000002309 41 1 0.000000382 0.000002632 -0.000000935 42 1 -0.000000876 -0.000004381 0.000002330 43 1 0.000000055 -0.000003414 -0.000001165 44 1 -0.000001439 0.000000370 0.000005826 45 1 0.000000011 -0.000001442 -0.000000568 46 1 0.000000170 0.000003122 0.000000217 47 1 -0.000000082 0.000000786 0.000000585 48 1 0.000000065 0.000005382 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005826 RMS 0.000001949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000099 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.03D-10 DEPred=-3.43D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.30739775D-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: 0.39053 0.60947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90306 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.315365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597306 2.605474 2 9 0 -3.552197 -0.914109 1.745977 3 9 0 -6.931267 -0.946171 -1.482605 4 8 0 -0.781813 0.289190 -1.229416 5 7 0 -2.155343 1.985557 0.792050 6 7 0 1.555550 -1.055260 0.244776 7 7 0 -1.943826 2.720326 -0.320316 8 7 0 -3.759633 3.467968 0.783493 9 7 0 8.629814 0.828527 -1.738330 10 6 0 -1.498922 -0.196715 -0.124166 11 6 0 -0.868841 -1.561524 0.269904 12 6 0 -1.356875 0.807934 1.038802 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487935 -0.938989 15 6 0 0.484342 -1.383564 0.891248 16 6 0 -3.928509 -0.752161 0.455801 17 6 0 -3.410410 -0.241532 -1.794936 18 6 0 2.646543 -0.947026 1.074614 19 6 0 -5.262376 -0.941271 0.156301 20 6 0 -4.740096 -0.422349 -2.148883 21 6 0 -3.247956 2.435157 1.424843 22 6 0 2.385733 -1.203348 2.393207 23 6 0 -5.644070 -0.769091 -1.162317 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930795 3.596654 -0.276125 26 6 0 5.115883 -0.571044 1.249860 27 6 0 4.003009 -0.208045 -0.854879 28 6 0 6.321953 -0.210227 0.681431 29 6 0 5.204987 0.153599 -1.433423 30 6 0 6.373618 0.155414 -0.667384 31 6 0 7.618535 0.527001 -1.258903 32 1 0 -1.530333 -1.997880 1.019772 33 1 0 -0.309799 1.097458 1.110609 34 1 0 -1.677515 0.381422 1.984445 35 1 0 -0.088050 -2.064618 -1.668720 36 1 0 -1.750471 -2.615710 -1.401898 37 1 0 -0.402002 -3.464941 -0.634815 38 1 0 -1.000101 1.231883 -1.316821 39 1 0 -2.680048 0.024200 -2.544444 40 1 0 -5.973702 -1.208785 0.922011 41 1 0 -5.077577 -0.298321 -3.166830 42 1 0 -3.619641 1.987726 2.331495 43 1 0 3.059520 -1.180690 3.232073 44 1 0 -3.048010 4.353609 -1.033078 45 1 0 5.093728 -0.861354 2.290941 46 1 0 3.092505 -0.211938 -1.435512 47 1 0 7.227133 -0.212428 1.271174 48 1 0 5.247065 0.436248 -2.475394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277420 0.000000 5 N 4.946615 3.356969 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828748 7 N 5.862472 4.479457 6.298308 2.843793 1.349808 8 N 7.011563 4.491325 5.888895 4.798316 2.184345 9 N 9.333277 12.789783 15.664042 9.440795 11.138274 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172317 6.371271 2.792283 4.991860 15 C 1.745330 4.152661 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235077 9.913315 4.311659 5.633648 19 C 6.509652 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788275 3.378353 5.783893 4.210953 1.340288 22 C 1.712068 5.980098 10.094283 5.038294 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603876 11.055696 5.099754 6.617460 25 C 6.978938 4.982170 6.172247 4.057857 2.082776 26 C 4.700953 8.689041 12.358840 6.455202 7.721174 27 C 4.959420 8.021478 10.977124 4.825147 6.741629 28 C 6.071266 9.956281 13.448885 7.373211 8.757754 29 C 6.274980 9.377465 12.186081 5.991809 7.904635 30 C 6.752638 10.270831 13.375277 7.178716 8.844351 31 C 8.176438 11.657244 14.625902 8.403765 10.092694 32 H 2.792565 2.406214 6.044673 3.293906 4.038597 33 H 3.253335 3.868234 7.398987 2.520279 2.072735 34 H 3.180017 2.291222 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936511 2.492932 5.170397 36 H 4.823351 4.006342 5.443759 3.067001 5.113608 37 H 3.908476 4.700919 7.049414 3.819857 5.900684 38 H 5.137410 4.527605 6.320612 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645760 2.961085 5.841402 4.859874 2.124633 43 H 2.445002 6.781913 11.049842 6.068053 6.570664 44 H 7.934096 5.977140 6.585547 4.657649 3.120195 45 H 4.433385 8.663243 12.603466 6.945405 7.930990 46 H 4.880083 7.400471 10.050738 3.912026 6.109904 47 H 6.772712 10.812574 14.442368 8.405224 9.648397 48 H 7.094060 9.852433 12.296686 6.158040 8.238458 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000070 2.252669 0.000000 9 N 7.584627 10.834737 12.916061 0.000000 10 C 3.194216 2.957286 4.400517 10.307664 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547420 2.418461 3.593634 10.365657 1.543370 13 C 4.628600 3.288608 4.147157 11.729995 1.526363 14 C 2.979498 5.373905 6.881707 10.002822 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496481 4.074247 4.236200 12.846177 2.558862 17 C 5.429856 3.619112 4.531075 12.087813 2.539147 18 C 1.374995 6.038773 7.785628 6.845785 4.380059 19 C 6.819453 4.964597 4.700318 14.132047 3.846636 20 C 6.765008 4.586849 4.969376 13.434572 3.828263 21 C 6.053862 2.197193 1.319030 12.396304 3.519275 22 C 2.308005 6.442321 7.885295 7.758006 4.737195 23 C 7.341412 5.155269 5.028911 14.374559 4.311337 24 C 2.445362 6.791899 8.700641 5.379526 5.486834 25 C 6.483744 1.320611 1.351415 11.976989 4.057462 26 C 3.731036 7.945946 9.762474 4.820351 6.766367 27 C 2.813728 6.650260 8.743909 4.823100 5.550253 28 C 4.860385 8.826933 10.732097 3.501497 7.862268 29 C 4.194768 7.676758 9.811430 3.503989 6.839537 30 C 5.050895 8.710861 10.759220 2.586586 7.899111 31 C 6.443941 9.855474 11.928259 1.159075 9.216258 32 H 3.318407 4.922223 5.907715 10.900655 2.133958 33 H 2.977145 2.711326 4.198532 9.386451 2.147921 34 H 3.942488 3.294437 3.912067 10.968135 2.193712 35 H 2.716927 5.306391 7.078374 9.185657 2.804509 36 H 4.009528 5.447979 6.769328 10.941951 2.747256 37 H 3.226803 6.382292 7.832656 10.061080 3.485010 38 H 3.768416 2.024624 4.126307 9.647571 1.926692 39 H 5.185101 3.571816 4.909196 11.367047 2.702149 40 H 7.561207 5.763782 5.176225 14.983015 4.705574 41 H 7.497359 5.199545 5.614888 13.827617 4.698394 42 H 6.355845 3.221359 2.146397 12.959798 3.911457 43 H 3.346880 7.271235 8.608507 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218640 4.891957 45 H 4.091832 8.317106 9.969826 5.620910 7.052483 46 H 2.428331 5.933503 8.088108 5.642345 4.775046 47 H 5.825008 9.759118 11.597076 3.479686 8.836926 48 H 4.821950 7.846674 10.046506 3.484270 7.171977 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371330 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872743 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792446 2.524494 3.429976 5.995703 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914443 5.501157 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621384 8.269686 6.568716 4.715927 27 C 5.179958 5.774651 6.983546 5.293213 4.100222 28 C 7.328225 7.754274 9.364839 7.626031 5.958057 29 C 6.537152 7.042590 8.246567 6.554547 5.481920 30 C 7.501973 7.943385 9.359984 7.624927 6.283419 31 C 8.873260 9.269107 10.655309 8.922729 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745829 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669543 6.460482 41 H 5.578555 5.723178 3.413902 5.318315 6.969986 42 H 4.941076 2.860607 3.749422 6.231312 5.502961 43 H 4.934724 5.316917 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334593 6.779724 8.538658 6.892042 4.845439 46 H 4.519081 5.192239 6.137604 4.513442 3.686331 47 H 8.268459 8.647562 10.346988 8.606376 6.854279 48 H 6.995146 7.489976 8.494202 6.867037 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400175 4.190231 6.804920 4.131265 4.812831 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521431 4.155537 7.319578 5.120158 4.788860 26 C 9.080989 9.059638 2.503940 10.442280 10.426595 27 C 8.057476 7.472858 2.471646 9.349196 8.840942 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370716 8.632026 3.747967 10.643855 9.987405 30 C 10.402839 9.856781 4.259227 11.716549 11.226900 31 C 11.743538 11.068676 5.686718 13.041337 12.426949 32 H 2.760639 3.813401 4.307388 3.973682 4.777578 33 H 4.116421 4.455207 3.594603 5.440141 5.706280 34 H 2.947666 4.204130 4.614113 4.235901 5.206712 35 H 4.580967 3.791787 4.031488 5.600559 4.956726 36 H 3.415803 2.923456 5.315200 4.191086 3.782416 37 H 4.580924 4.559250 4.307630 5.533354 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694763 7.032608 4.001133 5.209382 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390818 4.671946 8.060213 5.861210 5.188250 45 H 9.207629 9.455101 2.734137 10.574118 10.798558 46 H 7.291334 6.512907 2.653294 8.536383 7.867834 47 H 11.198415 11.070646 4.643283 12.560334 12.448109 48 H 9.705430 8.710584 4.612886 10.921159 10.029316 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792500 0.000000 24 C 7.847674 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216026 8.073971 0.000000 26 C 8.889414 3.026677 11.028799 1.398222 9.189525 27 C 8.047369 3.762482 9.668268 1.398191 7.930216 28 C 9.956600 4.405711 12.120125 2.416767 10.051000 29 C 9.210181 4.942933 10.891597 2.416757 8.909821 30 C 10.106895 5.207367 12.063353 2.792942 9.928107 31 C 11.354478 6.611674 13.326135 4.220453 11.030729 32 H 4.771386 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.608004 3.877967 34 H 2.645235 4.380475 5.192239 5.889990 4.125361 35 H 6.308971 4.833284 5.727494 4.808713 6.486179 36 H 5.978644 5.788417 4.315960 6.336004 6.422927 37 H 6.866790 4.696295 5.918203 5.337357 7.509299 38 H 3.743988 5.581982 5.059073 5.562392 3.225333 39 H 4.678726 7.179791 3.365265 7.308239 4.239172 40 H 4.578301 8.487908 2.155553 9.943331 5.812663 41 H 5.648264 9.350619 2.135559 9.735987 5.304308 42 H 1.077201 6.800829 4.889281 8.190647 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427000 44 H 3.124390 8.493807 5.744413 8.685461 1.076893 45 H 9.011149 2.731420 11.279796 2.155349 9.531875 46 H 7.442459 4.017649 8.758584 2.137561 7.220090 47 H 10.805592 5.067548 13.111050 3.397110 10.958410 48 H 9.558916 5.880371 11.036024 3.397147 9.038935 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678144 4.916075 6.773062 6.146205 6.979740 34 H 6.899063 6.377898 8.126462 7.687818 8.479623 35 H 6.150593 4.565738 7.074611 5.743874 6.905387 36 H 7.639326 6.260880 8.677018 7.486552 8.615072 37 H 6.509509 5.482693 7.585331 6.720858 7.682256 38 H 6.873402 5.226651 7.725617 6.299159 7.480125 39 H 8.690662 6.897233 9.565420 7.963974 9.247131 40 H 11.112745 10.183004 12.338481 11.505096 12.523718 41 H 11.112523 9.370716 12.031881 10.437435 11.729577 42 H 9.166604 8.548636 10.314504 9.767941 10.593199 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803733 8.399840 10.562403 9.268890 10.321126 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294485 3.328523 0.000000 34 H 9.846676 2.571640 1.773962 0.000000 35 H 8.141000 3.051660 4.215752 4.674946 0.000000 36 H 9.883084 2.508916 4.709123 4.522768 1.771593 37 H 8.980763 2.482551 4.885743 4.825138 1.768737 38 H 8.647606 4.021465 2.527252 3.475705 3.438399 39 H 10.390680 4.256088 4.486577 4.652259 3.442166 40 H 13.875094 4.513951 6.118342 4.702631 6.487313 41 H 12.865170 5.744483 6.555638 6.209517 5.500865 42 H 11.887862 4.687310 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587252 5.141621 5.891206 44 H 11.334421 6.845359 4.764002 5.173197 7.096410 45 H 4.572042 6.840010 5.867558 6.891166 6.631560 46 H 4.589353 5.530700 4.446676 5.899260 3.688189 47 H 2.664815 8.941155 7.651597 8.952886 8.098487 48 H 2.666825 8.004641 6.646454 8.236684 5.947142 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783618 0.000000 39 H 3.023019 4.583696 2.405781 0.000000 40 H 5.021520 6.209491 5.975444 4.938088 0.000000 41 H 4.422094 6.188665 4.731794 2.497905 4.283761 42 H 6.214791 6.991692 4.554503 5.339761 4.212591 43 H 6.831470 5.670341 6.556940 8.231801 9.323962 44 H 7.098664 8.263757 3.744278 4.600370 6.581965 45 H 7.972320 6.748464 7.384601 9.197649 11.157181 46 H 5.406817 4.840943 4.341443 5.882845 9.420601 47 H 9.670495 8.509721 8.744777 10.619189 13.242986 48 H 7.709238 7.107669 6.403312 7.938115 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130511 0.000000 43 H 10.389268 7.447220 0.000000 44 H 5.505678 4.152652 9.280189 0.000000 45 H 11.556804 9.167426 2.264003 10.224131 0.000000 46 H 8.351956 8.005109 4.767171 7.662382 4.279379 47 H 13.080870 11.118339 4.706555 11.477667 2.452029 48 H 10.373809 10.204496 6.322580 9.286241 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329751995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931392467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2226 2059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3340 2780. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000003384 -0.000002034 2 9 0.000000116 -0.000003725 -0.000001458 3 9 0.000000463 -0.000000401 -0.000001869 4 8 -0.000000000 0.000001425 0.000000490 5 7 -0.000000865 -0.000001885 0.000002687 6 7 0.000000311 0.000000208 -0.000001208 7 7 -0.000000950 -0.000000219 0.000003754 8 7 -0.000001379 -0.000002493 0.000004643 9 7 -0.000000190 0.000005511 0.000002213 10 6 0.000000039 -0.000000372 -0.000000248 11 6 0.000000489 -0.000000679 -0.000002169 12 6 -0.000000405 -0.000001973 0.000001173 13 6 0.000000180 -0.000000365 -0.000000764 14 6 0.000000962 0.000001061 -0.000003420 15 6 0.000000345 -0.000001092 -0.000001693 16 6 0.000000173 -0.000002042 -0.000001310 17 6 0.000000221 0.000001290 -0.000000521 18 6 0.000000188 -0.000000555 -0.000000927 19 6 0.000000273 -0.000002116 -0.000001692 20 6 0.000000336 0.000001312 -0.000000901 21 6 -0.000001081 -0.000003125 0.000003284 22 6 0.000000149 -0.000002515 -0.000001234 23 6 0.000000350 -0.000000390 -0.000001551 24 6 0.000000159 0.000000729 -0.000000238 25 6 -0.000001280 -0.000000686 0.000004916 26 6 -0.000000030 0.000000060 -0.000000105 27 6 0.000000080 0.000002618 0.000000309 28 6 -0.000000047 0.000001293 0.000000586 29 6 -0.000000006 0.000003868 0.000000863 30 6 -0.000000041 0.000003222 0.000001012 31 6 0.000000050 0.000004545 0.000001612 32 1 0.000000566 -0.000001985 -0.000002794 33 1 -0.000000551 -0.000001670 0.000001668 34 1 -0.000000383 -0.000003380 0.000000498 35 1 0.000000860 0.000002299 -0.000002739 36 1 0.000001043 0.000001336 -0.000003693 37 1 0.000001269 0.000000739 -0.000004746 38 1 -0.000000363 0.000001502 0.000001775 39 1 0.000000204 0.000002611 -0.000000080 40 1 0.000000289 -0.000003441 -0.000002152 41 1 0.000000394 0.000002625 -0.000000778 42 1 -0.000000992 -0.000004573 0.000002560 43 1 0.000000049 -0.000003438 -0.000001195 44 1 -0.000001491 0.000000354 0.000005951 45 1 0.000000036 -0.000001382 -0.000000540 46 1 0.000000183 0.000003111 0.000000172 47 1 -0.000000061 0.000000818 0.000000612 48 1 0.000000068 0.000005350 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000020 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -5.50D-11 DEPred=-5.32D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.54234183D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84226 0.15774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 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-3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.784805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597301 2.605474 2 9 0 -3.552198 -0.914113 1.745975 3 9 0 -6.931265 -0.946172 -1.482610 4 8 0 -0.781813 0.289195 -1.229412 5 7 0 -2.155347 1.985556 0.792054 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943828 2.720328 -0.320309 8 7 0 -3.759639 3.467964 0.783497 9 7 0 8.629817 0.828517 -1.738334 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561523 0.269904 12 6 0 -1.356878 0.807934 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487931 -0.938991 15 6 0 0.484343 -1.383561 0.891248 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410408 -0.241528 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941274 0.156297 20 6 0 -4.740094 -0.422345 -2.148885 21 6 0 -3.247962 2.435153 1.424846 22 6 0 2.385733 -1.203344 2.393207 23 6 0 -5.644069 -0.769091 -1.162320 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930799 3.596654 -0.276119 26 6 0 5.115883 -0.571035 1.249861 27 6 0 4.003012 -0.208056 -0.854883 28 6 0 6.321953 -0.210221 0.681432 29 6 0 5.204990 0.153585 -1.433428 30 6 0 6.373620 0.155409 -0.667386 31 6 0 7.618538 0.526994 -1.258906 32 1 0 -1.530332 -1.997879 1.019772 33 1 0 -0.309803 1.097459 1.110614 34 1 0 -1.677518 0.381420 1.984447 35 1 0 -0.088049 -2.064613 -1.668721 36 1 0 -1.750470 -2.615707 -1.401899 37 1 0 -0.402000 -3.464937 -0.634818 38 1 0 -1.000100 1.231888 -1.316816 39 1 0 -2.680047 0.024206 -2.544443 40 1 0 -5.973702 -1.208790 0.922007 41 1 0 -5.077575 -0.298316 -3.166832 42 1 0 -3.619649 1.987719 2.331495 43 1 0 3.059520 -1.180685 3.232073 44 1 0 -3.048014 4.353610 -1.033071 45 1 0 5.093727 -0.861336 2.290944 46 1 0 3.092510 -0.211955 -1.435517 47 1 0 7.227132 -0.212414 1.271177 48 1 0 5.247070 0.436225 -2.475401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356969 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073118 4.828751 7 N 5.862468 4.479458 6.298309 2.843793 1.349808 8 N 7.011561 4.491325 5.888892 4.798315 2.184344 9 N 9.333278 12.789787 15.664042 9.440797 11.138284 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550770 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172316 6.371270 2.792283 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311659 5.633651 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788273 3.378353 5.783890 4.210952 1.340288 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603879 11.055696 5.099754 6.617464 25 C 6.978935 4.982171 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455200 7.721174 27 C 4.959420 8.021482 10.977125 4.825150 6.741641 28 C 6.071266 9.956283 13.448885 7.373210 8.757756 29 C 6.274980 9.377469 12.186082 5.991813 7.904647 30 C 6.752638 10.270835 13.375277 7.178718 8.844359 31 C 8.176439 11.657248 14.625903 8.403767 10.092703 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253331 3.868234 7.398987 2.520280 2.072735 34 H 3.180016 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998412 6.936509 2.492932 5.170397 36 H 4.823352 4.006339 5.443758 3.067002 5.113607 37 H 3.908478 4.700918 7.049414 3.819857 5.900684 38 H 5.137407 4.527605 6.320613 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905691 40 H 6.925845 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645759 2.961083 5.841397 4.859873 2.124633 43 H 2.445002 6.781914 11.049843 6.068051 6.570663 44 H 7.934093 5.977141 6.585546 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945401 7.930985 46 H 4.880083 7.400477 10.050739 3.912033 6.109920 47 H 6.772712 10.812575 14.442367 8.405222 9.648396 48 H 7.094060 9.852439 12.296687 6.158046 8.238475 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834746 12.916073 0.000000 10 C 3.194218 2.957286 4.400516 10.307667 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365665 1.543370 13 C 4.628600 3.288609 4.147155 11.729997 1.526363 14 C 2.979497 5.373906 6.881706 10.002819 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496482 4.074248 4.236198 12.846180 2.558862 17 C 5.429856 3.619112 4.531071 12.087814 2.539147 18 C 1.374995 6.038774 7.785631 6.845786 4.380060 19 C 6.819454 4.964598 4.700316 14.132049 3.846636 20 C 6.765008 4.586850 4.969372 13.434573 3.828263 21 C 6.053865 2.197193 1.319030 12.396315 3.519274 22 C 2.308005 6.442319 7.885296 7.758007 4.737194 23 C 7.341412 5.155270 5.028908 14.374560 4.311337 24 C 2.445363 6.791902 8.700646 5.379526 5.486836 25 C 6.483746 1.320611 1.351415 11.976999 4.057462 26 C 3.731036 7.945944 9.762475 4.820352 6.766366 27 C 2.813728 6.650271 8.743922 4.823101 5.550257 28 C 4.860385 8.826933 10.732100 3.501497 7.862268 29 C 4.194768 7.676770 9.811445 3.503989 6.839541 30 C 5.050895 8.710867 10.759230 2.586586 7.899114 31 C 6.443942 9.855481 11.928270 1.159075 9.216261 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977149 2.711325 4.198532 9.386461 2.147921 34 H 3.942492 3.294437 3.912066 10.968143 2.193712 35 H 2.716926 5.306391 7.078372 9.185655 2.804509 36 H 4.009527 5.447981 6.769325 10.941949 2.747256 37 H 3.226800 6.382292 7.832655 10.061075 3.485010 38 H 3.768416 2.024624 4.126307 9.647575 1.926692 39 H 5.185101 3.571815 4.909193 11.367047 2.702149 40 H 7.561208 5.763783 5.176223 14.983017 4.705574 41 H 7.497359 5.199545 5.614883 13.827616 4.698394 42 H 6.355849 3.221359 2.146397 12.959810 3.911455 43 H 3.346880 7.271232 8.608508 7.731109 5.745601 44 H 7.216756 2.096394 2.142592 12.218651 4.891956 45 H 4.091833 8.317099 9.969821 5.620910 7.052481 46 H 2.428330 5.933521 8.088126 5.642345 4.775052 47 H 5.825008 9.759115 11.597076 3.479686 8.836925 48 H 4.821949 7.846691 10.046525 3.484270 7.171983 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861823 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704771 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995701 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501161 6.979115 5.285139 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144778 6.621385 8.269686 6.568717 4.715927 27 C 5.179958 5.774661 6.983549 5.293209 4.100222 28 C 7.328225 7.754276 9.364839 7.626031 5.958057 29 C 6.537152 7.042600 8.246570 6.554543 5.481920 30 C 7.501973 7.943392 9.359986 7.624925 6.283419 31 C 8.873260 9.269114 10.655311 8.922727 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997313 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688822 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669541 6.460483 41 H 5.578556 5.723178 3.413902 5.318315 6.969986 42 H 4.941075 2.860607 3.749419 6.231310 5.502962 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334593 6.779720 8.538656 6.892046 4.845440 46 H 4.519080 5.192253 6.137609 4.513434 3.686330 47 H 8.268459 8.647562 10.346987 8.606378 6.854279 48 H 6.995145 7.489989 8.494206 6.867030 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190227 6.804924 4.131263 4.812827 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215930 9.074610 25 C 4.521431 4.155535 7.319579 5.120158 4.788858 26 C 9.080990 9.059637 2.503940 10.442280 10.426594 27 C 8.057479 7.472859 2.471646 9.349198 8.840942 28 C 10.267258 10.042522 3.769099 11.619246 11.420358 29 C 9.370719 8.632028 3.747967 10.643857 9.987406 30 C 10.402841 9.856781 4.259228 11.716551 11.226900 31 C 11.743541 11.068677 5.686718 13.041339 12.426950 32 H 2.760640 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947666 4.204130 4.614117 4.235900 5.206711 35 H 4.580965 3.791786 4.031488 5.600557 4.956725 36 H 3.415800 2.923457 5.315200 4.191084 3.782417 37 H 4.580923 4.559250 4.307628 5.533353 5.510792 38 H 3.956539 2.865159 4.874895 5.005965 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694758 7.032612 4.001129 5.209377 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390819 4.671944 8.060214 5.861211 5.188249 45 H 9.207628 9.455099 2.734137 10.574118 10.798557 46 H 7.291338 6.512910 2.653294 8.536386 7.867835 47 H 11.198416 11.070645 4.643283 12.560335 12.448108 48 H 9.705434 8.710586 4.612886 10.921162 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764655 8.792500 0.000000 24 C 7.847679 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216025 8.073975 0.000000 26 C 8.889415 3.026677 11.028799 1.398222 9.189524 27 C 8.047381 3.762482 9.668270 1.398191 7.930228 28 C 9.956603 4.405711 12.120125 2.416767 10.051001 29 C 9.210195 4.942934 10.891598 2.416757 8.909835 30 C 10.106904 5.207368 12.063354 2.792942 9.928115 31 C 11.354489 6.611674 13.326135 4.220453 11.030738 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768906 6.091357 4.608009 3.877967 34 H 2.645235 4.380477 5.192238 5.889995 4.125361 35 H 6.308970 4.833285 5.727492 4.808712 6.486179 36 H 5.978641 5.788417 4.315958 6.336004 6.422927 37 H 6.866788 4.696296 5.918203 5.337355 7.509299 38 H 3.743987 5.581979 5.059074 5.562392 3.225332 39 H 4.678723 7.179790 3.365265 7.308238 4.239169 40 H 4.578299 8.487910 2.155553 9.943333 5.812663 41 H 5.648260 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800831 4.889276 8.190654 3.140515 43 H 7.491642 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493805 5.744413 8.685464 1.076893 45 H 9.011145 2.731420 11.279796 2.155350 9.531868 46 H 7.442476 4.017650 8.758586 2.137561 7.220108 47 H 10.805593 5.067548 13.111049 3.397111 10.958408 48 H 9.558933 5.880372 11.036026 3.397147 9.038954 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801544 6.110294 8.060308 7.484086 8.363947 33 H 5.678145 4.916088 6.773065 6.146217 6.979748 34 H 6.899065 6.377907 8.126465 7.687828 8.479630 35 H 6.150595 4.565733 7.074611 5.743870 6.905385 36 H 7.639327 6.260876 8.677018 7.486548 8.615070 37 H 6.509510 5.482685 7.585331 6.720850 7.682252 38 H 6.873399 5.226658 7.725616 6.299165 7.480128 39 H 8.690660 6.897233 9.565418 7.963975 9.247131 40 H 11.112746 10.183007 12.338482 11.505099 12.523720 41 H 11.112522 9.370716 12.031880 10.437435 11.729576 42 H 9.166607 8.548648 10.314509 9.767955 10.593209 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803730 8.399852 10.562403 9.268904 10.321134 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294494 3.328523 0.000000 34 H 9.846684 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883082 2.508916 4.709124 4.522768 1.771593 37 H 8.980758 2.482551 4.885744 4.825138 1.768737 38 H 8.647609 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256090 4.486577 4.652258 3.442165 40 H 13.875096 4.513952 6.118342 4.702631 6.487311 41 H 12.865170 5.744485 6.555638 6.209517 5.500864 42 H 11.887873 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587250 5.141622 5.891206 44 H 11.334430 6.845359 4.764001 5.173197 7.096410 45 H 4.572042 6.840011 5.867553 6.891164 6.631563 46 H 4.589354 5.530699 4.446693 5.899273 3.688181 47 H 2.664816 8.941156 7.651597 8.952888 8.098489 48 H 2.666825 8.004641 6.646470 8.236697 5.947136 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023022 4.583698 2.405781 0.000000 40 H 5.021517 6.209490 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214788 6.991691 4.554502 5.339757 4.212587 43 H 6.831471 5.670342 6.556937 8.231800 9.323964 44 H 7.098664 8.263757 3.744277 4.600368 6.581966 45 H 7.972323 6.748469 7.384595 9.197647 11.157181 46 H 5.406811 4.840931 4.341455 5.882847 9.420604 47 H 9.670496 8.509723 8.744774 10.619187 13.242987 48 H 7.709233 7.107659 6.403322 7.938117 11.838673 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505676 4.152652 9.280186 0.000000 45 H 11.556803 9.167424 2.264001 10.224123 0.000000 46 H 8.351957 8.005125 4.767172 7.662400 4.279379 47 H 13.080869 11.118342 4.706554 11.477664 2.452029 48 H 10.373810 10.204513 6.322581 9.286261 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328879665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930520117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003404 -0.000002013 2 9 0.000000091 -0.000003705 -0.000001570 3 9 0.000000451 -0.000000405 -0.000001888 4 8 0.000000020 0.000001428 0.000000472 5 7 -0.000000926 -0.000001877 0.000002810 6 7 0.000000371 0.000000221 -0.000001156 7 7 -0.000000931 -0.000000357 0.000003791 8 7 -0.000001347 -0.000002483 0.000004681 9 7 -0.000000197 0.000005528 0.000002221 10 6 0.000000019 -0.000000380 -0.000000264 11 6 0.000000458 -0.000000692 -0.000002147 12 6 -0.000000441 -0.000001896 0.000001158 13 6 0.000000135 -0.000000403 -0.000000641 14 6 0.000000949 0.000001033 -0.000003404 15 6 0.000000396 -0.000001077 -0.000001701 16 6 0.000000109 -0.000002073 -0.000001271 17 6 0.000000294 0.000001297 -0.000000498 18 6 0.000000103 -0.000000579 -0.000000946 19 6 0.000000384 -0.000002087 -0.000001699 20 6 0.000000256 0.000001307 -0.000000957 21 6 -0.000000958 -0.000003176 0.000003173 22 6 0.000000161 -0.000002495 -0.000001291 23 6 0.000000344 -0.000000407 -0.000001418 24 6 0.000000124 0.000000717 -0.000000234 25 6 -0.000001397 -0.000000560 0.000004900 26 6 0.000000046 0.000000071 -0.000000125 27 6 0.000000113 0.000002641 0.000000274 28 6 -0.000000034 0.000001284 0.000000558 29 6 -0.000000013 0.000003882 0.000000876 30 6 -0.000000102 0.000003194 0.000001079 31 6 0.000000064 0.000004535 0.000001599 32 1 0.000000574 -0.000001978 -0.000002811 33 1 -0.000000541 -0.000001677 0.000001663 34 1 -0.000000375 -0.000003394 0.000000505 35 1 0.000000880 0.000002315 -0.000002757 36 1 0.000001035 0.000001337 -0.000003697 37 1 0.000001270 0.000000744 -0.000004747 38 1 -0.000000367 0.000001495 0.000001774 39 1 0.000000234 0.000002614 -0.000000122 40 1 0.000000306 -0.000003427 -0.000002183 41 1 0.000000395 0.000002625 -0.000000810 42 1 -0.000000977 -0.000004553 0.000002535 43 1 0.000000052 -0.000003438 -0.000001185 44 1 -0.000001489 0.000000363 0.000005936 45 1 0.000000035 -0.000001405 -0.000000535 46 1 0.000000182 0.000003129 0.000000181 47 1 -0.000000082 0.000000800 0.000000587 48 1 0.000000069 0.000005369 0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000025 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -9.55D-11 DEPred=-1.78D-12 R= 5.35D+01 Trust test= 5.35D+01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.10909274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 -1.01678 D11 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-3.03221 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94646 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92811 0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12869 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00001 0.00001 1.85592 D64 -1.27468 0.00000 0.00000 0.00001 0.00001 -1.27467 D65 -2.26969 0.00000 0.00000 0.00001 0.00001 -2.26968 D66 0.88291 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03081 0.00000 0.00000 0.00003 0.00003 -3.03078 D90 0.11117 0.00000 0.00000 0.00003 0.00003 0.11120 D91 0.11727 0.00000 0.00000 0.00004 0.00004 0.11731 D92 -3.02393 0.00000 0.00000 0.00004 0.00004 -3.02390 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.596613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597317 2.605475 2 9 0 -3.552195 -0.914093 1.745981 3 9 0 -6.931270 -0.946169 -1.482596 4 8 0 -0.781812 0.289178 -1.229423 5 7 0 -2.155334 1.985558 0.792038 6 7 0 1.555548 -1.055263 0.244778 7 7 0 -1.943823 2.720319 -0.320333 8 7 0 -3.759619 3.467974 0.783484 9 7 0 8.629806 0.828553 -1.738322 10 6 0 -1.498920 -0.196719 -0.124169 11 6 0 -0.868843 -1.561529 0.269906 12 6 0 -1.356868 0.807935 1.038793 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773304 -2.487945 -0.938983 15 6 0 0.484340 -1.383569 0.891251 16 6 0 -3.928509 -0.752153 0.455805 17 6 0 -3.410410 -0.241543 -1.794937 18 6 0 2.646541 -0.947031 1.074616 19 6 0 -5.262376 -0.941261 0.156307 20 6 0 -4.740098 -0.422358 -2.148881 21 6 0 -3.247941 2.435166 1.424837 22 6 0 2.385732 -1.203356 2.393208 23 6 0 -5.644072 -0.769090 -1.162311 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930788 3.596651 -0.276141 26 6 0 5.115886 -0.571076 1.249854 27 6 0 4.002998 -0.208009 -0.854867 28 6 0 6.321954 -0.210252 0.681427 29 6 0 5.204975 0.153642 -1.433409 30 6 0 6.373612 0.155427 -0.667379 31 6 0 7.618527 0.527021 -1.258897 32 1 0 -1.530336 -1.997879 1.019775 33 1 0 -0.309791 1.097456 1.110595 34 1 0 -1.677505 0.381427 1.984438 35 1 0 -0.088050 -2.064633 -1.668715 36 1 0 -1.750474 -2.615719 -1.401893 37 1 0 -0.402009 -3.464950 -0.634804 38 1 0 -1.000102 1.231870 -1.316835 39 1 0 -2.680049 0.024180 -2.544448 40 1 0 -5.973702 -1.208766 0.922021 41 1 0 -5.077580 -0.298338 -3.166829 42 1 0 -3.619621 1.987742 2.331494 43 1 0 3.059519 -1.180697 3.232075 44 1 0 -3.048006 4.353601 -1.033099 45 1 0 5.093736 -0.861418 2.290926 46 1 0 3.092490 -0.211879 -1.435493 47 1 0 7.227139 -0.212477 1.271163 48 1 0 5.247048 0.436320 -2.475373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946623 3.356963 6.048020 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828740 7 N 5.862482 4.479449 6.298302 2.843793 1.349808 8 N 7.011569 4.491318 5.888900 4.798320 2.184344 9 N 9.333277 12.789774 15.664039 9.440787 11.138251 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235073 9.913314 4.311660 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788279 3.378349 5.783901 4.210956 1.340288 22 C 1.712068 5.980096 10.094282 5.038299 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099752 6.617449 25 C 6.978947 4.982161 6.172244 4.057859 2.082776 26 C 4.700953 8.689041 12.358840 6.455207 7.721179 27 C 4.959419 8.021466 10.977119 4.825132 6.741594 28 C 6.071266 9.956279 13.448885 7.373213 8.757753 29 C 6.274979 9.377452 12.186076 5.991795 7.904599 30 C 6.752637 10.270823 13.375274 7.178710 8.844331 31 C 8.176438 11.657235 14.625899 8.403758 10.092672 32 H 2.792565 2.406217 6.044670 3.293906 4.038596 33 H 3.253347 3.868233 7.398988 2.520279 2.072735 34 H 3.180021 2.291221 6.433108 3.337616 2.055085 35 H 4.377386 4.998419 6.936516 2.492932 5.170398 36 H 4.823349 4.006350 5.443763 3.066998 5.113609 37 H 3.908469 4.700924 7.049416 3.819857 5.900684 38 H 5.137421 4.527602 6.320608 0.971575 2.519912 39 H 6.387575 4.477586 4.487982 2.324396 3.905697 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645761 2.961084 5.841416 4.859878 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570665 44 H 7.934106 5.977130 6.585540 4.657651 3.120195 45 H 4.433385 8.663247 12.603468 6.945416 7.931012 46 H 4.880081 7.400454 10.050730 3.912000 6.109852 47 H 6.772712 10.812574 14.442369 8.405230 9.648405 48 H 7.094058 9.852417 12.296679 6.158019 8.238409 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834717 12.916032 0.000000 10 C 3.194213 2.957284 4.400519 10.307656 0.000000 11 C 2.476814 4.454007 5.823766 9.998490 1.554026 12 C 3.547412 2.418460 3.593634 10.365637 1.543370 13 C 4.628598 3.288603 4.147160 11.729988 1.526363 14 C 2.979500 5.373904 6.881710 10.002828 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496479 4.074239 4.236197 12.846170 2.558862 17 C 5.429854 3.619110 4.531084 12.087809 2.539147 18 C 1.374995 6.038772 7.785622 6.845785 4.380057 19 C 6.819451 4.964589 4.700317 14.132041 3.846636 20 C 6.765007 4.586846 4.969385 13.434569 3.828263 21 C 6.053853 2.197193 1.319030 12.396275 3.519278 22 C 2.308005 6.442327 7.885295 7.758006 4.737196 23 C 7.341411 5.155264 5.028916 14.374555 4.311337 24 C 2.445362 6.791893 8.700628 5.379526 5.486830 25 C 6.483739 1.320611 1.351415 11.976964 4.057462 26 C 3.731035 7.945958 9.762480 4.820352 6.766369 27 C 2.813729 6.650226 8.743871 4.823101 5.550239 28 C 4.860384 8.826938 10.732096 3.501497 7.862267 29 C 4.194768 7.676723 9.811389 3.503990 6.839523 30 C 5.050895 8.710845 10.759198 2.586587 7.899104 31 C 6.443941 9.855455 11.928233 1.159075 9.216250 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977134 2.711328 4.198532 9.386428 2.147920 34 H 3.942477 3.294436 3.912066 10.968114 2.193712 35 H 2.716928 5.306391 7.078378 9.185662 2.804510 36 H 4.009530 5.447977 6.769332 10.941956 2.747256 37 H 3.226808 6.382291 7.832658 10.061093 3.485011 38 H 3.768416 2.024624 4.126310 9.647561 1.926691 39 H 5.185100 3.571817 4.909208 11.367043 2.702149 40 H 7.561206 5.763773 5.176220 14.983008 4.705574 41 H 7.497359 5.199544 5.614900 13.827615 4.698394 42 H 6.355834 3.221359 2.146397 12.959767 3.911461 43 H 3.346880 7.271241 8.608506 7.731108 5.745603 44 H 7.216750 2.096394 2.142592 12.218617 4.891956 45 H 4.091830 8.317135 9.969850 5.620910 7.052491 46 H 2.428332 5.933449 8.088052 5.642346 4.775024 47 H 5.825006 9.759134 11.597086 3.479686 8.836929 48 H 4.821951 7.846621 10.046448 3.484270 7.171958 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479011 17 C 3.530652 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808444 2.431124 4.633136 6.120546 21 C 4.792447 2.524494 3.429981 5.995706 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501146 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150487 26 C 6.144777 6.621386 8.269688 6.568710 4.715926 27 C 5.179959 5.774621 6.983536 5.293227 4.100222 28 C 7.328224 7.754271 9.364839 7.626028 5.958056 29 C 6.537152 7.042561 8.246556 6.554560 5.481920 30 C 7.501973 7.943368 9.359979 7.624932 6.283418 31 C 8.873260 9.269089 10.655303 8.922735 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730915 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669548 6.460481 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749430 6.231317 5.502957 43 H 4.934725 5.316917 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334590 6.779739 8.538664 6.892029 4.845437 46 H 4.519082 5.192196 6.137588 4.513465 3.686331 47 H 8.268457 8.647567 10.346990 8.606369 6.854278 48 H 6.995147 7.489937 8.494187 6.867056 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190241 6.804912 4.131268 4.812842 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870664 7.705523 1.466535 9.215926 9.074609 25 C 4.521425 4.155540 7.319576 5.120152 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057466 7.472850 2.471646 9.349187 8.840936 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370705 8.632018 3.747967 10.643846 9.987399 30 C 10.402833 9.856777 4.259227 11.716544 11.226897 31 C 11.743531 11.068672 5.686718 13.041332 12.426947 32 H 2.760639 3.813398 4.307388 3.973681 4.777575 33 H 4.116421 4.455208 3.594596 5.440141 5.706281 34 H 2.947667 4.204133 4.614104 4.235902 5.206714 35 H 4.580972 3.791789 4.031487 5.600564 4.956729 36 H 3.415809 2.923454 5.315200 4.191093 3.782416 37 H 4.580928 4.559248 4.307632 5.533357 5.510790 38 H 3.956535 2.865156 4.874900 5.005960 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334764 4.694775 7.032597 4.001143 5.209397 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390811 4.671946 8.060212 5.861201 5.188249 45 H 9.207633 9.455106 2.734137 10.574121 10.798562 46 H 7.291319 6.512895 2.653293 8.536371 7.867824 47 H 11.198417 11.070649 4.643283 12.560335 12.448113 48 H 9.705416 8.710573 4.612886 10.921148 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847659 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216024 8.073964 0.000000 26 C 8.889415 3.026678 11.028800 1.398222 9.189536 27 C 8.047331 3.762480 9.668262 1.398191 7.930180 28 C 9.956595 4.405712 12.120125 2.416766 10.051004 29 C 9.210142 4.942932 10.891590 2.416757 8.909783 30 C 10.106871 5.207367 12.063349 2.792942 9.928089 31 C 11.354452 6.611673 13.326131 4.220453 11.030707 32 H 4.771387 4.225302 4.816040 5.677280 5.910959 33 H 3.243600 3.768909 6.091358 4.607991 3.877968 34 H 2.645235 4.380471 5.192241 5.889976 4.125361 35 H 6.308975 4.833282 5.727499 4.808714 6.486182 36 H 5.978650 5.788416 4.315963 6.336006 6.422928 37 H 6.866792 4.696293 5.918205 5.337363 7.509300 38 H 3.743991 5.581990 5.059069 5.562392 3.225335 39 H 4.678737 7.179793 3.365265 7.308238 4.239179 40 H 4.578302 8.487907 2.155553 9.943328 5.812654 41 H 5.648276 9.350620 2.135559 9.735986 5.304313 42 H 1.077201 6.800822 4.889295 8.190630 3.140515 43 H 7.491637 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493813 5.744407 8.685455 1.076893 45 H 9.011168 2.731423 11.279800 2.155349 9.531904 46 H 7.442406 4.017647 8.758575 2.137561 7.220034 47 H 10.805597 5.067549 13.111052 3.397110 10.958426 48 H 9.558863 5.880370 11.036015 3.397147 9.038878 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678148 4.916038 6.773059 6.146169 6.979719 34 H 6.899061 6.377869 8.126455 7.687789 8.479605 35 H 6.150586 4.565751 7.074606 5.743886 6.905390 36 H 7.639321 6.260890 8.677015 7.486563 8.615075 37 H 6.509501 5.482717 7.585328 6.720881 7.682267 38 H 6.873413 5.226632 7.725624 6.299138 7.480118 39 H 8.690665 6.897226 9.565422 7.963967 9.247129 40 H 11.112745 10.182996 12.338480 11.505087 12.523713 41 H 11.112525 9.370712 12.031883 10.437431 11.729576 42 H 9.166601 8.548599 10.314495 9.767902 10.593173 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803747 8.399805 10.562410 9.268851 10.321110 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294463 3.328526 0.000000 34 H 9.846657 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215749 4.674944 0.000000 36 H 9.883089 2.508917 4.709122 4.522770 1.771593 37 H 8.980775 2.482550 4.885742 4.825137 1.768737 38 H 8.647597 4.021465 2.527254 3.475707 3.438399 39 H 10.390677 4.256084 4.486578 4.652261 3.442166 40 H 13.875088 4.513951 6.118342 4.702633 6.487320 41 H 12.865169 5.744478 6.555639 6.209520 5.500868 42 H 11.887833 4.687312 3.638430 2.544112 6.700403 43 H 6.623419 5.160313 4.587255 5.141617 5.891203 44 H 11.334401 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840008 5.867578 6.891176 6.631545 46 H 4.589354 5.530702 4.446621 5.899220 3.688215 47 H 2.664815 8.941154 7.651603 8.952887 8.098479 48 H 2.666825 8.004644 6.646407 8.236648 5.947162 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405779 0.000000 40 H 5.021529 6.209496 5.975440 4.938088 0.000000 41 H 4.422091 6.188663 4.731791 2.497905 4.283760 42 H 6.214800 6.991696 4.554506 5.339774 4.212598 43 H 6.831469 5.670339 6.556949 8.231803 9.323960 44 H 7.098663 8.263757 3.744279 4.600375 6.581954 45 H 7.972308 6.748444 7.384623 9.197655 11.157184 46 H 5.406836 4.840981 4.341405 5.882833 9.420590 47 H 9.670488 8.509712 8.744790 10.619194 13.242987 48 H 7.709255 7.107703 6.403280 7.938104 11.838658 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505680 4.152652 9.280195 0.000000 45 H 11.556808 9.167439 2.264009 10.224164 0.000000 46 H 8.351949 8.005058 4.767167 7.662325 4.279379 47 H 13.080874 11.118339 4.706558 11.477687 2.452030 48 H 10.373803 10.204445 6.322577 9.286182 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333079516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934719997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2454 1002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000003274 -0.000001983 2 9 0.000000137 -0.000003741 -0.000001366 3 9 0.000000369 -0.000000415 -0.000001912 4 8 -0.000000060 0.000001479 0.000000491 5 7 -0.000000812 -0.000001889 0.000002726 6 7 0.000000155 0.000000221 -0.000001129 7 7 -0.000000998 -0.000000045 0.000003778 8 7 -0.000001352 -0.000002289 0.000004718 9 7 -0.000000256 0.000005467 0.000002237 10 6 0.000000035 -0.000000397 -0.000000198 11 6 0.000000513 -0.000000681 -0.000002127 12 6 -0.000000421 -0.000002065 0.000001123 13 6 0.000000141 -0.000000372 -0.000000824 14 6 0.000000942 0.000001092 -0.000003407 15 6 0.000000428 -0.000001149 -0.000001878 16 6 0.000000379 -0.000001982 -0.000001403 17 6 0.000000191 0.000001295 -0.000000505 18 6 0.000000280 -0.000000475 -0.000000902 19 6 0.000000056 -0.000002143 -0.000001769 20 6 0.000000422 0.000001327 -0.000000911 21 6 -0.000001114 -0.000003242 0.000003193 22 6 0.000000096 -0.000002643 -0.000001230 23 6 0.000000485 -0.000000369 -0.000001508 24 6 0.000000135 0.000000740 -0.000000292 25 6 -0.000001231 -0.000000882 0.000004745 26 6 -0.000000033 0.000000085 -0.000000133 27 6 0.000000073 0.000002578 0.000000371 28 6 -0.000000092 0.000001274 0.000000624 29 6 -0.000000011 0.000003855 0.000000843 30 6 -0.000000111 0.000003178 0.000001043 31 6 0.000000222 0.000004649 0.000001539 32 1 0.000000580 -0.000001995 -0.000002783 33 1 -0.000000560 -0.000001667 0.000001661 34 1 -0.000000372 -0.000003369 0.000000549 35 1 0.000000854 0.000002293 -0.000002739 36 1 0.000001049 0.000001339 -0.000003696 37 1 0.000001267 0.000000742 -0.000004754 38 1 -0.000000300 0.000001480 0.000001787 39 1 0.000000165 0.000002593 -0.000000046 40 1 0.000000301 -0.000003453 -0.000002101 41 1 0.000000391 0.000002624 -0.000000740 42 1 -0.000001016 -0.000004620 0.000002604 43 1 0.000000062 -0.000003450 -0.000001193 44 1 -0.000001519 0.000000374 0.000005982 45 1 0.000000047 -0.000001364 -0.000000525 46 1 0.000000186 0.000003116 0.000000156 47 1 -0.000000043 0.000000822 0.000000615 48 1 0.000000076 0.000005350 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005982 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000042 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 7.82D-11 DEPred=-6.60D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.65708554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03078 -0.00000 0.00000 -0.00005 -0.00005 -3.03083 D90 0.11120 -0.00000 0.00000 -0.00005 -0.00005 0.11115 D91 0.11731 -0.00000 0.00000 -0.00006 -0.00006 0.11725 D92 -3.02390 -0.00000 0.00000 -0.00006 -0.00006 -3.02396 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12856 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.859780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597290 2.605474 2 9 0 -3.552200 -0.914125 1.745971 3 9 0 -6.931262 -0.946174 -1.482621 4 8 0 -0.781812 0.289206 -1.229404 5 7 0 -2.155356 1.985555 0.792065 6 7 0 1.555553 -1.055256 0.244774 7 7 0 -1.943831 2.720335 -0.320292 8 7 0 -3.759654 3.467957 0.783505 9 7 0 8.629826 0.828493 -1.738343 10 6 0 -1.498923 -0.196708 -0.124159 11 6 0 -0.868839 -1.561518 0.269903 12 6 0 -1.356885 0.807934 1.038814 13 6 0 -2.968062 -0.400390 -0.484619 14 6 0 -0.773298 -2.487922 -0.938995 15 6 0 0.484345 -1.383556 0.891247 16 6 0 -3.928510 -0.752169 0.455795 17 6 0 -3.410406 -0.241519 -1.794936 18 6 0 2.646546 -0.947019 1.074612 19 6 0 -5.262375 -0.941281 0.156290 20 6 0 -4.740090 -0.422337 -2.148888 21 6 0 -3.247978 2.435143 1.424851 22 6 0 2.385735 -1.203336 2.393205 23 6 0 -5.644066 -0.769092 -1.162327 24 6 0 3.940041 -0.573321 0.493282 25 6 0 -2.930807 3.596656 -0.276104 26 6 0 5.115882 -0.571009 1.249865 27 6 0 4.003021 -0.208087 -0.854894 28 6 0 6.321953 -0.210201 0.681435 29 6 0 5.205000 0.153548 -1.433440 30 6 0 6.373626 0.155397 -0.667392 31 6 0 7.618545 0.526976 -1.258914 32 1 0 -1.530328 -1.997879 1.019770 33 1 0 -0.309811 1.097461 1.110628 34 1 0 -1.677527 0.381415 1.984453 35 1 0 -0.088050 -2.064600 -1.668725 36 1 0 -1.750468 -2.615699 -1.401901 37 1 0 -0.401994 -3.464928 -0.634826 38 1 0 -1.000099 1.231899 -1.316802 39 1 0 -2.680044 0.024222 -2.544440 40 1 0 -5.973702 -1.208804 0.921997 41 1 0 -5.077570 -0.298302 -3.166835 42 1 0 -3.619670 1.987701 2.331494 43 1 0 3.059522 -1.180678 3.232072 44 1 0 -3.048019 4.353617 -1.033052 45 1 0 5.093721 -0.861283 2.290956 46 1 0 3.092522 -0.212005 -1.435534 47 1 0 7.227129 -0.212374 1.271185 48 1 0 5.247084 0.436164 -2.475420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534355 4.239801 6.277421 0.000000 5 N 4.946605 3.356971 6.048017 2.974989 0.000000 6 N 2.557928 5.325661 8.661514 3.073119 4.828759 7 N 5.862458 4.479463 6.298314 2.843794 1.349808 8 N 7.011555 4.491327 5.888885 4.798312 2.184344 9 N 9.333279 12.789798 15.664044 9.440804 11.138308 10 C 3.794053 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550763 2.878362 6.364606 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952970 4.172311 6.371267 2.792284 4.991859 15 C 1.745331 4.152664 7.798575 2.983027 4.281211 16 C 5.202571 1.353659 3.579332 3.718341 3.279068 17 C 6.194439 3.607011 3.604234 2.740620 3.636975 18 C 2.535220 6.235083 9.913316 4.311657 5.633656 19 C 6.509654 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596521 21 C 5.788268 3.378352 5.783881 4.210949 1.340288 22 C 1.712068 5.980103 10.094285 5.038287 5.775308 23 C 7.453293 3.585406 1.338215 4.976545 4.855804 24 C 3.974141 7.603885 11.055697 5.099755 6.617475 25 C 6.978926 4.982175 6.172247 4.057855 2.082776 26 C 4.700953 8.689045 12.358839 6.455195 7.721172 27 C 4.959421 8.021493 10.977128 4.825161 6.741672 28 C 6.071266 9.956287 13.448884 7.373208 8.757759 29 C 6.274981 9.377481 12.186085 5.991824 7.904680 30 C 6.752639 10.270843 13.375279 7.178722 8.844378 31 C 8.176440 11.657258 14.625905 8.403773 10.092725 32 H 2.792565 2.406213 6.044678 3.293906 4.038596 33 H 3.253320 3.868234 7.398986 2.520280 2.072735 34 H 3.180012 2.291222 6.433104 3.337617 2.055085 35 H 4.377395 4.998408 6.936502 2.492932 5.170396 36 H 4.823355 4.006332 5.443754 3.067006 5.113606 37 H 3.908484 4.700914 7.049412 3.819857 5.900684 38 H 5.137396 4.527607 6.320617 0.971575 2.519908 39 H 6.387570 4.477586 4.487982 2.324396 3.905687 40 H 6.925847 2.574770 2.601554 5.816208 4.980018 41 H 8.292876 5.180893 2.586984 4.748930 5.424779 42 H 5.645757 2.961078 5.841381 4.859868 2.124632 43 H 2.445001 6.781918 11.049845 6.068045 6.570663 44 H 7.934083 5.977146 6.585551 4.657648 3.120195 45 H 4.433385 8.663242 12.603464 6.945391 7.930969 46 H 4.880085 7.400492 10.050744 3.912054 6.109966 47 H 6.772711 10.812576 14.442366 8.405216 9.648391 48 H 7.094061 9.852453 12.296691 6.158063 8.238518 6 7 8 9 10 6 N 0.000000 7 N 5.178811 0.000000 8 N 7.000080 2.252669 0.000000 9 N 7.584629 10.834766 12.916102 0.000000 10 C 3.194221 2.957288 4.400515 10.307676 0.000000 11 C 2.476815 4.454010 5.823763 9.998492 1.554026 12 C 3.547432 2.418461 3.593634 10.365684 1.543369 13 C 4.628602 3.288613 4.147151 11.730003 1.526363 14 C 2.979494 5.373908 6.881702 10.002814 2.537745 15 C 1.293521 4.919938 6.446729 8.840631 2.524482 16 C 5.496485 4.074253 4.236197 12.846187 2.558862 17 C 5.429856 3.619115 4.531064 12.087817 2.539147 18 C 1.374995 6.038775 7.785638 6.845787 4.380061 19 C 6.819455 4.964604 4.700314 14.132055 3.846636 20 C 6.765008 4.586853 4.969364 13.434574 3.828263 21 C 6.053874 2.197193 1.319030 12.396344 3.519271 22 C 2.308005 6.442314 7.885297 7.758008 4.737193 23 C 7.341413 5.155275 5.028902 14.374563 4.311337 24 C 2.445363 6.791909 8.700658 5.379527 5.486839 25 C 6.483752 1.320611 1.351415 11.977024 4.057462 26 C 3.731038 7.945935 9.762473 4.820352 6.766365 27 C 2.813727 6.650301 8.743956 4.823101 5.550269 28 C 4.860386 8.826930 10.732104 3.501498 7.862269 29 C 4.194767 7.676802 9.811482 3.503990 6.839553 30 C 5.050896 8.710883 10.759252 2.586587 7.899121 31 C 6.443943 9.855500 11.928296 1.159075 9.216269 32 H 3.318407 4.922225 5.907713 10.900656 2.133958 33 H 2.977160 2.711323 4.198533 9.386484 2.147921 34 H 3.942502 3.294437 3.912067 10.968164 2.193712 35 H 2.716925 5.306392 7.078368 9.185651 2.804508 36 H 4.009526 5.447984 6.769320 10.941945 2.747256 37 H 3.226795 6.382294 7.832652 10.061063 3.485010 38 H 3.768416 2.024625 4.126305 9.647584 1.926692 39 H 5.185101 3.571816 4.909184 11.367048 2.702150 40 H 7.561210 5.763790 5.176222 14.983024 4.705574 41 H 7.497358 5.199548 5.614873 13.827616 4.698394 42 H 6.355858 3.221359 2.146397 12.959841 3.911450 43 H 3.346880 7.271226 8.608510 7.731111 5.745599 44 H 7.216761 2.096394 2.142592 12.218674 4.891957 45 H 4.091835 8.317076 9.969803 5.620910 7.052475 46 H 2.428328 5.933568 8.088174 5.642346 4.775071 47 H 5.825010 9.759103 11.597071 3.479687 8.836923 48 H 4.821948 7.846737 10.046576 3.484271 7.171999 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062881 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861819 4.479013 17 C 3.530655 3.653552 1.392063 3.568376 4.867126 18 C 3.658291 4.371338 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872737 5.810384 20 C 4.704771 4.808440 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429968 5.995697 5.366324 22 C 3.902430 4.459460 6.131047 4.767935 2.429741 23 C 5.047971 5.070696 2.785001 5.169975 6.492469 24 C 4.914444 5.501172 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144780 6.621384 8.269685 6.568721 4.715928 27 C 5.179957 5.774687 6.983557 5.293197 4.100221 28 C 7.328227 7.754280 9.364840 7.626033 5.958058 29 C 6.537152 7.042627 8.246578 6.554532 5.481920 30 C 7.501974 7.943408 9.359991 7.624921 6.283420 31 C 8.873262 9.269133 10.655317 8.922723 7.692212 32 H 1.090999 2.811233 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714526 1.085801 2.893616 4.194911 2.997318 35 H 2.149651 4.146343 3.530746 1.086864 2.710150 36 H 2.164139 4.222945 2.689152 1.088794 3.430903 37 H 2.158576 4.687242 3.999832 1.088543 2.728847 38 H 3.215283 2.419911 2.688824 3.745831 3.730906 39 H 3.703452 3.899316 2.122760 3.538927 4.878436 40 H 5.158416 5.039433 3.415549 5.669536 6.460484 41 H 5.578557 5.723176 3.413902 5.318315 6.969986 42 H 4.941072 2.860606 3.749409 6.231303 5.502965 43 H 4.934724 5.316917 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786205 7.210400 7.006831 45 H 6.334596 6.779709 8.538652 6.892057 4.845441 46 H 4.519079 5.192291 6.137621 4.513415 3.686330 47 H 8.268461 8.647561 10.346985 8.606384 6.854280 48 H 6.995145 7.490024 8.494217 6.867014 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962059 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190218 6.804932 4.131257 4.812817 22 C 6.620181 7.215322 1.368360 7.972832 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870672 7.705524 1.466535 9.215933 9.074610 25 C 4.521434 4.155533 7.319582 5.120162 4.788856 26 C 9.080990 9.059634 2.503940 10.442281 10.426592 27 C 8.057487 7.472864 2.471647 9.349205 8.840945 28 C 10.267260 10.042520 3.769099 11.619248 11.420356 29 C 9.370728 8.632032 3.747968 10.643864 9.987409 30 C 10.402847 9.856783 4.259228 11.716556 11.226900 31 C 11.743547 11.068679 5.686719 13.041345 12.426951 32 H 2.760641 3.813406 4.307388 3.973685 4.777583 33 H 4.116421 4.455206 3.594613 5.440141 5.706278 34 H 2.947665 4.204129 4.614126 4.235899 5.206710 35 H 4.580960 3.791781 4.031488 5.600551 4.956719 36 H 3.415794 2.923457 5.315199 4.191077 3.782416 37 H 4.580921 4.559251 4.307626 5.533350 5.510792 38 H 3.956541 2.865162 4.874891 5.005968 4.173297 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625572 1.078824 3.401567 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334743 4.694746 7.032624 4.001116 5.209362 43 H 7.531528 8.246987 2.209022 8.875343 9.505986 44 H 5.390824 4.671945 8.060215 5.861217 5.188250 45 H 9.207625 9.455094 2.734138 10.574116 10.798553 46 H 7.291350 6.512919 2.653294 8.536396 7.867841 47 H 11.198415 11.070641 4.643284 12.560335 12.448105 48 H 9.705446 8.710594 4.612886 10.921172 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764646 8.792501 0.000000 24 C 7.847694 2.534265 9.728025 0.000000 25 C 2.083977 7.644001 5.216026 8.073984 0.000000 26 C 8.889416 3.026676 11.028798 1.398222 9.189517 27 C 8.047414 3.762484 9.668274 1.398191 7.930260 28 C 9.956610 4.405711 12.120125 2.416767 10.051000 29 C 9.210230 4.942935 10.891603 2.416758 8.909870 30 C 10.106927 5.207369 12.063356 2.792943 9.928133 31 C 11.354515 6.611676 13.326138 4.220454 11.030760 32 H 4.771383 4.225301 4.816047 5.677279 5.910961 33 H 3.243602 3.768904 6.091357 4.608022 3.877966 34 H 2.645235 4.380481 5.192237 5.890007 4.125361 35 H 6.308965 4.833287 5.727486 4.808711 6.486176 36 H 5.978635 5.788418 4.315954 6.336002 6.422926 37 H 6.866785 4.696297 5.918201 5.337349 7.509298 38 H 3.743984 5.581971 5.059077 5.562392 3.225331 39 H 4.678714 7.179788 3.365265 7.308237 4.239165 40 H 4.578295 8.487913 2.155553 9.943336 5.812668 41 H 5.648248 9.350618 2.135559 9.735985 5.304302 42 H 1.077201 6.800839 4.889261 8.190671 3.140516 43 H 7.491646 1.076197 9.758718 2.940267 8.426996 44 H 3.124390 8.493801 5.744417 8.685470 1.076893 45 H 9.011132 2.731418 11.279793 2.155350 9.531845 46 H 7.442522 4.017652 8.758593 2.137561 7.220157 47 H 10.805592 5.067547 13.111048 3.397111 10.958397 48 H 9.558981 5.880374 11.036032 3.397147 9.039004 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801545 6.110292 8.060309 7.484085 8.363947 33 H 5.678144 4.916121 6.773070 6.146250 6.979768 34 H 6.899068 6.377933 8.126472 7.687854 8.479648 35 H 6.150600 4.565722 7.074615 5.743859 6.905382 36 H 7.639331 6.260866 8.677021 7.486539 8.615067 37 H 6.509515 5.482664 7.585332 6.720829 7.682242 38 H 6.873389 5.226674 7.725610 6.299182 7.480134 39 H 8.690656 6.897237 9.565415 7.963979 9.247131 40 H 11.112747 10.183013 12.338485 11.505106 12.523725 41 H 11.112519 9.370717 12.031877 10.437437 11.729576 42 H 9.166612 8.548682 10.314521 9.767991 10.593234 43 H 2.920523 4.305742 4.253356 5.305680 5.289064 44 H 9.803720 8.399883 10.562399 9.268938 10.321150 45 H 1.081027 3.393032 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294516 3.328521 0.000000 34 H 9.846704 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215757 4.674948 0.000000 36 H 9.883079 2.508916 4.709125 4.522766 1.771593 37 H 8.980748 2.482551 4.885745 4.825139 1.768737 38 H 8.647617 4.021465 2.527249 3.475704 3.438399 39 H 10.390681 4.256093 4.486576 4.652257 3.442162 40 H 13.875102 4.513953 6.118342 4.702630 6.487305 41 H 12.865169 5.744489 6.555637 6.209515 5.500859 42 H 11.887902 4.687304 3.638435 2.544113 6.700391 43 H 6.623423 5.160312 4.587248 5.141626 5.891208 44 H 11.334451 6.845361 4.764000 5.173198 7.096408 45 H 4.572043 6.840014 5.867538 6.891157 6.631575 46 H 4.589354 5.530697 4.446741 5.899307 3.688159 47 H 2.664816 8.941157 7.651595 8.952890 8.098497 48 H 2.666825 8.004638 6.646512 8.236729 5.947119 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921009 4.783619 0.000000 39 H 3.023026 4.583700 2.405784 0.000000 40 H 5.021510 6.209486 5.975448 4.938088 0.000000 41 H 4.422095 6.188667 4.731798 2.497905 4.283761 42 H 6.214777 6.991685 4.554498 5.339745 4.212576 43 H 6.831471 5.670343 6.556928 8.231797 9.323967 44 H 7.098666 8.263758 3.744278 4.600366 6.581973 45 H 7.972333 6.748485 7.384577 9.197640 11.157180 46 H 5.406795 4.840897 4.341486 5.882855 9.420614 47 H 9.670502 8.509730 8.744763 10.619182 13.242988 48 H 7.709219 7.107629 6.403349 7.938124 11.838682 41 42 43 44 45 41 H 0.000000 42 H 6.130490 0.000000 43 H 10.389267 7.447232 0.000000 44 H 5.505676 4.152652 9.280181 0.000000 45 H 11.556798 9.167417 2.263996 10.224096 0.000000 46 H 8.351961 8.005168 4.767175 7.662450 4.279379 47 H 13.080865 11.118346 4.706553 11.477650 2.452029 48 H 10.373813 10.204559 6.322584 9.286312 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625082 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326238701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927879120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3017 1911. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2705 46. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000003596 -0.000002062 2 9 0.000000063 -0.000003707 -0.000001664 3 9 0.000000583 -0.000000392 -0.000001829 4 8 0.000000060 0.000001405 0.000000463 5 7 -0.000000803 -0.000001866 0.000002670 6 7 0.000000629 0.000000201 -0.000001189 7 7 -0.000001001 -0.000000562 0.000003765 8 7 -0.000001420 -0.000002652 0.000004463 9 7 -0.000000014 0.000005634 0.000002151 10 6 0.000000057 -0.000000308 -0.000000407 11 6 0.000000464 -0.000000707 -0.000002119 12 6 -0.000000449 -0.000001754 0.000001182 13 6 0.000000203 -0.000000392 -0.000000566 14 6 0.000000954 0.000000954 -0.000003423 15 6 0.000000221 -0.000000971 -0.000001497 16 6 -0.000000122 -0.000002165 -0.000001110 17 6 0.000000281 0.000001295 -0.000000600 18 6 0.000000090 -0.000000693 -0.000000901 19 6 0.000000611 -0.000002056 -0.000001590 20 6 0.000000198 0.000001298 -0.000000936 21 6 -0.000000974 -0.000003042 0.000003323 22 6 0.000000244 -0.000002261 -0.000001459 23 6 0.000000150 -0.000000423 -0.000001542 24 6 0.000000068 0.000000677 -0.000000160 25 6 -0.000001363 -0.000000346 0.000005176 26 6 0.000000042 0.000000057 -0.000000150 27 6 0.000000192 0.000002692 0.000000226 28 6 0.000000058 0.000001326 0.000000451 29 6 0.000000031 0.000003908 0.000000924 30 6 -0.000000015 0.000003247 0.000001058 31 6 -0.000000405 0.000004307 0.000001797 32 1 0.000000555 -0.000001966 -0.000002840 33 1 -0.000000529 -0.000001679 0.000001669 34 1 -0.000000397 -0.000003430 0.000000501 35 1 0.000000903 0.000002335 -0.000002776 36 1 0.000001026 0.000001337 -0.000003694 37 1 0.000001267 0.000000754 -0.000004739 38 1 -0.000000429 0.000001478 0.000001782 39 1 0.000000275 0.000002631 -0.000000136 40 1 0.000000284 -0.000003415 -0.000002226 41 1 0.000000401 0.000002619 -0.000000833 42 1 -0.000000970 -0.000004516 0.000002571 43 1 0.000000027 -0.000003427 -0.000001189 44 1 -0.000001455 0.000000315 0.000005921 45 1 0.000000030 -0.000001427 -0.000000550 46 1 0.000000197 0.000003134 0.000000194 47 1 -0.000000139 0.000000786 0.000000560 48 1 0.000000059 0.000005366 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -3.18D-12 DEPred=-1.86D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.23358805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39090 0.60910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.824580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597306 2.605475 2 9 0 -3.552197 -0.914106 1.745977 3 9 0 -6.931266 -0.946171 -1.482606 4 8 0 -0.781812 0.289189 -1.229416 5 7 0 -2.155343 1.985557 0.792049 6 7 0 1.555550 -1.055260 0.244777 7 7 0 -1.943826 2.720325 -0.320317 8 7 0 -3.759633 3.467967 0.783492 9 7 0 8.629814 0.828529 -1.738331 10 6 0 -1.498922 -0.196715 -0.124165 11 6 0 -0.868842 -1.561525 0.269905 12 6 0 -1.356875 0.807935 1.038801 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487936 -0.938988 15 6 0 0.484342 -1.383563 0.891249 16 6 0 -3.928509 -0.752159 0.455801 17 6 0 -3.410409 -0.241533 -1.794936 18 6 0 2.646543 -0.947026 1.074614 19 6 0 -5.262376 -0.941269 0.156300 20 6 0 -4.740095 -0.422350 -2.148884 21 6 0 -3.247956 2.435157 1.424842 22 6 0 2.385733 -1.203348 2.393207 23 6 0 -5.644069 -0.769091 -1.162317 24 6 0 3.940037 -0.573321 0.493286 25 6 0 -2.930796 3.596653 -0.276126 26 6 0 5.115884 -0.571050 1.249858 27 6 0 4.003007 -0.208039 -0.854877 28 6 0 6.321954 -0.210233 0.681430 29 6 0 5.204985 0.153605 -1.433421 30 6 0 6.373617 0.155415 -0.667384 31 6 0 7.618534 0.527003 -1.258904 32 1 0 -1.530333 -1.997879 1.019774 33 1 0 -0.309799 1.097459 1.110608 34 1 0 -1.677514 0.381422 1.984444 35 1 0 -0.088050 -2.064619 -1.668719 36 1 0 -1.750471 -2.615711 -1.401896 37 1 0 -0.402003 -3.464941 -0.634813 38 1 0 -1.000101 1.231882 -1.316822 39 1 0 -2.680047 0.024197 -2.544445 40 1 0 -5.973702 -1.208782 0.922011 41 1 0 -5.077576 -0.298324 -3.166831 42 1 0 -3.619641 1.987726 2.331494 43 1 0 3.059520 -1.180689 3.232074 44 1 0 -3.048011 4.353607 -1.033080 45 1 0 5.093730 -0.861365 2.290938 46 1 0 3.092503 -0.211928 -1.435509 47 1 0 7.227135 -0.212437 1.271171 48 1 0 5.247062 0.436259 -2.475391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277420 0.000000 5 N 4.946616 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073117 4.828748 7 N 5.862472 4.479455 6.298307 2.843793 1.349808 8 N 7.011563 4.491322 5.888894 4.798317 2.184344 9 N 9.333278 12.789784 15.664041 9.440794 11.138274 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550774 2.878361 6.364607 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952965 4.172318 6.371271 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235077 9.913315 4.311659 5.633648 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788275 3.378350 5.783893 4.210953 1.340288 22 C 1.712068 5.980099 10.094283 5.038294 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603877 11.055695 5.099753 6.617459 25 C 6.978939 4.982167 6.172245 4.057858 2.082776 26 C 4.700953 8.689043 12.358840 6.455202 7.721177 27 C 4.959419 8.021477 10.977123 4.825144 6.741625 28 C 6.071266 9.956282 13.448885 7.373211 8.757756 29 C 6.274980 9.377463 12.186079 5.991806 7.904631 30 C 6.752638 10.270832 13.375276 7.178715 8.844350 31 C 8.176439 11.657245 14.625901 8.403764 10.092694 32 H 2.792565 2.406215 6.044673 3.293906 4.038596 33 H 3.253336 3.868233 7.398987 2.520279 2.072735 34 H 3.180018 2.291221 6.433106 3.337617 2.055085 35 H 4.377390 4.998415 6.936510 2.492932 5.170397 36 H 4.823351 4.006343 5.443759 3.067001 5.113608 37 H 3.908475 4.700920 7.049414 3.819857 5.900684 38 H 5.137411 4.527604 6.320611 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905693 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645760 2.961082 5.841402 4.859874 2.124633 43 H 2.445002 6.781914 11.049843 6.068053 6.570664 44 H 7.934097 5.977137 6.585544 4.657650 3.120195 45 H 4.433385 8.663246 12.603467 6.945406 7.930996 46 H 4.880082 7.400469 10.050735 3.912021 6.109897 47 H 6.772712 10.812575 14.442368 8.405225 9.648401 48 H 7.094059 9.852431 12.296684 6.158037 8.238452 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000070 2.252669 0.000000 9 N 7.584628 10.834737 12.916061 0.000000 10 C 3.194216 2.957285 4.400517 10.307664 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365656 1.543370 13 C 4.628599 3.288607 4.147156 11.729994 1.526363 14 C 2.979498 5.373906 6.881707 10.002823 2.537746 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496481 4.074245 4.236197 12.846177 2.558862 17 C 5.429855 3.619112 4.531076 12.087812 2.539147 18 C 1.374995 6.038774 7.785628 6.845786 4.380059 19 C 6.819453 4.964596 4.700316 14.132047 3.846636 20 C 6.765008 4.586849 4.969377 13.434571 3.828263 21 C 6.053862 2.197193 1.319030 12.396303 3.519275 22 C 2.308005 6.442321 7.885296 7.758007 4.737195 23 C 7.341412 5.155268 5.028910 14.374558 4.311337 24 C 2.445362 6.791900 8.700641 5.379526 5.486834 25 C 6.483744 1.320611 1.351415 11.976988 4.057462 26 C 3.731036 7.945950 9.762478 4.820352 6.766367 27 C 2.813728 6.650256 8.743904 4.823101 5.550251 28 C 4.860385 8.826935 10.732100 3.501497 7.862268 29 C 4.194768 7.676754 9.811426 3.503990 6.839535 30 C 5.050895 8.710860 10.759220 2.586587 7.899111 31 C 6.443942 9.855473 11.928259 1.159075 9.216258 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977145 2.711326 4.198532 9.386451 2.147921 34 H 3.942487 3.294437 3.912066 10.968134 2.193712 35 H 2.716927 5.306391 7.078374 9.185657 2.804509 36 H 4.009528 5.447980 6.769327 10.941951 2.747256 37 H 3.226803 6.382292 7.832656 10.061081 3.485010 38 H 3.768416 2.024624 4.126308 9.647570 1.926692 39 H 5.185100 3.571817 4.909198 11.367045 2.702149 40 H 7.561207 5.763780 5.176221 14.983015 4.705574 41 H 7.497358 5.199545 5.614889 13.827615 4.698394 42 H 6.355844 3.221359 2.146397 12.959797 3.911457 43 H 3.346880 7.271235 8.608508 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218640 4.891956 45 H 4.091832 8.317112 9.969832 5.620910 7.052485 46 H 2.428331 5.933496 8.088100 5.642346 4.775042 47 H 5.825008 9.759122 11.597081 3.479687 8.836927 48 H 4.821950 7.846667 10.046499 3.484271 7.171974 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861825 4.479012 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371329 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872743 5.810382 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429975 5.995703 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169979 6.492468 24 C 4.914443 5.501157 6.979113 5.285141 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144778 6.621386 8.269687 6.568714 4.715926 27 C 5.179958 5.774648 6.983544 5.293215 4.100222 28 C 7.328225 7.754275 9.364840 7.626030 5.958057 29 C 6.537152 7.042587 8.246565 6.554549 5.481920 30 C 7.501973 7.943384 9.359984 7.624927 6.283419 31 C 8.873261 9.269107 10.655308 8.922730 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893618 4.194910 2.997311 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730912 39 H 3.703450 3.899318 2.122760 3.538923 4.878436 40 H 5.158418 5.039433 3.415549 5.669543 6.460482 41 H 5.578555 5.723179 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749422 6.231312 5.502960 43 H 4.934725 5.316917 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334592 6.779728 8.538659 6.892040 4.845439 46 H 4.519081 5.192234 6.137601 4.513445 3.686331 47 H 8.268459 8.647565 10.346988 8.606375 6.854279 48 H 6.995146 7.489972 8.494199 6.867039 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190231 6.804920 4.131264 4.812832 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705523 1.466535 9.215929 9.074609 25 C 4.521429 4.155537 7.319578 5.120156 4.788859 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057475 7.472855 2.471646 9.349194 8.840940 28 C 10.267258 10.042522 3.769099 11.619246 11.420358 29 C 9.370714 8.632024 3.747967 10.643853 9.987403 30 C 10.402838 9.856780 4.259227 11.716549 11.226898 31 C 11.743538 11.068675 5.686719 13.041337 12.426949 32 H 2.760640 3.813401 4.307388 3.973683 4.777578 33 H 4.116421 4.455207 3.594603 5.440141 5.706280 34 H 2.947666 4.204131 4.614113 4.235901 5.206712 35 H 4.580967 3.791786 4.031487 5.600559 4.956725 36 H 3.415803 2.923455 5.315200 4.191086 3.782416 37 H 4.580925 4.559249 4.307629 5.533354 5.510791 38 H 3.956537 2.865158 4.874897 5.005963 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694763 7.032608 4.001132 5.209383 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390816 4.671945 8.060213 5.861208 5.188250 45 H 9.207630 9.455101 2.734137 10.574119 10.798558 46 H 7.291331 6.512904 2.653294 8.536381 7.867831 47 H 11.198417 11.070646 4.643284 12.560335 12.448110 48 H 9.705428 8.710581 4.612886 10.921157 10.029313 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764658 8.792500 0.000000 24 C 7.847673 2.534264 9.728023 0.000000 25 C 2.083977 7.644006 5.216025 8.073972 0.000000 26 C 8.889417 3.026677 11.028799 1.398222 9.189529 27 C 8.047365 3.762482 9.668267 1.398191 7.930212 28 C 9.956602 4.405712 12.120125 2.416767 10.051003 29 C 9.210177 4.942933 10.891595 2.416757 8.909817 30 C 10.106894 5.207368 12.063352 2.792942 9.928107 31 C 11.354478 6.611674 13.326134 4.220453 11.030729 32 H 4.771386 4.225302 4.816043 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.608004 3.877967 34 H 2.645235 4.380475 5.192239 5.889989 4.125361 35 H 6.308971 4.833284 5.727494 4.808712 6.486180 36 H 5.978644 5.788416 4.315959 6.336004 6.422927 37 H 6.866789 4.696295 5.918203 5.337357 7.509299 38 H 3.743988 5.581982 5.059072 5.562392 3.225333 39 H 4.678728 7.179791 3.365265 7.308238 4.239173 40 H 4.578299 8.487909 2.155553 9.943331 5.812660 41 H 5.648265 9.350619 2.135559 9.735986 5.304308 42 H 1.077201 6.800829 4.889281 8.190647 3.140515 43 H 7.491641 1.076197 9.758717 2.940266 8.427001 44 H 3.124390 8.493808 5.744411 8.685461 1.076893 45 H 9.011155 2.731421 11.279797 2.155349 9.531881 46 H 7.442452 4.017649 8.758582 2.137561 7.220082 47 H 10.805596 5.067548 13.111050 3.397111 10.958415 48 H 9.558910 5.880371 11.036022 3.397147 9.038928 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678147 4.916071 6.773064 6.146201 6.979739 34 H 6.899064 6.377894 8.126463 7.687815 8.479622 35 H 6.150591 4.565739 7.074609 5.743875 6.905387 36 H 7.639325 6.260881 8.677017 7.486553 8.615072 37 H 6.509506 5.482696 7.585329 6.720860 7.682257 38 H 6.873404 5.226648 7.725619 6.299156 7.480125 39 H 8.690662 6.897230 9.565419 7.963972 9.247130 40 H 11.112746 10.183003 12.338482 11.505095 12.523718 41 H 11.112523 9.370714 12.031881 10.437433 11.729576 42 H 9.166606 8.548632 10.314506 9.767938 10.593198 43 H 2.920526 4.305738 4.253357 5.305677 5.289063 44 H 9.803737 8.399836 10.562406 9.268886 10.321126 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294485 3.328524 0.000000 34 H 9.846676 2.571639 1.773962 0.000000 35 H 8.141001 3.051660 4.215752 4.674946 0.000000 36 H 9.883085 2.508916 4.709123 4.522768 1.771593 37 H 8.980764 2.482551 4.885744 4.825138 1.768737 38 H 8.647605 4.021465 2.527252 3.475706 3.438399 39 H 10.390679 4.256088 4.486578 4.652260 3.442164 40 H 13.875094 4.513952 6.118342 4.702632 6.487314 41 H 12.865169 5.744483 6.555638 6.209518 5.500864 42 H 11.887861 4.687309 3.638432 2.544113 6.700398 43 H 6.623421 5.160312 4.587252 5.141621 5.891205 44 H 11.334421 6.845359 4.764002 5.173197 7.096410 45 H 4.572043 6.840010 5.867563 6.891169 6.631557 46 H 4.589354 5.530700 4.446669 5.899255 3.688193 47 H 2.664816 8.941155 7.651600 8.952889 8.098486 48 H 2.666825 8.004642 6.646449 8.236680 5.947145 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783619 0.000000 39 H 3.023019 4.583695 2.405781 0.000000 40 H 5.021521 6.209492 5.975443 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283761 42 H 6.214791 6.991692 4.554503 5.339762 4.212589 43 H 6.831470 5.670341 6.556940 8.231801 9.323963 44 H 7.098664 8.263757 3.744278 4.600371 6.581962 45 H 7.972317 6.748460 7.384605 9.197649 11.157182 46 H 5.406820 4.840948 4.341437 5.882841 9.420599 47 H 9.670493 8.509718 8.744780 10.619189 13.242988 48 H 7.709241 7.107674 6.403307 7.938112 11.838668 41 42 43 44 45 41 H 0.000000 42 H 6.130512 0.000000 43 H 10.389268 7.447220 0.000000 44 H 5.505678 4.152652 9.280189 0.000000 45 H 11.556804 9.167431 2.264004 10.224138 0.000000 46 H 8.351954 8.005102 4.767170 7.662374 4.279379 47 H 13.080870 11.118343 4.706556 11.477673 2.452030 48 H 10.373806 10.204490 6.322580 9.286233 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330183737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931824196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2426 670. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003373 -0.000002086 2 9 0.000000102 -0.000003731 -0.000001500 3 9 0.000000389 -0.000000416 -0.000001897 4 8 -0.000000036 0.000001472 0.000000502 5 7 -0.000000862 -0.000001827 0.000002675 6 7 0.000000145 0.000000180 -0.000001226 7 7 -0.000000996 -0.000000248 0.000003846 8 7 -0.000001440 -0.000002440 0.000004666 9 7 -0.000000159 0.000005523 0.000002201 10 6 -0.000000019 -0.000000399 -0.000000259 11 6 0.000000499 -0.000000680 -0.000002083 12 6 -0.000000416 -0.000001951 0.000001153 13 6 0.000000093 -0.000000390 -0.000000767 14 6 0.000000937 0.000001037 -0.000003409 15 6 0.000000375 -0.000001084 -0.000001722 16 6 0.000000279 -0.000002021 -0.000001381 17 6 0.000000287 0.000001290 -0.000000417 18 6 0.000000178 -0.000000565 -0.000000883 19 6 0.000000293 -0.000002121 -0.000001656 20 6 0.000000364 0.000001328 -0.000000939 21 6 -0.000001000 -0.000003241 0.000003266 22 6 0.000000085 -0.000002544 -0.000001146 23 6 0.000000390 -0.000000386 -0.000001514 24 6 0.000000163 0.000000741 -0.000000289 25 6 -0.000001207 -0.000000688 0.000004840 26 6 0.000000222 0.000000118 -0.000000082 27 6 0.000000192 0.000002672 0.000000117 28 6 -0.000000002 0.000001399 0.000000251 29 6 0.000000303 0.000003864 0.000001023 30 6 0.000000049 0.000003235 0.000000986 31 6 -0.000000458 0.000004395 0.000001847 32 1 0.000000603 -0.000001969 -0.000002834 33 1 -0.000000573 -0.000001669 0.000001669 34 1 -0.000000372 -0.000003374 0.000000502 35 1 0.000000867 0.000002300 -0.000002752 36 1 0.000001063 0.000001338 -0.000003688 37 1 0.000001266 0.000000752 -0.000004758 38 1 -0.000000332 0.000001475 0.000001772 39 1 0.000000182 0.000002609 -0.000000073 40 1 0.000000285 -0.000003446 -0.000002147 41 1 0.000000381 0.000002627 -0.000000786 42 1 -0.000001000 -0.000004565 0.000002559 43 1 0.000000084 -0.000003437 -0.000001167 44 1 -0.000001504 0.000000374 0.000005951 45 1 0.000000005 -0.000001376 -0.000000497 46 1 0.000000152 0.000003090 0.000000175 47 1 -0.000000172 0.000000819 0.000000592 48 1 0.000000028 0.000005302 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000054 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.91D-12 DEPred=-2.82D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.29230181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54900 0.45100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 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-0.00363 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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=-1.176270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597299 2.605474 2 9 0 -3.552198 -0.914115 1.745974 3 9 0 -6.931265 -0.946173 -1.482612 4 8 0 -0.781813 0.289197 -1.229411 5 7 0 -2.155348 1.985556 0.792056 6 7 0 1.555552 -1.055259 0.244775 7 7 0 -1.943830 2.720329 -0.320306 8 7 0 -3.759641 3.467964 0.783500 9 7 0 8.629819 0.828513 -1.738335 10 6 0 -1.498923 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269903 12 6 0 -1.356879 0.807935 1.038806 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487930 -0.938992 15 6 0 0.484343 -1.383560 0.891248 16 6 0 -3.928509 -0.752164 0.455798 17 6 0 -3.410408 -0.241527 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941275 0.156296 20 6 0 -4.740094 -0.422345 -2.148886 21 6 0 -3.247964 2.435152 1.424848 22 6 0 2.385733 -1.203342 2.393206 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276115 26 6 0 5.115883 -0.571030 1.249862 27 6 0 4.003014 -0.208062 -0.854885 28 6 0 6.321953 -0.210217 0.681433 29 6 0 5.204992 0.153578 -1.433430 30 6 0 6.373621 0.155407 -0.667387 31 6 0 7.618539 0.526990 -1.258907 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309804 1.097460 1.110616 34 1 0 -1.677520 0.381419 1.984448 35 1 0 -0.088049 -2.064610 -1.668722 36 1 0 -1.750470 -2.615706 -1.401900 37 1 0 -0.401999 -3.464935 -0.634820 38 1 0 -1.000101 1.231890 -1.316814 39 1 0 -2.680046 0.024208 -2.544443 40 1 0 -5.973702 -1.208793 0.922005 41 1 0 -5.077574 -0.298314 -3.166833 42 1 0 -3.619651 1.987717 2.331497 43 1 0 3.059520 -1.180683 3.232073 44 1 0 -3.048015 4.353612 -1.033067 45 1 0 5.093725 -0.861326 2.290947 46 1 0 3.092512 -0.211965 -1.435521 47 1 0 7.227132 -0.212406 1.271179 48 1 0 5.247073 0.436213 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946611 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073119 4.828753 7 N 5.862466 4.479459 6.298310 2.843793 1.349808 8 N 7.011559 4.491326 5.888893 4.798316 2.184344 9 N 9.333278 12.789789 15.664043 9.440799 11.138288 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550769 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825448 14 C 3.952967 4.172315 6.371269 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279068 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311658 5.633652 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378354 5.783891 4.210952 1.340288 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603880 11.055696 5.099755 6.617466 25 C 6.978933 4.982172 6.172247 4.057857 2.082776 26 C 4.700953 8.689043 12.358840 6.455200 7.721174 27 C 4.959420 8.021484 10.977126 4.825153 6.741647 28 C 6.071266 9.956284 13.448885 7.373210 8.757756 29 C 6.274981 9.377471 12.186083 5.991816 7.904654 30 C 6.752638 10.270836 13.375278 7.178719 8.844362 31 C 8.176439 11.657250 14.625903 8.403769 10.092707 32 H 2.792565 2.406213 6.044675 3.293906 4.038596 33 H 3.253329 3.868234 7.398987 2.520280 2.072735 34 H 3.180015 2.291222 6.433105 3.337617 2.055085 35 H 4.377392 4.998412 6.936508 2.492932 5.170397 36 H 4.823353 4.006338 5.443757 3.067003 5.113607 37 H 3.908479 4.700917 7.049414 3.819857 5.900684 38 H 5.137405 4.527605 6.320613 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905691 40 H 6.925845 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645758 2.961084 5.841398 4.859873 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570663 44 H 7.934091 5.977142 6.585548 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945399 7.930982 46 H 4.880084 7.400480 10.050740 3.912038 6.109930 47 H 6.772712 10.812575 14.442367 8.405221 9.648395 48 H 7.094060 9.852442 12.296689 6.158050 8.238483 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834751 12.916078 0.000000 10 C 3.194218 2.957286 4.400517 10.307669 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547425 2.418461 3.593634 10.365668 1.543370 13 C 4.628601 3.288609 4.147156 11.729998 1.526363 14 C 2.979496 5.373906 6.881706 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496483 4.074249 4.236199 12.846181 2.558862 17 C 5.429856 3.619113 4.531072 12.087815 2.539147 18 C 1.374995 6.038775 7.785632 6.845786 4.380060 19 C 6.819454 4.964599 4.700318 14.132050 3.846636 20 C 6.765009 4.586850 4.969373 13.434573 3.828263 21 C 6.053867 2.197193 1.319030 12.396320 3.519274 22 C 2.308005 6.442318 7.885295 7.758007 4.737194 23 C 7.341413 5.155271 5.028909 14.374561 4.311337 24 C 2.445363 6.791904 8.700648 5.379526 5.486837 25 C 6.483748 1.320611 1.351415 11.977004 4.057462 26 C 3.731037 7.945943 9.762474 4.820351 6.766366 27 C 2.813728 6.650278 8.743928 4.823100 5.550260 28 C 4.860386 8.826933 10.732100 3.501497 7.862268 29 C 4.194768 7.676778 9.811452 3.503989 6.839544 30 C 5.050895 8.710871 10.759234 2.586587 7.899115 31 C 6.443942 9.855486 11.928275 1.159075 9.216262 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977151 2.711325 4.198532 9.386464 2.147921 34 H 3.942493 3.294437 3.912067 10.968146 2.193712 35 H 2.716926 5.306392 7.078373 9.185654 2.804509 36 H 4.009527 5.447981 6.769326 10.941948 2.747256 37 H 3.226799 6.382293 7.832655 10.061072 3.485010 38 H 3.768417 2.024624 4.126307 9.647578 1.926692 39 H 5.185101 3.571815 4.909193 11.367048 2.702149 40 H 7.561208 5.763784 5.176225 14.983018 4.705574 41 H 7.497359 5.199546 5.614884 13.827617 4.698394 42 H 6.355850 3.221359 2.146397 12.959815 3.911456 43 H 3.346880 7.271231 8.608507 7.731109 5.745600 44 H 7.216758 2.096394 2.142592 12.218656 4.891957 45 H 4.091834 8.317095 9.969817 5.620910 7.052480 46 H 2.428330 5.933531 8.088135 5.642345 4.775056 47 H 5.825008 9.759113 11.597074 3.479686 8.836925 48 H 4.821949 7.846701 10.046535 3.484270 7.171986 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371333 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501163 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774666 6.983551 5.293207 4.100222 28 C 7.328226 7.754277 9.364840 7.626031 5.958057 29 C 6.537152 7.042605 8.246572 6.554541 5.481920 30 C 7.501973 7.943395 9.359987 7.624924 6.283419 31 C 8.873260 9.269118 10.655312 8.922726 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688822 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669540 6.460483 41 H 5.578556 5.723178 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749419 6.231310 5.502963 43 H 4.934724 5.316916 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334594 6.779718 8.538656 6.892048 4.845440 46 H 4.519080 5.192261 6.137612 4.513430 3.686330 47 H 8.268460 8.647562 10.346987 8.606379 6.854279 48 H 6.995145 7.489996 8.494209 6.867027 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190228 6.804925 4.131264 4.812828 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705524 1.466535 9.215931 9.074610 25 C 4.521432 4.155536 7.319580 5.120160 4.788859 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472860 2.471646 9.349199 8.840943 28 C 10.267259 10.042522 3.769099 11.619246 11.420358 29 C 9.370721 8.632029 3.747967 10.643859 9.987407 30 C 10.402842 9.856782 4.259228 11.716552 11.226900 31 C 11.743542 11.068677 5.686718 13.041341 12.426950 32 H 2.760640 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204130 4.614118 4.235900 5.206711 35 H 4.580965 3.791785 4.031487 5.600556 4.956724 36 H 3.415799 2.923457 5.315199 4.191083 3.782416 37 H 4.580923 4.559250 4.307628 5.533352 5.510792 38 H 3.956539 2.865159 4.874896 5.005965 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694759 7.032614 4.001130 5.209378 43 H 7.531526 8.246988 2.209022 8.875341 9.505986 44 H 5.390820 4.671945 8.060214 5.861212 5.188250 45 H 9.207628 9.455098 2.734137 10.574117 10.798556 46 H 7.291341 6.512912 2.653294 8.536388 7.867837 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705437 8.710589 4.612886 10.921165 10.029319 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847682 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216027 8.073978 0.000000 26 C 8.889415 3.026677 11.028799 1.398222 9.189523 27 C 8.047387 3.762483 9.668271 1.398191 7.930235 28 C 9.956604 4.405711 12.120125 2.416767 10.051001 29 C 9.210201 4.942934 10.891599 2.416757 8.909842 30 C 10.106908 5.207368 12.063354 2.792942 9.928119 31 C 11.354493 6.611674 13.326136 4.220453 11.030743 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768905 6.091357 4.608011 3.877967 34 H 2.645235 4.380477 5.192238 5.889997 4.125361 35 H 6.308970 4.833285 5.727491 4.808711 6.486179 36 H 5.978642 5.788417 4.315958 6.336003 6.422928 37 H 6.866789 4.696296 5.918203 5.337353 7.509299 38 H 3.743987 5.581978 5.059074 5.562394 3.225333 39 H 4.678723 7.179790 3.365265 7.308238 4.239170 40 H 4.578300 8.487910 2.155553 9.943333 5.812665 41 H 5.648260 9.350619 2.135559 9.735986 5.304307 42 H 1.077201 6.800831 4.889277 8.190656 3.140515 43 H 7.491641 1.076197 9.758717 2.940266 8.426998 44 H 3.124390 8.493805 5.744414 8.685466 1.076893 45 H 9.011142 2.731419 11.279795 2.155350 9.531864 46 H 7.442485 4.017650 8.758588 2.137561 7.220118 47 H 10.805592 5.067547 13.111049 3.397111 10.958406 48 H 9.558943 5.880372 11.036028 3.397147 9.038965 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678145 4.916094 6.773066 6.146223 6.979751 34 H 6.899065 6.377912 8.126466 7.687833 8.479633 35 H 6.150595 4.565731 7.074612 5.743867 6.905384 36 H 7.639328 6.260874 8.677019 7.486546 8.615069 37 H 6.509511 5.482681 7.585330 6.720846 7.682250 38 H 6.873399 5.226662 7.725616 6.299170 7.480130 39 H 8.690660 6.897235 9.565418 7.963977 9.247132 40 H 11.112746 10.183008 12.338483 11.505100 12.523721 41 H 11.112522 9.370717 12.031880 10.437436 11.729577 42 H 9.166606 8.548654 10.314510 9.767961 10.593212 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803729 8.399859 10.562403 9.268911 10.321138 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294498 3.328522 0.000000 34 H 9.846687 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215754 4.674947 0.000000 36 H 9.883082 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885744 4.825138 1.768737 38 H 8.647612 4.021465 2.527251 3.475705 3.438399 39 H 10.390681 4.256090 4.486577 4.652258 3.442165 40 H 13.875097 4.513952 6.118342 4.702631 6.487310 41 H 12.865170 5.744485 6.555638 6.209517 5.500863 42 H 11.887878 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587250 5.141622 5.891207 44 H 11.334435 6.845360 4.764001 5.173198 7.096410 45 H 4.572042 6.840012 5.867551 6.891162 6.631565 46 H 4.589354 5.530698 4.446702 5.899279 3.688177 47 H 2.664815 8.941156 7.651596 8.952888 8.098490 48 H 2.666825 8.004640 6.646478 8.236703 5.947133 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023022 4.583698 2.405781 0.000000 40 H 5.021516 6.209489 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214788 6.991691 4.554502 5.339757 4.212588 43 H 6.831471 5.670342 6.556936 8.231799 9.323964 44 H 7.098666 8.263758 3.744278 4.600369 6.581968 45 H 7.972325 6.748472 7.384593 9.197646 11.157181 46 H 5.406808 4.840924 4.341462 5.882849 9.420607 47 H 9.670497 8.509724 8.744773 10.619187 13.242987 48 H 7.709230 7.107653 6.403329 7.938119 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389267 7.447223 0.000000 44 H 5.505677 4.152652 9.280185 0.000000 45 H 11.556802 9.167421 2.264000 10.224118 0.000000 46 H 8.351959 8.005133 4.767173 7.662411 4.279379 47 H 13.080868 11.118341 4.706554 11.477662 2.452029 48 H 10.373811 10.204521 6.322582 9.286272 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327683766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929324243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3337. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2312 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3337. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 806 237. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000003394 -0.000001966 2 9 0.000000115 -0.000003716 -0.000001498 3 9 0.000000521 -0.000000392 -0.000001861 4 8 0.000000009 0.000001414 0.000000470 5 7 -0.000000874 -0.000001935 0.000002738 6 7 0.000000469 0.000000245 -0.000001156 7 7 -0.000000905 -0.000000261 0.000003711 8 7 -0.000001297 -0.000002501 0.000004616 9 7 -0.000000115 0.000005545 0.000002179 10 6 0.000000091 -0.000000345 -0.000000283 11 6 0.000000481 -0.000000698 -0.000002176 12 6 -0.000000442 -0.000001934 0.000001151 13 6 0.000000222 -0.000000372 -0.000000667 14 6 0.000000959 0.000001043 -0.000003422 15 6 0.000000345 -0.000001099 -0.000001700 16 6 0.000000064 -0.000002078 -0.000001206 17 6 0.000000194 0.000001301 -0.000000621 18 6 0.000000164 -0.000000558 -0.000000928 19 6 0.000000297 -0.000002093 -0.000001754 20 6 0.000000268 0.000001298 -0.000000902 21 6 -0.000001090 -0.000003079 0.000003249 22 6 0.000000200 -0.000002487 -0.000001368 23 6 0.000000325 -0.000000405 -0.000001488 24 6 0.000000096 0.000000709 -0.000000213 25 6 -0.000001409 -0.000000634 0.000004976 26 6 -0.000000075 0.000000051 -0.000000140 27 6 0.000000080 0.000002613 0.000000365 28 6 -0.000000041 0.000001278 0.000000591 29 6 -0.000000038 0.000003885 0.000000859 30 6 0.000000009 0.000003234 0.000001013 31 6 -0.000000056 0.000004506 0.000001659 32 1 0.000000545 -0.000001993 -0.000002778 33 1 -0.000000524 -0.000001674 0.000001663 34 1 -0.000000391 -0.000003400 0.000000524 35 1 0.000000873 0.000002315 -0.000002747 36 1 0.000001023 0.000001338 -0.000003699 37 1 0.000001271 0.000000738 -0.000004740 38 1 -0.000000371 0.000001511 0.000001780 39 1 0.000000241 0.000002613 -0.000000103 40 1 0.000000309 -0.000003428 -0.000002169 41 1 0.000000407 0.000002621 -0.000000781 42 1 -0.000000983 -0.000004573 0.000002570 43 1 0.000000024 -0.000003443 -0.000001207 44 1 -0.000001481 0.000000338 0.000005950 45 1 0.000000044 -0.000001405 -0.000000556 46 1 0.000000195 0.000003136 0.000000180 47 1 -0.000000064 0.000000792 0.000000603 48 1 0.000000064 0.000005376 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001941 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 0.000000030 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 0.00D+00 DEPred=-1.18D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.46556522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.100378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597316 2.605476 2 9 0 -3.552195 -0.914090 1.745982 3 9 0 -6.931270 -0.946169 -1.482595 4 8 0 -0.781812 0.289177 -1.229424 5 7 0 -2.155334 1.985558 0.792037 6 7 0 1.555548 -1.055263 0.244779 7 7 0 -1.943823 2.720317 -0.320336 8 7 0 -3.759619 3.467974 0.783481 9 7 0 8.629805 0.828555 -1.738322 10 6 0 -1.498920 -0.196719 -0.124170 11 6 0 -0.868843 -1.561529 0.269907 12 6 0 -1.356867 0.807936 1.038792 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773304 -2.487946 -0.938982 15 6 0 0.484340 -1.383568 0.891252 16 6 0 -3.928509 -0.752152 0.455805 17 6 0 -3.410410 -0.241545 -1.794937 18 6 0 2.646541 -0.947031 1.074617 19 6 0 -5.262376 -0.941259 0.156308 20 6 0 -4.740097 -0.422360 -2.148881 21 6 0 -3.247940 2.435168 1.424836 22 6 0 2.385732 -1.203355 2.393209 23 6 0 -5.644071 -0.769091 -1.162310 24 6 0 3.940034 -0.573322 0.493289 25 6 0 -2.930789 3.596650 -0.276144 26 6 0 5.115887 -0.571084 1.249852 27 6 0 4.002996 -0.208000 -0.854864 28 6 0 6.321955 -0.210260 0.681425 29 6 0 5.204973 0.153651 -1.433407 30 6 0 6.373611 0.155428 -0.667378 31 6 0 7.618527 0.527022 -1.258896 32 1 0 -1.530337 -1.997879 1.019777 33 1 0 -0.309791 1.097457 1.110594 34 1 0 -1.677505 0.381428 1.984438 35 1 0 -0.088050 -2.064635 -1.668713 36 1 0 -1.750474 -2.615720 -1.401891 37 1 0 -0.402009 -3.464951 -0.634802 38 1 0 -1.000102 1.231869 -1.316837 39 1 0 -2.680049 0.024177 -2.544449 40 1 0 -5.973703 -1.208764 0.922021 41 1 0 -5.077580 -0.298341 -3.166829 42 1 0 -3.619619 1.987745 2.331494 43 1 0 3.059519 -1.180695 3.232076 44 1 0 -3.048008 4.353598 -1.033103 45 1 0 5.093738 -0.861434 2.290922 46 1 0 3.092487 -0.211865 -1.435488 47 1 0 7.227142 -0.212491 1.271159 48 1 0 5.247045 0.436336 -2.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534372 4.239801 6.277420 0.000000 5 N 4.946624 3.356962 6.048019 2.974992 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828740 7 N 5.862483 4.479447 6.298300 2.843792 1.349808 8 N 7.011569 4.491316 5.888899 4.798320 2.184344 9 N 9.333277 12.789773 15.664038 9.440786 11.138249 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172324 6.371274 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983033 4.281208 16 C 5.202573 1.353659 3.579331 3.718342 3.279063 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235073 9.913314 4.311661 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788279 3.378348 5.783901 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038299 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099752 6.617448 25 C 6.978948 4.982160 6.172242 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455208 7.721183 27 C 4.959418 8.021464 10.977118 4.825129 6.741588 28 C 6.071266 9.956279 13.448885 7.373214 8.757756 29 C 6.274979 9.377450 12.186074 5.991792 7.904593 30 C 6.752637 10.270823 13.375274 7.178709 8.844330 31 C 8.176438 11.657234 14.625898 8.403757 10.092671 32 H 2.792565 2.406217 6.044670 3.293906 4.038596 33 H 3.253348 3.868233 7.398988 2.520279 2.072735 34 H 3.180021 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998420 6.936517 2.492932 5.170398 36 H 4.823349 4.006351 5.443764 3.066998 5.113609 37 H 3.908468 4.700925 7.049416 3.819857 5.900684 38 H 5.137422 4.527602 6.320607 0.971575 2.519912 39 H 6.387576 4.477586 4.487982 2.324396 3.905698 40 H 6.925844 2.574771 2.601552 5.816208 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645761 2.961084 5.841417 4.859878 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570665 44 H 7.934107 5.977128 6.585537 4.657650 3.120195 45 H 4.433385 8.663250 12.603469 6.945418 7.931020 46 H 4.880080 7.400451 10.050728 3.911994 6.109841 47 H 6.772712 10.812576 14.442370 8.405232 9.648411 48 H 7.094058 9.852414 12.296677 6.158015 8.238400 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834715 12.916030 0.000000 10 C 3.194213 2.957283 4.400519 10.307654 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547411 2.418460 3.593634 10.365635 1.543370 13 C 4.628598 3.288602 4.147159 11.729987 1.526363 14 C 2.979500 5.373904 6.881710 10.002828 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074238 4.236196 12.846169 2.558862 17 C 5.429854 3.619109 4.531084 12.087808 2.539147 18 C 1.374995 6.038773 7.785622 6.845785 4.380057 19 C 6.819451 4.964587 4.700316 14.132040 3.846636 20 C 6.765007 4.586845 4.969386 13.434568 3.828264 21 C 6.053853 2.197193 1.319030 12.396273 3.519278 22 C 2.308005 6.442328 7.885295 7.758006 4.737197 23 C 7.341411 5.155262 5.028915 14.374554 4.311337 24 C 2.445362 6.791893 8.700628 5.379526 5.486830 25 C 6.483739 1.320611 1.351415 11.976963 4.057462 26 C 3.731034 7.945963 9.762484 4.820352 6.766370 27 C 2.813729 6.650220 8.743864 4.823101 5.550237 28 C 4.860383 8.826942 10.732099 3.501497 7.862268 29 C 4.194768 7.676717 9.811383 3.503990 6.839520 30 C 5.050894 8.710844 10.759196 2.586587 7.899103 31 C 6.443941 9.855454 11.928231 1.159075 9.216249 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977134 2.711328 4.198532 9.386426 2.147920 34 H 3.942477 3.294436 3.912066 10.968112 2.193712 35 H 2.716928 5.306391 7.078378 9.185662 2.804510 36 H 4.009530 5.447976 6.769332 10.941956 2.747256 37 H 3.226808 6.382290 7.832658 10.061094 3.485011 38 H 3.768416 2.024624 4.126310 9.647560 1.926691 39 H 5.185100 3.571817 4.909209 11.367042 2.702149 40 H 7.561206 5.763771 5.176219 14.983008 4.705574 41 H 7.497358 5.199543 5.614900 13.827614 4.698394 42 H 6.355834 3.221359 2.146397 12.959765 3.911462 43 H 3.346880 7.271242 8.608506 7.731107 5.745603 44 H 7.216750 2.096394 2.142592 12.218616 4.891955 45 H 4.091829 8.317144 9.969859 5.620910 7.052493 46 H 2.428333 5.933437 8.088040 5.642346 4.775019 47 H 5.825006 9.759140 11.597093 3.479686 8.836931 48 H 4.821951 7.846612 10.046438 3.484270 7.171955 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431124 4.633136 6.120546 21 C 4.792447 2.524494 3.429981 5.995707 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501145 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002652 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568708 4.715925 27 C 5.179959 5.774616 6.983534 5.293229 4.100222 28 C 7.328223 7.754273 9.364840 7.626026 5.958056 29 C 6.537152 7.042556 8.246554 6.554562 5.481920 30 C 7.501972 7.943367 9.359978 7.624932 6.283418 31 C 8.873259 9.269087 10.655302 8.922735 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669549 6.460482 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749432 6.231318 5.502957 43 H 4.934725 5.316917 7.124213 5.813532 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006833 45 H 6.334589 6.779745 8.538665 6.892025 4.845436 46 H 4.519082 5.192187 6.137585 4.513469 3.686331 47 H 8.268457 8.647570 10.346991 8.606366 6.854277 48 H 6.995147 7.489930 8.494185 6.867059 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190242 6.804911 4.131268 4.812843 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870663 7.705523 1.466535 9.215926 9.074609 25 C 4.521424 4.155539 7.319576 5.120150 4.788861 26 C 9.080991 9.059640 2.503940 10.442281 10.426598 27 C 8.057464 7.472848 2.471646 9.349186 8.840934 28 C 10.267257 10.042524 3.769098 11.619245 11.420360 29 C 9.370703 8.632016 3.747967 10.643844 9.987398 30 C 10.402832 9.856777 4.259227 11.716543 11.226896 31 C 11.743531 11.068671 5.686718 13.041331 12.426946 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594596 5.440141 5.706281 34 H 2.947667 4.204133 4.614103 4.235902 5.206715 35 H 4.580973 3.791789 4.031487 5.600565 4.956730 36 H 3.415810 2.923454 5.315200 4.191093 3.782416 37 H 4.580928 4.559248 4.307632 5.533358 5.510790 38 H 3.956534 2.865155 4.874901 5.005959 4.173288 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334765 4.694777 7.032596 4.001144 5.209400 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060213 5.861198 5.188247 45 H 9.207635 9.455107 2.734136 10.574122 10.798563 46 H 7.291316 6.512892 2.653293 8.536368 7.867822 47 H 11.198418 11.070650 4.643283 12.560337 12.448113 48 H 9.705414 8.710570 4.612886 10.921145 10.029305 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847659 2.534264 9.728022 0.000000 25 C 2.083976 7.644010 5.216022 8.073964 0.000000 26 C 8.889419 3.026678 11.028801 1.398222 9.189541 27 C 8.047325 3.762480 9.668261 1.398191 7.930174 28 C 9.956598 4.405712 12.120126 2.416766 10.051009 29 C 9.210136 4.942932 10.891589 2.416757 8.909776 30 C 10.106870 5.207366 12.063349 2.792941 9.928088 31 C 11.354450 6.611673 13.326130 4.220453 11.030706 32 H 4.771387 4.225302 4.816040 5.677280 5.910958 33 H 3.243600 3.768910 6.091358 4.607990 3.877968 34 H 2.645235 4.380471 5.192241 5.889975 4.125361 35 H 6.308975 4.833282 5.727500 4.808713 6.486182 36 H 5.978650 5.788416 4.315964 6.336006 6.422927 37 H 6.866792 4.696293 5.918205 5.337363 7.509299 38 H 3.743992 5.581992 5.059068 5.562392 3.225335 39 H 4.678739 7.179793 3.365265 7.308238 4.239179 40 H 4.578301 8.487907 2.155553 9.943328 5.812652 41 H 5.648278 9.350620 2.135559 9.735986 5.304312 42 H 1.077201 6.800821 4.889297 8.190629 3.140515 43 H 7.491636 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493814 5.744405 8.685455 1.076893 45 H 9.011175 2.731423 11.279801 2.155349 9.531914 46 H 7.442395 4.017646 8.758572 2.137561 7.220022 47 H 10.805602 5.067549 13.111053 3.397110 10.958433 48 H 9.558853 5.880369 11.036013 3.397147 9.038868 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678151 4.916032 6.773062 6.146163 6.979718 34 H 6.899063 6.377864 8.126457 7.687785 8.479603 35 H 6.150584 4.565753 7.074604 5.743888 6.905390 36 H 7.639319 6.260892 8.677013 7.486564 8.615075 37 H 6.509498 5.482721 7.585325 6.720885 7.682267 38 H 6.873417 5.226628 7.725627 6.299135 7.480118 39 H 8.690666 6.897224 9.565422 7.963965 9.247128 40 H 11.112745 10.182994 12.338480 11.505086 12.523712 41 H 11.112526 9.370710 12.031883 10.437430 11.729575 42 H 9.166604 8.548593 10.314497 9.767896 10.593171 43 H 2.920528 4.305735 4.253358 5.305674 5.289061 44 H 9.803753 8.399798 10.562415 9.268845 10.321109 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294461 3.328526 0.000000 34 H 9.846655 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215749 4.674944 0.000000 36 H 9.883089 2.508917 4.709122 4.522770 1.771593 37 H 8.980776 2.482550 4.885742 4.825136 1.768737 38 H 8.647597 4.021465 2.527255 3.475707 3.438399 39 H 10.390676 4.256084 4.486579 4.652261 3.442166 40 H 13.875087 4.513952 6.118343 4.702633 6.487321 41 H 12.865168 5.744478 6.555640 6.209521 5.500868 42 H 11.887831 4.687313 3.638430 2.544113 6.700404 43 H 6.623419 5.160313 4.587255 5.141617 5.891203 44 H 11.334400 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840007 5.867585 6.891181 6.631541 46 H 4.589354 5.530703 4.446611 5.899213 3.688220 47 H 2.664815 8.941154 7.651607 8.952890 8.098476 48 H 2.666825 8.004644 6.646399 8.236642 5.947165 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583692 2.405778 0.000000 40 H 5.021530 6.209497 5.975439 4.938088 0.000000 41 H 4.422091 6.188663 4.731790 2.497905 4.283760 42 H 6.214802 6.991697 4.554507 5.339776 4.212599 43 H 6.831469 5.670339 6.556950 8.231803 9.323960 44 H 7.098662 8.263757 3.744278 4.600375 6.581951 45 H 7.972304 6.748437 7.384628 9.197657 11.157185 46 H 5.406840 4.840989 4.341398 5.882829 9.420587 47 H 9.670485 8.509707 8.744795 10.619195 13.242989 48 H 7.709258 7.107709 6.403273 7.938102 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.389269 7.447210 0.000000 44 H 5.505678 4.152652 9.280196 0.000000 45 H 11.556809 9.167446 2.264011 10.224174 0.000000 46 H 8.351947 8.005049 4.767166 7.662313 4.279378 47 H 13.080874 11.118343 4.706558 11.477695 2.452030 48 H 10.373801 10.204436 6.322576 9.286171 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333831711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935472179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2691 1938. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003276 -0.000001925 2 9 0.000000125 -0.000003723 -0.000001433 3 9 0.000000332 -0.000000419 -0.000001938 4 8 -0.000000044 0.000001447 0.000000483 5 7 -0.000000864 -0.000001928 0.000002918 6 7 0.000000123 0.000000217 -0.000001095 7 7 -0.000000968 -0.000000073 0.000003779 8 7 -0.000001245 -0.000002292 0.000004765 9 7 -0.000000251 0.000005466 0.000002237 10 6 0.000000021 -0.000000411 -0.000000188 11 6 0.000000492 -0.000000685 -0.000002132 12 6 -0.000000447 -0.000002055 0.000001124 13 6 0.000000076 -0.000000411 -0.000000727 14 6 0.000000943 0.000001093 -0.000003403 15 6 0.000000514 -0.000001125 -0.000001963 16 6 0.000000376 -0.000001987 -0.000001430 17 6 0.000000229 0.000001297 -0.000000478 18 6 0.000000188 -0.000000481 -0.000000930 19 6 0.000000096 -0.000002128 -0.000001798 20 6 0.000000390 0.000001326 -0.000000948 21 6 -0.000001088 -0.000003270 0.000003070 22 6 0.000000094 -0.000002668 -0.000001213 23 6 0.000000511 -0.000000381 -0.000001376 24 6 0.000000105 0.000000736 -0.000000311 25 6 -0.000001387 -0.000000799 0.000004711 26 6 0.000000124 0.000000108 -0.000000124 27 6 0.000000120 0.000002611 0.000000273 28 6 -0.000000082 0.000001314 0.000000451 29 6 0.000000142 0.000003859 0.000000939 30 6 -0.000000056 0.000003184 0.000001042 31 6 -0.000000003 0.000004593 0.000001639 32 1 0.000000580 -0.000001990 -0.000002781 33 1 -0.000000541 -0.000001668 0.000001659 34 1 -0.000000359 -0.000003362 0.000000534 35 1 0.000000857 0.000002297 -0.000002741 36 1 0.000001043 0.000001342 -0.000003696 37 1 0.000001267 0.000000741 -0.000004754 38 1 -0.000000293 0.000001494 0.000001788 39 1 0.000000190 0.000002597 -0.000000071 40 1 0.000000327 -0.000003445 -0.000002114 41 1 0.000000381 0.000002627 -0.000000771 42 1 -0.000000986 -0.000004608 0.000002550 43 1 0.000000073 -0.000003452 -0.000001172 44 1 -0.000001516 0.000000386 0.000005972 45 1 0.000000037 -0.000001373 -0.000000504 46 1 0.000000174 0.000003120 0.000000162 47 1 -0.000000100 0.000000810 0.000000605 48 1 0.000000048 0.000005344 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005972 RMS 0.000001942 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 0.000000037 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.46D-11 DEPred=-1.10D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.95605702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.094336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597300 2.605474 2 9 0 -3.552199 -0.914111 1.745975 3 9 0 -6.931265 -0.946172 -1.482611 4 8 0 -0.781812 0.289196 -1.229411 5 7 0 -2.155348 1.985556 0.792055 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943828 2.720330 -0.320307 8 7 0 -3.759641 3.467963 0.783498 9 7 0 8.629818 0.828515 -1.738335 10 6 0 -1.498922 -0.196712 -0.124163 11 6 0 -0.868841 -1.561522 0.269904 12 6 0 -1.356878 0.807934 1.038806 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487930 -0.938991 15 6 0 0.484343 -1.383561 0.891248 16 6 0 -3.928509 -0.752162 0.455799 17 6 0 -3.410408 -0.241528 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941273 0.156297 20 6 0 -4.740093 -0.422346 -2.148886 21 6 0 -3.247965 2.435151 1.424846 22 6 0 2.385734 -1.203344 2.393206 23 6 0 -5.644068 -0.769091 -1.162321 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930800 3.596655 -0.276117 26 6 0 5.115883 -0.571033 1.249861 27 6 0 4.003013 -0.208058 -0.854884 28 6 0 6.321953 -0.210219 0.681432 29 6 0 5.204991 0.153582 -1.433429 30 6 0 6.373621 0.155408 -0.667387 31 6 0 7.618538 0.526992 -1.258907 32 1 0 -1.530331 -1.997879 1.019772 33 1 0 -0.309803 1.097460 1.110615 34 1 0 -1.677518 0.381420 1.984448 35 1 0 -0.088050 -2.064611 -1.668722 36 1 0 -1.750471 -2.615706 -1.401898 37 1 0 -0.402000 -3.464936 -0.634819 38 1 0 -1.000099 1.231889 -1.316814 39 1 0 -2.680045 0.024205 -2.544443 40 1 0 -5.973702 -1.208789 0.922006 41 1 0 -5.077574 -0.298317 -3.166833 42 1 0 -3.619653 1.987714 2.331493 43 1 0 3.059521 -1.180685 3.232073 44 1 0 -3.048014 4.353612 -1.033068 45 1 0 5.093726 -0.861332 2.290945 46 1 0 3.092511 -0.211959 -1.435519 47 1 0 7.227132 -0.212411 1.271177 48 1 0 5.247071 0.436221 -2.475402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946611 3.356967 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661513 3.073118 4.828752 7 N 5.862466 4.479457 6.298310 2.843794 1.349808 8 N 7.011559 4.491321 5.888891 4.798315 2.184344 9 N 9.333278 12.789789 15.664042 9.440798 11.138287 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550769 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172317 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235080 9.913315 4.311658 5.633651 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378349 5.783887 4.210951 1.340288 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603880 11.055696 5.099754 6.617465 25 C 6.978934 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689043 12.358839 6.455199 7.721174 27 C 4.959420 8.021483 10.977125 4.825151 6.741644 28 C 6.071266 9.956284 13.448885 7.373210 8.757756 29 C 6.274981 9.377470 12.186082 5.991814 7.904650 30 C 6.752638 10.270836 13.375277 7.178718 8.844361 31 C 8.176439 11.657249 14.625903 8.403768 10.092706 32 H 2.792565 2.406215 6.044675 3.293906 4.038596 33 H 3.253330 3.868233 7.398987 2.520279 2.072735 34 H 3.180014 2.291221 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936507 2.492931 5.170397 36 H 4.823353 4.006340 5.443757 3.067003 5.113607 37 H 3.908479 4.700919 7.049413 3.819857 5.900684 38 H 5.137405 4.527605 6.320614 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905692 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645758 2.961076 5.841392 4.859871 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570664 44 H 7.934091 5.977139 6.585548 4.657650 3.120195 45 H 4.433385 8.663244 12.603465 6.945400 7.930984 46 H 4.880084 7.400479 10.050739 3.912035 6.109925 47 H 6.772712 10.812575 14.442367 8.405221 9.648396 48 H 7.094060 9.852440 12.296687 6.158047 8.238479 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834748 12.916077 0.000000 10 C 3.194218 2.957287 4.400516 10.307668 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365667 1.543369 13 C 4.628600 3.288610 4.147154 11.729997 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524482 16 C 5.496483 4.074248 4.236196 12.846181 2.558862 17 C 5.429855 3.619115 4.531072 12.087814 2.539147 18 C 1.374995 6.038774 7.785632 6.845786 4.380060 19 C 6.819454 4.964599 4.700314 14.132050 3.846636 20 C 6.765008 4.586852 4.969372 13.434572 3.828263 21 C 6.053866 2.197193 1.319030 12.396319 3.519273 22 C 2.308005 6.442318 7.885296 7.758007 4.737194 23 C 7.341412 5.155272 5.028907 14.374560 4.311337 24 C 2.445363 6.791903 8.700647 5.379526 5.486836 25 C 6.483747 1.320611 1.351415 11.977002 4.057462 26 C 3.731037 7.945943 9.762475 4.820352 6.766366 27 C 2.813728 6.650274 8.743925 4.823101 5.550259 28 C 4.860385 8.826932 10.732101 3.501497 7.862268 29 C 4.194768 7.676773 9.811448 3.503989 6.839542 30 C 5.050895 8.710869 10.759232 2.586587 7.899115 31 C 6.443942 9.855483 11.928273 1.159075 9.216262 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977150 2.711324 4.198532 9.386463 2.147921 34 H 3.942492 3.294437 3.912067 10.968145 2.193712 35 H 2.716927 5.306392 7.078371 9.185655 2.804508 36 H 4.009528 5.447982 6.769324 10.941949 2.747256 37 H 3.226800 6.382293 7.832654 10.061074 3.485010 38 H 3.768416 2.024625 4.126307 9.647575 1.926692 39 H 5.185100 3.571819 4.909194 11.367046 2.702150 40 H 7.561208 5.763783 5.176220 14.983018 4.705574 41 H 7.497358 5.199548 5.614883 13.827616 4.698394 42 H 6.355849 3.221359 2.146397 12.959814 3.911453 43 H 3.346880 7.271232 8.608508 7.731110 5.745600 44 H 7.216757 2.096394 2.142592 12.218653 4.891957 45 H 4.091833 8.317097 9.969820 5.620910 7.052480 46 H 2.428330 5.933525 8.088130 5.642345 4.775054 47 H 5.825008 9.759113 11.597076 3.479687 8.836925 48 H 4.821949 7.846695 10.046530 3.484270 7.171984 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653553 1.392063 3.568375 4.867125 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501162 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774663 6.983550 5.293209 4.100222 28 C 7.328226 7.754276 9.364839 7.626032 5.958057 29 C 6.537152 7.042603 8.246570 6.554543 5.481920 30 C 7.501974 7.943393 9.359986 7.624925 6.283419 31 C 8.873261 9.269116 10.655312 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730909 39 H 3.703450 3.899318 2.122760 3.538923 4.878436 40 H 5.158417 5.039432 3.415549 5.669541 6.460483 41 H 5.578555 5.723178 3.413902 5.318313 6.969985 42 H 4.941073 2.860606 3.749415 6.231307 5.502962 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779719 8.538656 6.892047 4.845440 46 H 4.519081 5.192257 6.137610 4.513433 3.686330 47 H 8.268460 8.647562 10.346987 8.606379 6.854279 48 H 6.995146 7.489992 8.494207 6.867030 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190226 6.804925 4.131260 4.812826 22 C 6.620180 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215930 9.074609 25 C 4.521431 4.155537 7.319580 5.120158 4.788859 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057480 7.472859 2.471646 9.349199 8.840942 28 C 10.267259 10.042521 3.769099 11.619246 11.420357 29 C 9.370720 8.632028 3.747967 10.643858 9.987406 30 C 10.402842 9.856781 4.259228 11.716551 11.226899 31 C 11.743542 11.068677 5.686719 13.041340 12.426950 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204131 4.614117 4.235901 5.206712 35 H 4.580965 3.791783 4.031488 5.600556 4.956722 36 H 3.415800 2.923455 5.315200 4.191083 3.782415 37 H 4.580924 4.559249 4.307628 5.533353 5.510790 38 H 3.956539 2.865160 4.874894 5.005965 4.173295 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334748 4.694755 7.032614 4.001123 5.209373 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390819 4.671947 8.060214 5.861211 5.188252 45 H 9.207628 9.455098 2.734137 10.574118 10.798556 46 H 7.291339 6.512910 2.653294 8.536387 7.867836 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705436 8.710587 4.612886 10.921163 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792500 0.000000 24 C 7.847681 2.534264 9.728024 0.000000 25 C 2.083976 7.644004 5.216026 8.073976 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189524 27 C 8.047384 3.762482 9.668270 1.398191 7.930232 28 C 9.956605 4.405711 12.120125 2.416767 10.051002 29 C 9.210198 4.942934 10.891598 2.416757 8.909838 30 C 10.106907 5.207368 12.063354 2.792942 9.928117 31 C 11.354492 6.611675 13.326136 4.220453 11.030741 32 H 4.771384 4.225301 4.816044 5.677279 5.910960 33 H 3.243602 3.768906 6.091357 4.608010 3.877967 34 H 2.645235 4.380477 5.192239 5.889995 4.125361 35 H 6.308968 4.833286 5.727490 4.808712 6.486178 36 H 5.978639 5.788417 4.315957 6.336004 6.422927 37 H 6.866787 4.696296 5.918202 5.337354 7.509299 38 H 3.743987 5.581978 5.059074 5.562391 3.225333 39 H 4.678723 7.179789 3.365266 7.308237 4.239172 40 H 4.578295 8.487910 2.155553 9.943333 5.812662 41 H 5.648258 9.350618 2.135559 9.735985 5.304308 42 H 1.077201 6.800833 4.889271 8.190656 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493805 5.744414 8.685465 1.076893 45 H 9.011145 2.731420 11.279795 2.155350 9.531866 46 H 7.442480 4.017650 8.758587 2.137561 7.220113 47 H 10.805593 5.067548 13.111049 3.397111 10.958407 48 H 9.558938 5.880372 11.036027 3.397147 9.038959 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110294 8.060308 7.484086 8.363947 33 H 5.678145 4.916090 6.773065 6.146220 6.979750 34 H 6.899064 6.377909 8.126465 7.687830 8.479631 35 H 6.150596 4.565733 7.074612 5.743870 6.905386 36 H 7.639328 6.260876 8.677019 7.486548 8.615071 37 H 6.509510 5.482683 7.585331 6.720848 7.682251 38 H 6.873398 5.226658 7.725614 6.299166 7.480128 39 H 8.690659 6.897233 9.565417 7.963975 9.247131 40 H 11.112746 10.183007 12.338483 11.505099 12.523721 41 H 11.112521 9.370715 12.031879 10.437435 11.729576 42 H 9.166608 8.548652 10.314511 9.767959 10.593212 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803730 8.399855 10.562403 9.268907 10.321136 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294496 3.328523 0.000000 34 H 9.846686 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674946 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980758 2.482551 4.885744 4.825138 1.768737 38 H 8.647610 4.021465 2.527250 3.475705 3.438399 39 H 10.390680 4.256090 4.486577 4.652259 3.442162 40 H 13.875097 4.513952 6.118342 4.702631 6.487311 41 H 12.865169 5.744484 6.555638 6.209518 5.500861 42 H 11.887877 4.687306 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587251 5.141622 5.891207 44 H 11.334433 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867552 6.891163 6.631565 46 H 4.589354 5.530699 4.446697 5.899275 3.688180 47 H 2.664816 8.941156 7.651597 8.952887 8.098491 48 H 2.666825 8.004641 6.646474 8.236699 5.947136 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023020 4.583696 2.405783 0.000000 40 H 5.021517 6.209491 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497905 4.283761 42 H 6.214784 6.991688 4.554501 5.339755 4.212581 43 H 6.831471 5.670342 6.556935 8.231799 9.323964 44 H 7.098666 8.263758 3.744279 4.600372 6.581965 45 H 7.972324 6.748470 7.384593 9.197645 11.157181 46 H 5.406811 4.840928 4.341457 5.882847 9.420605 47 H 9.670497 8.509724 8.744772 10.619186 13.242987 48 H 7.709233 7.107656 6.403324 7.938117 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389267 7.447225 0.000000 44 H 5.505679 4.152652 9.280186 0.000000 45 H 11.556802 9.167425 2.264001 10.224120 0.000000 46 H 8.351957 8.005128 4.767172 7.662405 4.279379 47 H 13.080868 11.118343 4.706554 11.477663 2.452029 48 H 10.373809 10.204517 6.322581 9.286265 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329100202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930740636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3045 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003514 -0.000002160 2 9 0.000000097 -0.000003729 -0.000001519 3 9 0.000000531 -0.000000397 -0.000001835 4 8 -0.000000030 0.000001490 0.000000479 5 7 -0.000000693 -0.000001761 0.000002413 6 7 0.000000424 0.000000200 -0.000001206 7 7 -0.000001154 -0.000000415 0.000003842 8 7 -0.000001591 -0.000002432 0.000004512 9 7 -0.000000107 0.000005592 0.000002189 10 6 0.000000074 -0.000000313 -0.000000338 11 6 0.000000545 -0.000000691 -0.000002071 12 6 -0.000000442 -0.000001839 0.000001196 13 6 0.000000211 -0.000000363 -0.000000758 14 6 0.000000948 0.000000992 -0.000003423 15 6 0.000000128 -0.000001045 -0.000001535 16 6 0.000000103 -0.000002093 -0.000001191 17 6 0.000000218 0.000001286 -0.000000578 18 6 0.000000356 -0.000000628 -0.000000799 19 6 0.000000383 -0.000002097 -0.000001600 20 6 0.000000347 0.000001314 -0.000000900 21 6 -0.000000972 -0.000003201 0.000003446 22 6 0.000000189 -0.000002341 -0.000001408 23 6 0.000000211 -0.000000388 -0.000001676 24 6 0.000000100 0.000000689 -0.000000180 25 6 -0.000001017 -0.000000660 0.000005001 26 6 -0.000000158 0.000000015 -0.000000144 27 6 0.000000084 0.000002629 0.000000382 28 6 -0.000000025 0.000001206 0.000000810 29 6 -0.000000261 0.000003909 0.000000750 30 6 -0.000000113 0.000003224 0.000001072 31 6 0.000000201 0.000004512 0.000001517 32 1 0.000000574 -0.000001972 -0.000002840 33 1 -0.000000589 -0.000001681 0.000001665 34 1 -0.000000388 -0.000003406 0.000000506 35 1 0.000000881 0.000002313 -0.000002764 36 1 0.000001044 0.000001335 -0.000003695 37 1 0.000001264 0.000000747 -0.000004746 38 1 -0.000000377 0.000001442 0.000001778 39 1 0.000000211 0.000002602 -0.000000071 40 1 0.000000260 -0.000003430 -0.000002161 41 1 0.000000398 0.000002610 -0.000000781 42 1 -0.000001022 -0.000004547 0.000002663 43 1 0.000000028 -0.000003433 -0.000001214 44 1 -0.000001501 0.000000343 0.000005939 45 1 0.000000059 -0.000001425 -0.000000582 46 1 0.000000202 0.000003157 0.000000172 47 1 -0.000000020 0.000000781 0.000000589 48 1 0.000000093 0.000005412 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000072 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.96D-11 DEPred=-1.09D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.92236882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26488 0.73512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.685139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605476 2 9 0 -3.552196 -0.914094 1.745981 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289181 -1.229420 5 7 0 -2.155337 1.985558 0.792041 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943823 2.720321 -0.320329 8 7 0 -3.759624 3.467971 0.783484 9 7 0 8.629807 0.828546 -1.738326 10 6 0 -1.498921 -0.196718 -0.124168 11 6 0 -0.868843 -1.561528 0.269906 12 6 0 -1.356870 0.807935 1.038796 13 6 0 -2.968061 -0.400395 -0.484619 14 6 0 -0.773304 -2.487942 -0.938983 15 6 0 0.484341 -1.383567 0.891251 16 6 0 -3.928509 -0.752154 0.455804 17 6 0 -3.410409 -0.241541 -1.794937 18 6 0 2.646541 -0.947029 1.074616 19 6 0 -5.262376 -0.941262 0.156305 20 6 0 -4.740096 -0.422357 -2.148882 21 6 0 -3.247946 2.435163 1.424837 22 6 0 2.385732 -1.203354 2.393208 23 6 0 -5.644070 -0.769091 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930790 3.596651 -0.276138 26 6 0 5.115886 -0.571072 1.249854 27 6 0 4.003000 -0.208014 -0.854869 28 6 0 6.321955 -0.210250 0.681426 29 6 0 5.204977 0.153635 -1.433412 30 6 0 6.373613 0.155424 -0.667381 31 6 0 7.618529 0.527016 -1.258899 32 1 0 -1.530335 -1.997879 1.019776 33 1 0 -0.309793 1.097457 1.110599 34 1 0 -1.677508 0.381426 1.984441 35 1 0 -0.088051 -2.064629 -1.668715 36 1 0 -1.750474 -2.615717 -1.401892 37 1 0 -0.402007 -3.464948 -0.634806 38 1 0 -1.000100 1.231873 -1.316831 39 1 0 -2.680047 0.024183 -2.544447 40 1 0 -5.973703 -1.208769 0.922018 41 1 0 -5.077578 -0.298336 -3.166830 42 1 0 -3.619629 1.987736 2.331491 43 1 0 3.059520 -1.180694 3.232075 44 1 0 -3.048007 4.353603 -1.033095 45 1 0 5.093736 -0.861408 2.290928 46 1 0 3.092493 -0.211888 -1.435496 47 1 0 7.227139 -0.212471 1.271163 48 1 0 5.247050 0.436308 -2.475377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534369 4.239801 6.277420 0.000000 5 N 4.946621 3.356963 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661512 3.073116 4.828742 7 N 5.862479 4.479450 6.298304 2.843793 1.349808 8 N 7.011568 4.491317 5.888896 4.798318 2.184344 9 N 9.333278 12.789777 15.664038 9.440788 11.138257 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809135 12 C 3.550779 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825447 14 C 3.952963 4.172322 6.371272 2.792282 4.991860 15 C 1.745330 4.152662 7.798573 2.983031 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378346 5.783896 4.210955 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617452 25 C 6.978945 4.982162 6.172244 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455205 7.721181 27 C 4.959419 8.021468 10.977119 4.825134 6.741601 28 C 6.071266 9.956281 13.448885 7.373212 8.757755 29 C 6.274979 9.377455 12.186075 5.991796 7.904606 30 C 6.752638 10.270826 13.375274 7.178710 8.844336 31 C 8.176439 11.657238 14.625899 8.403759 10.092678 32 H 2.792565 2.406217 6.044672 3.293906 4.038596 33 H 3.253344 3.868233 7.398988 2.520278 2.072735 34 H 3.180020 2.291221 6.433108 3.337617 2.055085 35 H 4.377388 4.998418 6.936513 2.492932 5.170397 36 H 4.823349 4.006348 5.443761 3.067000 5.113608 37 H 3.908471 4.700924 7.049415 3.819857 5.900684 38 H 5.137417 4.527602 6.320609 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905696 40 H 6.925845 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424788 42 H 5.645761 2.961079 5.841408 4.859875 2.124632 43 H 2.445002 6.781913 11.049842 6.068056 6.570666 44 H 7.934103 5.977131 6.585541 4.657650 3.120195 45 H 4.433386 8.663249 12.603468 6.945413 7.931011 46 H 4.880081 7.400458 10.050730 3.912003 6.109861 47 H 6.772712 10.812576 14.442369 8.405228 9.648406 48 H 7.094059 9.852420 12.296678 6.158022 8.238418 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000064 2.252669 0.000000 9 N 7.584627 10.834721 12.916040 0.000000 10 C 3.194214 2.957285 4.400518 10.307658 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547414 2.418461 3.593634 10.365643 1.543370 13 C 4.628598 3.288605 4.147157 11.729989 1.526363 14 C 2.979500 5.373905 6.881708 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524482 16 C 5.496480 4.074241 4.236196 12.846172 2.558862 17 C 5.429854 3.619112 4.531080 12.087808 2.539147 18 C 1.374995 6.038772 7.785624 6.845786 4.380058 19 C 6.819452 4.964591 4.700315 14.132042 3.846636 20 C 6.765007 4.586848 4.969382 13.434568 3.828263 21 C 6.053855 2.197193 1.319030 12.396284 3.519276 22 C 2.308005 6.442325 7.885296 7.758006 4.737196 23 C 7.341411 5.155266 5.028912 14.374555 4.311337 24 C 2.445362 6.791894 8.700632 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976970 4.057462 26 C 3.731035 7.945957 9.762482 4.820352 6.766369 27 C 2.813729 6.650232 8.743878 4.823101 5.550242 28 C 4.860384 8.826938 10.732099 3.501497 7.862268 29 C 4.194768 7.676729 9.811397 3.503990 6.839525 30 C 5.050895 8.710848 10.759204 2.586587 7.899105 31 C 6.443942 9.855459 11.928240 1.159075 9.216252 32 H 3.318408 4.922221 5.907714 10.900656 2.133958 33 H 2.977137 2.711327 4.198532 9.386434 2.147920 34 H 3.942481 3.294437 3.912066 10.968120 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447978 6.769329 10.941955 2.747256 37 H 3.226806 6.382291 7.832656 10.061090 3.485010 38 H 3.768415 2.024625 4.126309 9.647562 1.926691 39 H 5.185099 3.571819 4.909204 11.367042 2.702149 40 H 7.561206 5.763775 5.176218 14.983010 4.705574 41 H 7.497358 5.199546 5.614895 13.827614 4.698394 42 H 6.355837 3.221359 2.146397 12.959777 3.911458 43 H 3.346880 7.271240 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218622 4.891956 45 H 4.091830 8.317131 9.969849 5.620910 7.052490 46 H 2.428332 5.933457 8.088061 5.642346 4.775027 47 H 5.825007 9.759132 11.597088 3.479686 8.836929 48 H 4.821951 7.846630 10.046459 3.484270 7.171961 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704769 4.808444 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429978 5.995704 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501149 6.979111 5.285142 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144777 6.621387 8.269688 6.568711 4.715926 27 C 5.179959 5.774627 6.983537 5.293224 4.100222 28 C 7.328224 7.754273 9.364839 7.626028 5.958056 29 C 6.537152 7.042567 8.246558 6.554558 5.481920 30 C 7.501973 7.943373 9.359980 7.624931 6.283419 31 C 8.873260 9.269094 10.655304 8.922734 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714523 1.085801 2.893619 4.194910 2.997308 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688819 3.745829 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669547 6.460482 41 H 5.578554 5.723180 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749425 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779738 8.538663 6.892031 4.845437 46 H 4.519082 5.192204 6.137590 4.513461 3.686331 47 H 8.268458 8.647568 10.346990 8.606370 6.854278 48 H 6.995147 7.489945 8.494189 6.867052 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190236 6.804915 4.131265 4.812837 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870665 7.705522 1.466535 9.215927 9.074608 25 C 4.521425 4.155539 7.319576 5.120152 4.788861 26 C 9.080991 9.059639 2.503940 10.442281 10.426596 27 C 8.057468 7.472850 2.471646 9.349188 8.840935 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370707 8.632018 3.747967 10.643847 9.987399 30 C 10.402834 9.856777 4.259227 11.716545 11.226896 31 C 11.743533 11.068672 5.686718 13.041333 12.426946 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455208 3.594598 5.440141 5.706280 34 H 2.947667 4.204132 4.614107 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415807 2.923454 5.315200 4.191090 3.782415 37 H 4.580927 4.559248 4.307631 5.533357 5.510790 38 H 3.956536 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694769 7.032601 4.001135 5.209390 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390812 4.671947 8.060213 5.861203 5.188250 45 H 9.207633 9.455105 2.734137 10.574121 10.798561 46 H 7.291321 6.512895 2.653293 8.536372 7.867824 47 H 11.198417 11.070648 4.643284 12.560336 12.448111 48 H 9.705419 8.710573 4.612886 10.921149 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764661 8.792500 0.000000 24 C 7.847664 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216023 8.073966 0.000000 26 C 8.889418 3.026678 11.028800 1.398222 9.189536 27 C 8.047339 3.762481 9.668262 1.398191 7.930187 28 C 9.956599 4.405712 12.120125 2.416767 10.051005 29 C 9.210150 4.942932 10.891590 2.416757 8.909790 30 C 10.106878 5.207367 12.063349 2.792942 9.928093 31 C 11.354459 6.611674 13.326131 4.220453 11.030712 32 H 4.771386 4.225302 4.816041 5.677279 5.910959 33 H 3.243600 3.768910 6.091358 4.607995 3.877968 34 H 2.645235 4.380473 5.192241 5.889980 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978646 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743990 5.581987 5.059070 5.562390 3.225334 39 H 4.678734 7.179792 3.365265 7.308237 4.239178 40 H 4.578298 8.487908 2.155553 9.943329 5.812655 41 H 5.648271 9.350619 2.135559 9.735985 5.304312 42 H 1.077201 6.800826 4.889287 8.190636 3.140515 43 H 7.491639 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493812 5.744408 8.685456 1.076893 45 H 9.011168 2.731423 11.279799 2.155349 9.531901 46 H 7.442415 4.017647 8.758575 2.137561 7.220043 47 H 10.805600 5.067549 13.111051 3.397111 10.958425 48 H 9.558873 5.880370 11.036015 3.397147 9.038888 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060307 7.484088 8.363947 33 H 5.678149 4.916046 6.773062 6.146176 6.979725 34 H 6.899063 6.377875 8.126458 7.687796 8.479610 35 H 6.150587 4.565749 7.074607 5.743884 6.905390 36 H 7.639321 6.260889 8.677015 7.486561 8.615075 37 H 6.509501 5.482712 7.585327 6.720877 7.682264 38 H 6.873410 5.226633 7.725622 6.299140 7.480119 39 H 8.690663 6.897225 9.565420 7.963966 9.247127 40 H 11.112746 10.182997 12.338481 11.505089 12.523714 41 H 11.112524 9.370710 12.031881 10.437430 11.729574 42 H 9.166606 8.548607 10.314501 9.767911 10.593181 43 H 2.920528 4.305737 4.253357 5.305675 5.289062 44 H 9.803745 8.399810 10.562410 9.268858 10.321113 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294469 3.328525 0.000000 34 H 9.846662 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215750 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980772 2.482551 4.885743 4.825137 1.768737 38 H 8.647598 4.021465 2.527253 3.475706 3.438399 39 H 10.390676 4.256085 4.486578 4.652261 3.442163 40 H 13.875090 4.513952 6.118342 4.702633 6.487318 41 H 12.865167 5.744480 6.555639 6.209520 5.500865 42 H 11.887843 4.687310 3.638432 2.544112 6.700400 43 H 6.623420 5.160313 4.587255 5.141619 5.891204 44 H 11.334405 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867577 6.891176 6.631548 46 H 4.589354 5.530702 4.446632 5.899228 3.688211 47 H 2.664816 8.941154 7.651604 8.952889 8.098480 48 H 2.666825 8.004644 6.646417 8.236655 5.947159 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023014 4.583692 2.405780 0.000000 40 H 5.021526 6.209496 5.975441 4.938088 0.000000 41 H 4.422091 6.188662 4.731792 2.497905 4.283760 42 H 6.214795 6.991693 4.554505 5.339769 4.212591 43 H 6.831469 5.670339 6.556946 8.231802 9.323962 44 H 7.098663 8.263757 3.744279 4.600375 6.581955 45 H 7.972309 6.748446 7.384618 9.197653 11.157184 46 H 5.406833 4.840975 4.341410 5.882833 9.420591 47 H 9.670489 8.509712 8.744787 10.619192 13.242988 48 H 7.709252 7.107697 6.403284 7.938104 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389268 7.447216 0.000000 44 H 5.505680 4.152652 9.280194 0.000000 45 H 11.556807 9.167442 2.264009 10.224160 0.000000 46 H 8.351948 8.005068 4.767168 7.662334 4.279379 47 H 13.080872 11.118344 4.706557 11.477685 2.452030 48 H 10.373801 10.204455 6.322578 9.286191 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333065622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934706068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003403 -0.000001926 2 9 0.000000100 -0.000003724 -0.000001522 3 9 0.000000418 -0.000000409 -0.000001902 4 8 -0.000000019 0.000001425 0.000000476 5 7 -0.000000926 -0.000001938 0.000002906 6 7 0.000000284 0.000000206 -0.000001140 7 7 -0.000000878 -0.000000247 0.000003717 8 7 -0.000001304 -0.000002558 0.000004686 9 7 -0.000000219 0.000005508 0.000002229 10 6 0.000000010 -0.000000377 -0.000000262 11 6 0.000000437 -0.000000698 -0.000002121 12 6 -0.000000448 -0.000001972 0.000001110 13 6 0.000000107 -0.000000406 -0.000000638 14 6 0.000000943 0.000001039 -0.000003416 15 6 0.000000499 -0.000001042 -0.000001833 16 6 0.000000196 -0.000002039 -0.000001365 17 6 0.000000265 0.000001299 -0.000000493 18 6 0.000000083 -0.000000567 -0.000000976 19 6 0.000000315 -0.000002101 -0.000001707 20 6 0.000000321 0.000001320 -0.000000956 21 6 -0.000001065 -0.000003111 0.000003154 22 6 0.000000123 -0.000002526 -0.000001236 23 6 0.000000380 -0.000000408 -0.000001405 24 6 0.000000126 0.000000724 -0.000000255 25 6 -0.000001415 -0.000000576 0.000004913 26 6 0.000000106 0.000000093 -0.000000096 27 6 0.000000124 0.000002638 0.000000211 28 6 -0.000000028 0.000001327 0.000000465 29 6 0.000000102 0.000003867 0.000000928 30 6 -0.000000061 0.000003207 0.000001032 31 6 -0.000000057 0.000004514 0.000001658 32 1 0.000000582 -0.000001982 -0.000002808 33 1 -0.000000531 -0.000001663 0.000001662 34 1 -0.000000371 -0.000003375 0.000000513 35 1 0.000000872 0.000002307 -0.000002748 36 1 0.000001046 0.000001339 -0.000003692 37 1 0.000001266 0.000000745 -0.000004749 38 1 -0.000000335 0.000001513 0.000001778 39 1 0.000000220 0.000002617 -0.000000105 40 1 0.000000313 -0.000003435 -0.000002163 41 1 0.000000381 0.000002628 -0.000000805 42 1 -0.000000961 -0.000004549 0.000002523 43 1 0.000000067 -0.000003445 -0.000001172 44 1 -0.000001484 0.000000357 0.000005946 45 1 0.000000026 -0.000001380 -0.000000513 46 1 0.000000183 0.000003108 0.000000181 47 1 -0.000000106 0.000000813 0.000000601 48 1 0.000000053 0.000005337 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 4.55D-13 DEPred=-3.69D-11 R=-1.23D-02 Trust test=-1.23D-02 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.06290428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75933 0.24067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93199 0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 0.00000 -0.00000 0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 0.00000 2.08953 A81 2.09154 0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00542 0.00000 -0.00000 0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 0.00000 0.00000 -0.00000 0.00000 -2.86811 D6 -0.79136 -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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.887503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597311 2.605475 2 9 0 -3.552196 -0.914098 1.745980 3 9 0 -6.931268 -0.946170 -1.482601 4 8 0 -0.781812 0.289184 -1.229419 5 7 0 -2.155339 1.985557 0.792044 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943824 2.720323 -0.320324 8 7 0 -3.759627 3.467970 0.783488 9 7 0 8.629810 0.828540 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269905 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487940 -0.938986 15 6 0 0.484341 -1.383566 0.891250 16 6 0 -3.928509 -0.752156 0.455803 17 6 0 -3.410410 -0.241538 -1.794937 18 6 0 2.646542 -0.947028 1.074615 19 6 0 -5.262376 -0.941264 0.156304 20 6 0 -4.740096 -0.422354 -2.148883 21 6 0 -3.247949 2.435161 1.424839 22 6 0 2.385732 -1.203353 2.393208 23 6 0 -5.644070 -0.769091 -1.162314 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930792 3.596652 -0.276133 26 6 0 5.115885 -0.571062 1.249856 27 6 0 4.003003 -0.208025 -0.854872 28 6 0 6.321954 -0.210242 0.681429 29 6 0 5.204980 0.153622 -1.433416 30 6 0 6.373615 0.155421 -0.667381 31 6 0 7.618531 0.527012 -1.258900 32 1 0 -1.530335 -1.997879 1.019774 33 1 0 -0.309795 1.097458 1.110601 34 1 0 -1.677509 0.381425 1.984442 35 1 0 -0.088051 -2.064626 -1.668717 36 1 0 -1.750473 -2.615715 -1.401894 37 1 0 -0.402006 -3.464946 -0.634809 38 1 0 -1.000101 1.231876 -1.316828 39 1 0 -2.680048 0.024188 -2.544446 40 1 0 -5.973702 -1.208773 0.922016 41 1 0 -5.077578 -0.298331 -3.166830 42 1 0 -3.619632 1.987732 2.331492 43 1 0 3.059520 -1.180694 3.232074 44 1 0 -3.048009 4.353605 -1.033089 45 1 0 5.093733 -0.861390 2.290932 46 1 0 3.092497 -0.211905 -1.435501 47 1 0 7.227137 -0.212456 1.271168 48 1 0 5.247056 0.436288 -2.475382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946619 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828744 7 N 5.862477 4.479452 6.298306 2.843793 1.349808 8 N 7.011566 4.491318 5.888895 4.798318 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138263 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913314 4.311660 5.633646 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344469 4.101569 2.349372 4.125495 4.596527 21 C 5.788277 3.378347 5.783895 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055695 5.099753 6.617454 25 C 6.978943 4.982163 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455205 7.721178 27 C 4.959419 8.021471 10.977121 4.825139 6.741610 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377458 12.186078 5.991801 7.904616 30 C 6.752638 10.270828 13.375275 7.178713 8.844341 31 C 8.176439 11.657240 14.625901 8.403761 10.092684 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253342 3.868233 7.398988 2.520279 2.072735 34 H 3.180019 2.291221 6.433108 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819857 5.900684 38 H 5.137415 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905696 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645760 2.961079 5.841405 4.859875 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934101 5.977133 6.585543 4.657650 3.120195 45 H 4.433385 8.663246 12.603467 6.945411 7.931003 46 H 4.880082 7.400462 10.050733 3.912012 6.109876 47 H 6.772712 10.812575 14.442369 8.405227 9.648402 48 H 7.094059 9.852425 12.296682 6.158028 8.238432 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834727 12.916048 0.000000 10 C 3.194214 2.957285 4.400518 10.307660 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547416 2.418461 3.593634 10.365647 1.543370 13 C 4.628599 3.288606 4.147157 11.729991 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846174 2.558862 17 C 5.429855 3.619113 4.531078 12.087811 2.539147 18 C 1.374995 6.038773 7.785625 6.845786 4.380058 19 C 6.819452 4.964593 4.700315 14.132044 3.846636 20 C 6.765008 4.586849 4.969380 13.434571 3.828263 21 C 6.053857 2.197193 1.319030 12.396290 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028911 14.374557 4.311337 24 C 2.445362 6.791896 8.700635 5.379526 5.486832 25 C 6.483742 1.320611 1.351415 11.976977 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650242 8.743889 4.823101 5.550246 28 C 4.860384 8.826936 10.732098 3.501497 7.862268 29 C 4.194768 7.676739 9.811409 3.503990 6.839529 30 C 5.050895 8.710853 10.759210 2.586587 7.899108 31 C 6.443942 9.855464 11.928247 1.159075 9.216254 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977139 2.711326 4.198532 9.386439 2.147920 34 H 3.942482 3.294437 3.912066 10.968124 2.193712 35 H 2.716928 5.306391 7.078375 9.185660 2.804509 36 H 4.009529 5.447979 6.769328 10.941954 2.747256 37 H 3.226805 6.382292 7.832656 10.061087 3.485010 38 H 3.768415 2.024625 4.126309 9.647566 1.926691 39 H 5.185100 3.571819 4.909202 11.367045 2.702149 40 H 7.561207 5.763777 5.176219 14.983012 4.705574 41 H 7.497358 5.199546 5.614893 13.827616 4.698394 42 H 6.355839 3.221359 2.146397 12.959784 3.911457 43 H 3.346880 7.271238 8.608508 7.731108 5.745602 44 H 7.216752 2.096394 2.142592 12.218629 4.891956 45 H 4.091831 8.317123 9.969841 5.620910 7.052488 46 H 2.428332 5.933474 8.088077 5.642346 4.775034 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846645 10.046475 3.484270 7.171967 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366319 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501151 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568713 4.715926 27 C 5.179958 5.774635 6.983541 5.293221 4.100222 28 C 7.328225 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042574 8.246561 6.554555 5.481920 30 C 7.501973 7.943376 9.359981 7.624930 6.283419 31 C 8.873260 9.269098 10.655306 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893619 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688820 3.745829 3.730913 39 H 3.703448 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749423 6.231312 5.502958 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006833 45 H 6.334591 6.779733 8.538661 6.892035 4.845438 46 H 4.519082 5.192216 6.137596 4.513455 3.686331 47 H 8.268458 8.647565 10.346989 8.606373 6.854278 48 H 6.995147 7.489955 8.494194 6.867048 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380095 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190235 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319577 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057471 7.472853 2.471646 9.349191 8.840938 28 C 10.267257 10.042523 3.769099 11.619245 11.420359 29 C 9.370710 8.632021 3.747967 10.643850 9.987402 30 C 10.402836 9.856779 4.259227 11.716546 11.226898 31 C 11.743535 11.068674 5.686718 13.041335 12.426948 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600561 4.956727 36 H 3.415806 2.923454 5.315200 4.191089 3.782415 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874898 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694767 7.032603 4.001133 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390813 4.671947 8.060213 5.861204 5.188250 45 H 9.207631 9.455103 2.734137 10.574120 10.798560 46 H 7.291326 6.512900 2.653294 8.536376 7.867828 47 H 11.198417 11.070648 4.643284 12.560335 12.448111 48 H 9.705423 8.710578 4.612886 10.921153 10.029311 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847667 2.534264 9.728022 0.000000 25 C 2.083976 7.644008 5.216024 8.073968 0.000000 26 C 8.889416 3.026677 11.028800 1.398222 9.189532 27 C 8.047349 3.762481 9.668265 1.398191 7.930197 28 C 9.956599 4.405712 12.120125 2.416767 10.051004 29 C 9.210161 4.942933 10.891593 2.416757 8.909801 30 C 10.106884 5.207367 12.063351 2.792942 9.928098 31 C 11.354466 6.611674 13.326133 4.220453 11.030719 32 H 4.771385 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607997 3.877967 34 H 2.645235 4.380473 5.192241 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696294 5.918204 5.337360 7.509299 38 H 3.743989 5.581986 5.059071 5.562391 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239177 40 H 4.578298 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800826 4.889284 8.190639 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493811 5.744410 8.685458 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531892 46 H 7.442430 4.017648 8.758579 2.137561 7.220059 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558888 5.880371 11.036019 3.397147 9.038905 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916055 6.773061 6.146185 6.979729 34 H 6.899062 6.377882 8.126458 7.687802 8.479613 35 H 6.150590 4.565746 7.074609 5.743881 6.905389 36 H 7.639323 6.260886 8.677016 7.486558 8.615074 37 H 6.509504 5.482706 7.585329 6.720871 7.682262 38 H 6.873408 5.226640 7.725621 6.299147 7.480121 39 H 8.690663 6.897228 9.565420 7.963970 9.247129 40 H 11.112745 10.183000 12.338481 11.505091 12.523715 41 H 11.112524 9.370713 12.031882 10.437433 11.729576 42 H 9.166604 8.548616 10.314501 9.767921 10.593186 43 H 2.920527 4.305737 4.253357 5.305676 5.289062 44 H 9.803741 8.399821 10.562408 9.268870 10.321118 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328525 0.000000 34 H 9.846666 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825137 1.768737 38 H 8.647601 4.021465 2.527252 3.475706 3.438399 39 H 10.390678 4.256086 4.486578 4.652261 3.442164 40 H 13.875091 4.513952 6.118342 4.702632 6.487317 41 H 12.865169 5.744480 6.555639 6.209520 5.500865 42 H 11.887849 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891205 44 H 11.334412 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867570 6.891171 6.631552 46 H 4.589354 5.530701 4.446646 5.899238 3.688204 47 H 2.664816 8.941155 7.651601 8.952887 8.098483 48 H 2.666825 8.004643 6.646429 8.236664 5.947154 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209494 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831470 5.670340 6.556944 8.231802 9.323961 44 H 7.098664 8.263757 3.744279 4.600374 6.581958 45 H 7.972313 6.748452 7.384613 9.197652 11.157183 46 H 5.406828 4.840964 4.341422 5.882837 9.420595 47 H 9.670491 8.509716 8.744784 10.619191 13.242987 48 H 7.709248 7.107688 6.403294 7.938109 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447217 0.000000 44 H 5.505680 4.152652 9.280193 0.000000 45 H 11.556806 9.167435 2.264007 10.224150 0.000000 46 H 8.351952 8.005081 4.767169 7.662351 4.279379 47 H 13.080872 11.118342 4.706556 11.477679 2.452030 48 H 10.373805 10.204469 6.322579 9.286209 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331939434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933579887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2385 759. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000003393 -0.000002041 2 9 0.000000115 -0.000003729 -0.000001477 3 9 0.000000456 -0.000000404 -0.000001880 4 8 -0.000000026 0.000001462 0.000000478 5 7 -0.000000818 -0.000001862 0.000002673 6 7 0.000000277 0.000000210 -0.000001172 7 7 -0.000001014 -0.000000250 0.000003790 8 7 -0.000001394 -0.000002415 0.000004649 9 7 -0.000000125 0.000005544 0.000002188 10 6 0.000000047 -0.000000353 -0.000000272 11 6 0.000000504 -0.000000689 -0.000002110 12 6 -0.000000439 -0.000001936 0.000001154 13 6 0.000000159 -0.000000383 -0.000000727 14 6 0.000000948 0.000001036 -0.000003416 15 6 0.000000332 -0.000001086 -0.000001735 16 6 0.000000192 -0.000002044 -0.000001299 17 6 0.000000223 0.000001292 -0.000000543 18 6 0.000000228 -0.000000562 -0.000000866 19 6 0.000000262 -0.000002108 -0.000001708 20 6 0.000000342 0.000001315 -0.000000918 21 6 -0.000001044 -0.000003210 0.000003262 22 6 0.000000135 -0.000002510 -0.000001273 23 6 0.000000354 -0.000000390 -0.000001519 24 6 0.000000134 0.000000719 -0.000000249 25 6 -0.000001238 -0.000000698 0.000004873 26 6 0.000000077 0.000000080 -0.000000128 27 6 0.000000150 0.000002650 0.000000243 28 6 -0.000000029 0.000001327 0.000000410 29 6 0.000000147 0.000003888 0.000000956 30 6 0.000000022 0.000003235 0.000001004 31 6 -0.000000298 0.000004434 0.000001764 32 1 0.000000574 -0.000001979 -0.000002806 33 1 -0.000000555 -0.000001677 0.000001663 34 1 -0.000000379 -0.000003389 0.000000522 35 1 0.000000870 0.000002308 -0.000002752 36 1 0.000001043 0.000001339 -0.000003695 37 1 0.000001265 0.000000747 -0.000004749 38 1 -0.000000341 0.000001474 0.000001788 39 1 0.000000205 0.000002604 -0.000000076 40 1 0.000000296 -0.000003436 -0.000002147 41 1 0.000000392 0.000002620 -0.000000774 42 1 -0.000001003 -0.000004570 0.000002594 43 1 0.000000055 -0.000003440 -0.000001195 44 1 -0.000001501 0.000000360 0.000005953 45 1 0.000000030 -0.000001402 -0.000000534 46 1 0.000000171 0.000003128 0.000000177 47 1 -0.000000119 0.000000792 0.000000589 48 1 0.000000044 0.000005354 0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000022 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -8.64D-12 DEPred=-2.89D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.04393526D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86691 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 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0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86812 D6 -0.79136 0.00000 0.00000 -0.00000 -0.00000 -0.79136 D7 1.33324 0.00000 0.00000 -0.00000 -0.00000 1.33324 D8 3.02527 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.809696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597321 2.605477 2 9 0 -3.552195 -0.914084 1.745984 3 9 0 -6.931270 -0.946168 -1.482593 4 8 0 -0.781811 0.289173 -1.229425 5 7 0 -2.155330 1.985559 0.792033 6 7 0 1.555547 -1.055263 0.244780 7 7 0 -1.943819 2.720316 -0.320341 8 7 0 -3.759614 3.467976 0.783475 9 7 0 8.629801 0.828565 -1.738320 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269908 12 6 0 -1.356865 0.807936 1.038790 13 6 0 -2.968061 -0.400397 -0.484619 14 6 0 -0.773306 -2.487949 -0.938979 15 6 0 0.484340 -1.383571 0.891253 16 6 0 -3.928509 -0.752149 0.455807 17 6 0 -3.410410 -0.241549 -1.794937 18 6 0 2.646540 -0.947033 1.074618 19 6 0 -5.262377 -0.941256 0.156310 20 6 0 -4.740097 -0.422363 -2.148881 21 6 0 -3.247936 2.435169 1.424831 22 6 0 2.385732 -1.203360 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940032 -0.573322 0.493289 25 6 0 -2.930784 3.596650 -0.276150 26 6 0 5.115888 -0.571094 1.249850 27 6 0 4.002993 -0.207989 -0.854860 28 6 0 6.321955 -0.210267 0.681423 29 6 0 5.204968 0.153666 -1.433402 30 6 0 6.373608 0.155433 -0.667377 31 6 0 7.618523 0.527031 -1.258895 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309788 1.097456 1.110590 34 1 0 -1.677502 0.381431 1.984437 35 1 0 -0.088052 -2.064640 -1.668711 36 1 0 -1.750476 -2.615724 -1.401888 37 1 0 -0.402012 -3.464955 -0.634797 38 1 0 -1.000100 1.231864 -1.316840 39 1 0 -2.680048 0.024171 -2.544449 40 1 0 -5.973703 -1.208757 0.922025 41 1 0 -5.077580 -0.298346 -3.166828 42 1 0 -3.619616 1.987748 2.331489 43 1 0 3.059520 -1.180700 3.232076 44 1 0 -3.048002 4.353597 -1.033110 45 1 0 5.093741 -0.861454 2.290917 46 1 0 3.092482 -0.211845 -1.435482 47 1 0 7.227143 -0.212506 1.271154 48 1 0 5.247038 0.436360 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946627 3.356960 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828736 7 N 5.862486 4.479446 6.298302 2.843792 1.349808 8 N 7.011573 4.491314 5.888899 4.798319 2.184344 9 N 9.333277 12.789770 15.664035 9.440782 11.138239 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550784 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371274 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235073 9.913313 4.311660 5.633641 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378345 5.783900 4.210956 1.340288 22 C 1.712068 5.980097 10.094282 5.038300 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603869 11.055693 5.099750 6.617444 25 C 6.978951 4.982158 6.172243 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455209 7.721184 27 C 4.959418 8.021460 10.977115 4.825124 6.741576 28 C 6.071266 9.956279 13.448885 7.373214 8.757754 29 C 6.274979 9.377446 12.186071 5.991786 7.904580 30 C 6.752637 10.270820 13.375272 7.178706 8.844322 31 C 8.176438 11.657231 14.625896 8.403753 10.092662 32 H 2.792564 2.406219 6.044670 3.293906 4.038596 33 H 3.253352 3.868233 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433109 3.337616 2.055085 35 H 4.377385 4.998420 6.936517 2.492932 5.170398 36 H 4.823348 4.006353 5.443764 3.066998 5.113609 37 H 3.908466 4.700927 7.049416 3.819857 5.900684 38 H 5.137424 4.527601 6.320607 0.971575 2.519912 39 H 6.387576 4.477586 4.487982 2.324396 3.905699 40 H 6.925845 2.574771 2.601552 5.816208 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645764 2.961080 5.841415 4.859877 2.124633 43 H 2.445002 6.781911 11.049841 6.068059 6.570667 44 H 7.934110 5.977127 6.585539 4.657650 3.120195 45 H 4.433386 8.663252 12.603470 6.945421 7.931026 46 H 4.880080 7.400445 10.050724 3.911985 6.109823 47 H 6.772713 10.812576 14.442370 8.405233 9.648412 48 H 7.094058 9.852408 12.296673 6.158007 8.238382 6 7 8 9 10 6 N 0.000000 7 N 5.178796 0.000000 8 N 7.000059 2.252669 0.000000 9 N 7.584627 10.834704 12.916019 0.000000 10 C 3.194211 2.957284 4.400519 10.307651 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547408 2.418460 3.593634 10.365628 1.543370 13 C 4.628596 3.288603 4.147159 11.729984 1.526363 14 C 2.979501 5.373904 6.881710 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074238 4.236195 12.846166 2.558862 17 C 5.429853 3.619111 4.531084 12.087805 2.539147 18 C 1.374995 6.038771 7.785620 6.845785 4.380057 19 C 6.819450 4.964588 4.700315 14.132037 3.846636 20 C 6.765006 4.586847 4.969386 13.434566 3.828263 21 C 6.053849 2.197193 1.319030 12.396263 3.519277 22 C 2.308005 6.442329 7.885297 7.758006 4.737197 23 C 7.341410 5.155263 5.028915 14.374551 4.311337 24 C 2.445362 6.791889 8.700624 5.379526 5.486828 25 C 6.483735 1.320611 1.351415 11.976951 4.057462 26 C 3.731034 7.945964 9.762486 4.820351 6.766370 27 C 2.813730 6.650206 8.743850 4.823100 5.550232 28 C 4.860383 8.826940 10.732098 3.501497 7.862267 29 C 4.194769 7.676702 9.811368 3.503989 6.839516 30 C 5.050894 8.710835 10.759187 2.586587 7.899100 31 C 6.443941 9.855444 11.928220 1.159075 9.216245 32 H 3.318408 4.922220 5.907713 10.900657 2.133958 33 H 2.977130 2.711327 4.198532 9.386418 2.147920 34 H 3.942474 3.294436 3.912066 10.968105 2.193712 35 H 2.716929 5.306391 7.078378 9.185664 2.804510 36 H 4.009531 5.447976 6.769331 10.941958 2.747256 37 H 3.226810 6.382290 7.832657 10.061099 3.485011 38 H 3.768414 2.024624 4.126310 9.647553 1.926691 39 H 5.185098 3.571819 4.909210 11.367039 2.702149 40 H 7.561205 5.763771 5.176217 14.983005 4.705574 41 H 7.497357 5.199545 5.614901 13.827612 4.698394 42 H 6.355831 3.221359 2.146397 12.959756 3.911460 43 H 3.346880 7.271244 8.608509 7.731107 5.745604 44 H 7.216747 2.096394 2.142592 12.218602 4.891955 45 H 4.091828 8.317151 9.969867 5.620910 7.052496 46 H 2.428334 5.933417 8.088021 5.642346 4.775012 47 H 5.825006 9.759142 11.597095 3.479686 8.836931 48 H 4.821952 7.846591 10.046417 3.484270 7.171948 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371321 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808445 2.431124 4.633135 6.120545 21 C 4.792446 2.524494 3.429980 5.995706 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501142 6.979109 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568707 4.715925 27 C 5.179959 5.774607 6.983530 5.293234 4.100222 28 C 7.328223 7.754271 9.364839 7.626026 5.958056 29 C 6.537153 7.042546 8.246550 6.554567 5.481920 30 C 7.501972 7.943361 9.359975 7.624934 6.283418 31 C 8.873259 9.269080 10.655299 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688817 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460482 41 H 5.578552 5.723181 3.413903 5.318313 6.969984 42 H 4.941077 2.860607 3.749429 6.231316 5.502956 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786198 7.210400 7.006833 45 H 6.334589 6.779749 8.538667 6.892021 4.845436 46 H 4.519083 5.192173 6.137579 4.513478 3.686332 47 H 8.268457 8.647571 10.346992 8.606365 6.854277 48 H 6.995147 7.489917 8.494179 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739339 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400174 4.190241 6.804910 4.131267 4.812843 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215924 9.074608 25 C 4.521423 4.155541 7.319574 5.120150 4.788862 26 C 9.080991 9.059640 2.503940 10.442281 10.426598 27 C 8.057461 7.472845 2.471646 9.349183 8.840931 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370700 8.632013 3.747967 10.643841 9.987394 30 C 10.402829 9.856774 4.259227 11.716541 11.226894 31 C 11.743528 11.068668 5.686718 13.041329 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594594 5.440141 5.706281 34 H 2.947668 4.204134 4.614101 4.235903 5.206716 35 H 4.580974 3.791789 4.031487 5.600566 4.956729 36 H 3.415811 2.923453 5.315200 4.191094 3.782415 37 H 4.580929 4.559247 4.307633 5.533358 5.510789 38 H 3.956534 2.865155 4.874900 5.005959 4.173289 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334762 4.694776 7.032594 4.001141 5.209398 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671947 8.060211 5.861199 5.188249 45 H 9.207637 9.455108 2.734137 10.574124 10.798564 46 H 7.291310 6.512887 2.653293 8.536364 7.867818 47 H 11.198418 11.070650 4.643284 12.560337 12.448113 48 H 9.705409 8.710565 4.612886 10.921141 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764665 8.792499 0.000000 24 C 7.847655 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216023 8.073959 0.000000 26 C 8.889420 3.026679 11.028801 1.398222 9.189542 27 C 8.047313 3.762480 9.668258 1.398191 7.930160 28 C 9.956597 4.405712 12.120125 2.416766 10.051007 29 C 9.210122 4.942931 10.891586 2.416757 8.909761 30 C 10.106862 5.207367 12.063347 2.792941 9.928078 31 C 11.354440 6.611673 13.326128 4.220452 11.030695 32 H 4.771386 4.225302 4.816039 5.677280 5.910958 33 H 3.243600 3.768912 6.091358 4.607986 3.877968 34 H 2.645235 4.380471 5.192242 5.889972 4.125361 35 H 6.308974 4.833281 5.727500 4.808715 6.486182 36 H 5.978649 5.788415 4.315964 6.336007 6.422927 37 H 6.866791 4.696291 5.918205 5.337365 7.509299 38 H 3.743991 5.581993 5.059068 5.562389 3.225335 39 H 4.678739 7.179794 3.365265 7.308237 4.239181 40 H 4.578299 8.487907 2.155553 9.943327 5.812651 41 H 5.648278 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800823 4.889294 8.190625 3.140515 43 H 7.491639 1.076197 9.758716 2.940266 8.427008 44 H 3.124390 8.493816 5.744406 8.685451 1.076893 45 H 9.011183 2.731424 11.279802 2.155349 9.531921 46 H 7.442377 4.017646 8.758568 2.137561 7.220001 47 H 10.805605 5.067550 13.111053 3.397110 10.958435 48 H 9.558835 5.880369 11.036009 3.397147 9.038846 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678152 4.916020 6.773060 6.146151 6.979710 34 H 6.899063 6.377855 8.126455 7.687776 8.479597 35 H 6.150583 4.565759 7.074604 5.743893 6.905392 36 H 7.639318 6.260897 8.677013 7.486569 8.615077 37 H 6.509496 5.482729 7.585325 6.720893 7.682272 38 H 6.873417 5.226618 7.725626 6.299125 7.480113 39 H 8.690666 6.897220 9.565421 7.963961 9.247125 40 H 11.112746 10.182991 12.338480 11.505083 12.523710 41 H 11.112526 9.370707 12.031883 10.437427 11.729573 42 H 9.166605 8.548581 10.314496 9.767884 10.593163 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803754 8.399783 10.562414 9.268828 10.321099 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294454 3.328526 0.000000 34 H 9.846648 2.571640 1.773962 0.000000 35 H 8.141007 3.051660 4.215748 4.674944 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980781 2.482550 4.885742 4.825137 1.768737 38 H 8.647590 4.021465 2.527254 3.475707 3.438399 39 H 10.390673 4.256083 4.486579 4.652262 3.442164 40 H 13.875085 4.513952 6.118342 4.702634 6.487321 41 H 12.865166 5.744477 6.555640 6.209522 5.500867 42 H 11.887823 4.687311 3.638431 2.544112 6.700403 43 H 6.623419 5.160313 4.587258 5.141617 5.891202 44 H 11.334388 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867591 6.891185 6.631538 46 H 4.589354 5.530704 4.446593 5.899200 3.688229 47 H 2.664815 8.941153 7.651608 8.952890 8.098474 48 H 2.666825 8.004645 6.646383 8.236630 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023011 4.583690 2.405780 0.000000 40 H 5.021531 6.209498 5.975439 4.938088 0.000000 41 H 4.422089 6.188661 4.731791 2.497905 4.283760 42 H 6.214800 6.991695 4.554506 5.339775 4.212596 43 H 6.831469 5.670337 6.556952 8.231804 9.323960 44 H 7.098662 8.263757 3.744278 4.600377 6.581950 45 H 7.972301 6.748431 7.384632 9.197658 11.157187 46 H 5.406847 4.841002 4.341383 5.882824 9.420583 47 H 9.670483 8.509705 8.744796 10.619194 13.242989 48 H 7.709264 7.107721 6.403260 7.938096 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130529 0.000000 43 H 10.389269 7.447213 0.000000 44 H 5.505681 4.152652 9.280198 0.000000 45 H 11.556810 9.167453 2.264013 10.224182 0.000000 46 H 8.351943 8.005032 4.767165 7.662292 4.279378 47 H 13.080874 11.118346 4.706559 11.477698 2.452030 48 H 10.373796 10.204419 6.322575 9.286147 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335544109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937184558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2399 755. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003321 -0.000001920 2 9 0.000000118 -0.000003731 -0.000001468 3 9 0.000000425 -0.000000408 -0.000001909 4 8 -0.000000046 0.000001442 0.000000471 5 7 -0.000000811 -0.000001976 0.000002840 6 7 0.000000303 0.000000232 -0.000001058 7 7 -0.000000938 -0.000000120 0.000003788 8 7 -0.000001253 -0.000002370 0.000004661 9 7 -0.000000200 0.000005494 0.000002212 10 6 0.000000079 -0.000000369 -0.000000264 11 6 0.000000505 -0.000000708 -0.000002102 12 6 -0.000000460 -0.000001999 0.000001108 13 6 0.000000141 -0.000000403 -0.000000661 14 6 0.000000939 0.000001045 -0.000003405 15 6 0.000000461 -0.000001115 -0.000001878 16 6 0.000000245 -0.000002035 -0.000001315 17 6 0.000000198 0.000001313 -0.000000579 18 6 0.000000243 -0.000000487 -0.000000922 19 6 0.000000179 -0.000002117 -0.000001778 20 6 0.000000343 0.000001321 -0.000000940 21 6 -0.000001118 -0.000003164 0.000003106 22 6 0.000000145 -0.000002584 -0.000001388 23 6 0.000000410 -0.000000396 -0.000001415 24 6 0.000000036 0.000000710 -0.000000264 25 6 -0.000001433 -0.000000721 0.000004841 26 6 -0.000000049 0.000000092 -0.000000150 27 6 0.000000073 0.000002573 0.000000378 28 6 -0.000000090 0.000001264 0.000000687 29 6 -0.000000101 0.000003837 0.000000830 30 6 -0.000000096 0.000003177 0.000001052 31 6 0.000000225 0.000004636 0.000001536 32 1 0.000000569 -0.000001986 -0.000002791 33 1 -0.000000529 -0.000001671 0.000001659 34 1 -0.000000379 -0.000003388 0.000000557 35 1 0.000000873 0.000002315 -0.000002754 36 1 0.000001029 0.000001340 -0.000003702 37 1 0.000001264 0.000000750 -0.000004752 38 1 -0.000000309 0.000001493 0.000001796 39 1 0.000000219 0.000002614 -0.000000086 40 1 0.000000329 -0.000003443 -0.000002136 41 1 0.000000388 0.000002630 -0.000000772 42 1 -0.000000993 -0.000004602 0.000002578 43 1 0.000000056 -0.000003452 -0.000001183 44 1 -0.000001499 0.000000360 0.000005978 45 1 0.000000047 -0.000001350 -0.000000517 46 1 0.000000212 0.000003104 0.000000163 47 1 -0.000000047 0.000000835 0.000000619 48 1 0.000000080 0.000005340 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000049 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.50D-11 DEPred=-3.81D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.09319593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01342 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00398 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12856 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.367823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597288 2.605471 2 9 0 -3.552200 -0.914132 1.745970 3 9 0 -6.931262 -0.946174 -1.482621 4 8 0 -0.781814 0.289211 -1.229403 5 7 0 -2.155359 1.985554 0.792071 6 7 0 1.555555 -1.055255 0.244771 7 7 0 -1.943832 2.720339 -0.320282 8 7 0 -3.759659 3.467954 0.783513 9 7 0 8.629831 0.828482 -1.738344 10 6 0 -1.498924 -0.196707 -0.124159 11 6 0 -0.868838 -1.561517 0.269899 12 6 0 -1.356887 0.807933 1.038817 13 6 0 -2.968062 -0.400389 -0.484619 14 6 0 -0.773297 -2.487917 -0.939001 15 6 0 0.484346 -1.383555 0.891243 16 6 0 -3.928510 -0.752172 0.455794 17 6 0 -3.410408 -0.241513 -1.794935 18 6 0 2.646546 -0.947018 1.074610 19 6 0 -5.262375 -0.941285 0.156289 20 6 0 -4.740092 -0.422332 -2.148888 21 6 0 -3.247984 2.435138 1.424855 22 6 0 2.385734 -1.203335 2.393203 23 6 0 -5.644067 -0.769092 -1.162327 24 6 0 3.940042 -0.573321 0.493280 25 6 0 -2.930809 3.596659 -0.276094 26 6 0 5.115878 -0.570986 1.249871 27 6 0 4.003028 -0.208112 -0.854902 28 6 0 6.321951 -0.210181 0.681441 29 6 0 5.205008 0.153520 -1.433448 30 6 0 6.373629 0.155392 -0.667393 31 6 0 7.618550 0.526967 -1.258914 32 1 0 -1.530327 -1.997881 1.019765 33 1 0 -0.309813 1.097461 1.110631 34 1 0 -1.677529 0.381411 1.984455 35 1 0 -0.088050 -2.064591 -1.668731 36 1 0 -1.750467 -2.615694 -1.401908 37 1 0 -0.401992 -3.464924 -0.634836 38 1 0 -1.000099 1.231906 -1.316797 39 1 0 -2.680046 0.024231 -2.544439 40 1 0 -5.973701 -1.208812 0.921995 41 1 0 -5.077573 -0.298293 -3.166833 42 1 0 -3.619678 1.987691 2.331495 43 1 0 3.059521 -1.180678 3.232070 44 1 0 -3.048020 4.353623 -1.033039 45 1 0 5.093713 -0.861238 2.290968 46 1 0 3.092533 -0.212047 -1.435547 47 1 0 7.227122 -0.212335 1.271197 48 1 0 5.247097 0.436116 -2.475433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534353 4.239801 6.277421 0.000000 5 N 4.946601 3.356973 6.048017 2.974989 0.000000 6 N 2.557928 5.325661 8.661515 3.073121 4.828762 7 N 5.862453 4.479467 6.298318 2.843795 1.349808 8 N 7.011551 4.491329 5.888884 4.798311 2.184345 9 N 9.333280 12.789801 15.664049 9.440810 11.138318 10 C 3.794050 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130227 6.340580 2.383416 3.809135 12 C 3.550759 2.878363 6.364606 2.396790 1.444033 13 C 4.967942 2.362345 4.123208 2.410380 2.825447 14 C 3.952972 4.172310 6.371266 2.792284 4.991859 15 C 1.745331 4.152664 7.798575 2.983026 4.281212 16 C 5.202569 1.353659 3.579332 3.718341 3.279069 17 C 6.194438 3.607011 3.604234 2.740620 3.636974 18 C 2.535220 6.235083 9.913317 4.311657 5.633658 19 C 6.509652 2.335064 2.339067 4.848679 4.315572 20 C 7.344468 4.101569 2.349372 4.125495 4.596521 21 C 5.788265 3.378353 5.783877 4.210947 1.340287 22 C 1.712068 5.980101 10.094284 5.038286 5.775306 23 C 7.453291 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603885 11.055698 5.099757 6.617479 25 C 6.978922 4.982178 6.172250 4.057855 2.082777 26 C 4.700952 8.689042 12.358838 6.455193 7.721164 27 C 4.959422 8.021500 10.977134 4.825173 6.741692 28 C 6.071265 9.956285 13.448885 7.373207 8.757754 29 C 6.274982 9.377487 12.186091 5.991835 7.904700 30 C 6.752639 10.270846 13.375283 7.178728 8.844386 31 C 8.176441 11.657261 14.625909 8.403779 10.092735 32 H 2.792565 2.406212 6.044678 3.293906 4.038597 33 H 3.253315 3.868234 7.398986 2.520280 2.072735 34 H 3.180008 2.291222 6.433103 3.337617 2.055085 35 H 4.377397 4.998407 6.936501 2.492931 5.170396 36 H 4.823356 4.006331 5.443753 3.067005 5.113606 37 H 3.908488 4.700913 7.049412 3.819857 5.900684 38 H 5.137392 4.527608 6.320619 0.971575 2.519908 39 H 6.387569 4.477587 4.487982 2.324396 3.905686 40 H 6.925844 2.574769 2.601554 5.816208 4.980019 41 H 8.292875 5.180893 2.586984 4.748931 5.424778 42 H 5.645754 2.961076 5.841373 4.859866 2.124632 43 H 2.445001 6.781916 11.049844 6.068045 6.570661 44 H 7.934079 5.977151 6.585556 4.657649 3.120196 45 H 4.433384 8.663234 12.603461 6.945384 7.930949 46 H 4.880086 7.400503 10.050752 3.912073 6.110000 47 H 6.772711 10.812572 14.442365 8.405213 9.648380 48 H 7.094062 9.852463 12.296700 6.158079 8.238549 6 7 8 9 10 6 N 0.000000 7 N 5.178814 0.000000 8 N 7.000083 2.252669 0.000000 9 N 7.584629 10.834776 12.916115 0.000000 10 C 3.194222 2.957290 4.400514 10.307681 0.000000 11 C 2.476815 4.454012 5.823763 9.998492 1.554026 12 C 3.547435 2.418461 3.593634 10.365692 1.543369 13 C 4.628604 3.288616 4.147150 11.730008 1.526363 14 C 2.979494 5.373909 6.881701 10.002813 2.537745 15 C 1.293521 4.919938 6.446730 8.840632 2.524482 16 C 5.496485 4.074258 4.236198 12.846191 2.558862 17 C 5.429858 3.619118 4.531061 12.087822 2.539147 18 C 1.374995 6.038775 7.785639 6.845787 4.380062 19 C 6.819456 4.964609 4.700314 14.132059 3.846636 20 C 6.765010 4.586856 4.969360 13.434580 3.828263 21 C 6.053877 2.197193 1.319030 12.396356 3.519270 22 C 2.308005 6.442311 7.885296 7.758009 4.737192 23 C 7.341414 5.155279 5.028900 14.374568 4.311336 24 C 2.445363 6.791911 8.700663 5.379527 5.486841 25 C 6.483754 1.320611 1.351415 11.977036 4.057462 26 C 3.731038 7.945925 9.762463 4.820353 6.766362 27 C 2.813726 6.650322 8.743979 4.823101 5.550278 28 C 4.860387 8.826923 10.732099 3.501498 7.862268 29 C 4.194767 7.676824 9.811506 3.503990 6.839562 30 C 5.050896 8.710890 10.759262 2.586587 7.899125 31 C 6.443943 9.855509 11.928308 1.159075 9.216274 32 H 3.318406 4.922227 5.907714 10.900656 2.133958 33 H 2.977163 2.711322 4.198533 9.386493 2.147921 34 H 3.942505 3.294437 3.912067 10.968171 2.193712 35 H 2.716925 5.306393 7.078366 9.185650 2.804507 36 H 4.009526 5.447986 6.769319 10.941944 2.747256 37 H 3.226794 6.382295 7.832652 10.061058 3.485010 38 H 3.768417 2.024626 4.126304 9.647591 1.926693 39 H 5.185103 3.571817 4.909180 11.367054 2.702150 40 H 7.561210 5.763794 5.176224 14.983027 4.705573 41 H 7.497360 5.199550 5.614868 13.827622 4.698394 42 H 6.355861 3.221359 2.146397 12.959854 3.911448 43 H 3.346879 7.271223 8.608509 7.731112 5.745598 44 H 7.216763 2.096394 2.142592 12.218686 4.891959 45 H 4.091837 8.317053 9.969780 5.620910 7.052468 46 H 2.428327 5.933606 8.088211 5.642345 4.775086 47 H 5.825010 9.759088 11.597057 3.479688 8.836920 48 H 4.821948 7.846771 10.046612 3.484271 7.172012 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866101 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861818 4.479013 17 C 3.530655 3.653551 1.392063 3.568376 4.867126 18 C 3.658292 4.371340 5.852677 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872736 5.810384 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792443 2.524494 3.429965 5.995695 5.366325 22 C 3.902429 4.459459 6.131046 4.767936 2.429741 23 C 5.047971 5.070695 2.785001 5.169974 6.492469 24 C 4.914444 5.501175 6.979119 5.285137 3.571651 25 C 5.581811 3.461678 4.002657 6.489713 6.150487 26 C 6.144781 6.621378 8.269683 6.568727 4.715928 27 C 5.179957 5.774703 6.983565 5.293190 4.100221 28 C 7.328228 7.754277 9.364839 7.626038 5.958058 29 C 6.537152 7.042643 8.246586 6.554525 5.481920 30 C 7.501975 7.943415 9.359995 7.624920 6.283420 31 C 8.873262 9.269141 10.655321 8.922721 7.692213 32 H 1.090999 2.811234 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714526 1.085801 2.893616 4.194911 2.997319 35 H 2.149651 4.146343 3.530746 1.086864 2.710150 36 H 2.164139 4.222945 2.689151 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688826 3.745831 3.730905 39 H 3.703453 3.899315 2.122760 3.538928 4.878437 40 H 5.158415 5.039432 3.415549 5.669534 6.460483 41 H 5.578558 5.723175 3.413902 5.318316 6.969987 42 H 4.941070 2.860606 3.749403 6.231300 5.502966 43 H 4.934724 5.316916 7.124211 5.813536 3.485994 44 H 6.437031 4.441220 4.786208 7.210401 7.006832 45 H 6.334598 6.779694 8.538647 6.892067 4.845443 46 H 4.519079 5.192318 6.137634 4.513400 3.686329 47 H 8.268462 8.647552 10.346983 8.606391 6.854280 48 H 6.995144 7.490046 8.494229 6.867003 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606986 6.739341 0.000000 19 C 1.380096 2.779701 7.962059 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400168 4.190214 6.804934 4.131255 4.812812 22 C 6.620179 7.215321 1.368360 7.972831 8.486339 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870674 7.705527 1.466535 9.215934 9.074612 25 C 4.521438 4.155533 7.319583 5.120165 4.788857 26 C 9.080988 9.059633 2.503940 10.442279 10.426592 27 C 8.057494 7.472871 2.471647 9.349211 8.840952 28 C 10.267259 10.042520 3.769099 11.619247 11.420357 29 C 9.370735 8.632040 3.747968 10.643870 9.987416 30 C 10.402850 9.856788 4.259228 11.716559 11.226905 31 C 11.743551 11.068685 5.686720 13.041349 12.426956 32 H 2.760640 3.813407 4.307388 3.973685 4.777584 33 H 4.116421 4.455206 3.594614 5.440141 5.706278 34 H 2.947665 4.204128 4.614127 4.235899 5.206709 35 H 4.580959 3.791781 4.031489 5.600550 4.956719 36 H 3.415792 2.923458 5.315200 4.191076 3.782416 37 H 4.580920 4.559251 4.307626 5.533349 5.510792 38 H 3.956543 2.865164 4.874890 5.005970 4.173299 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625572 1.078824 3.401567 41 H 3.827503 2.159807 8.835876 3.389798 1.079580 42 H 3.334738 4.694739 7.032627 4.001110 5.209354 43 H 7.531527 8.246987 2.209022 8.875342 9.505985 44 H 5.390828 4.671947 8.060215 5.861222 5.188253 45 H 9.207620 9.455090 2.734138 10.574111 10.798550 46 H 7.291361 6.512930 2.653295 8.536405 7.867851 47 H 11.198412 11.070640 4.643284 12.560332 12.448104 48 H 9.705456 8.710605 4.612886 10.921181 10.029332 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764642 8.792500 0.000000 24 C 7.847698 2.534265 9.728027 0.000000 25 C 2.083976 7.643999 5.216028 8.073987 0.000000 26 C 8.889409 3.026675 11.028797 1.398222 9.189506 27 C 8.047436 3.762485 9.668280 1.398191 7.930284 28 C 9.956607 4.405710 12.120125 2.416767 10.050993 29 C 9.210252 4.942936 10.891609 2.416758 8.909894 30 C 10.106937 5.207369 12.063360 2.792943 9.928143 31 C 11.354527 6.611676 13.326143 4.220454 11.030771 32 H 4.771383 4.225301 4.816047 5.677278 5.910962 33 H 3.243603 3.768903 6.091356 4.608026 3.877966 34 H 2.645236 4.380480 5.192236 5.890010 4.125362 35 H 6.308963 4.833288 5.727485 4.808711 6.486176 36 H 5.978632 5.788418 4.315953 6.336002 6.422927 37 H 6.866784 4.696299 5.918201 5.337347 7.509299 38 H 3.743983 5.581968 5.059080 5.562393 3.225332 39 H 4.678709 7.179787 3.365266 7.308240 4.239164 40 H 4.578294 8.487911 2.155553 9.943336 5.812672 41 H 5.648243 9.350618 2.135559 9.735987 5.304302 42 H 1.077201 6.800840 4.889253 8.190676 3.140515 43 H 7.491646 1.076197 9.758717 2.940267 8.426994 44 H 3.124390 8.493798 5.744422 8.685473 1.076893 45 H 9.011112 2.731416 11.279790 2.155350 9.531821 46 H 7.442556 4.017654 8.758602 2.137561 7.220195 47 H 10.805580 5.067545 13.111046 3.397111 10.958381 48 H 9.559013 5.880375 11.036042 3.397147 9.039042 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801545 6.110291 8.060309 7.484084 8.363946 33 H 5.678136 4.916140 6.773066 6.146269 6.979775 34 H 6.899062 6.377947 8.126469 7.687868 8.479654 35 H 6.150607 4.565714 7.074620 5.743852 6.905382 36 H 7.639337 6.260860 8.677025 7.486533 8.615067 37 H 6.509523 5.482650 7.585337 6.720816 7.682238 38 H 6.873382 5.226689 7.725605 6.299197 7.480139 39 H 8.690656 6.897245 9.565416 7.963987 9.247137 40 H 11.112744 10.183019 12.338483 11.505112 12.523728 41 H 11.112519 9.370724 12.031879 10.437444 11.729580 42 H 9.166607 8.548702 10.314518 9.768012 10.593245 43 H 2.920521 4.305743 4.253354 5.305681 5.289065 44 H 9.803708 8.399907 10.562391 9.268963 10.321159 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143874 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294525 3.328521 0.000000 34 H 9.846711 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215757 4.674948 0.000000 36 H 9.883079 2.508915 4.709125 4.522766 1.771593 37 H 8.980743 2.482551 4.885746 4.825140 1.768737 38 H 8.647623 4.021465 2.527247 3.475704 3.438398 39 H 10.390687 4.256094 4.486576 4.652257 3.442163 40 H 13.875106 4.513952 6.118341 4.702629 6.487303 41 H 12.865175 5.744490 6.555636 6.209514 5.500860 42 H 11.887914 4.687302 3.638437 2.544113 6.700388 43 H 6.623423 5.160311 4.587247 5.141625 5.891210 44 H 11.334462 6.845363 4.764000 5.173198 7.096408 45 H 4.572043 6.840016 5.867520 6.891143 6.631587 46 H 4.589354 5.530695 4.446773 5.899330 3.688143 47 H 2.664817 8.941158 7.651584 8.952882 8.098505 48 H 2.666826 8.004637 6.646539 8.236749 5.947108 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921010 4.783619 0.000000 39 H 3.023028 4.583701 2.405785 0.000000 40 H 5.021508 6.209485 5.975450 4.938089 0.000000 41 H 4.422096 6.188668 4.731800 2.497906 4.283761 42 H 6.214772 6.991683 4.554496 5.339739 4.212570 43 H 6.831472 5.670345 6.556925 8.231797 9.323965 44 H 7.098668 8.263759 3.744279 4.600366 6.581979 45 H 7.972343 6.748502 7.384562 9.197638 11.157174 46 H 5.406783 4.840873 4.341513 5.882867 9.420623 47 H 9.670509 8.509740 8.744754 10.619182 13.242984 48 H 7.709209 7.107609 6.403372 7.938136 11.838691 41 42 43 44 45 41 H 0.000000 42 H 6.130481 0.000000 43 H 10.389266 7.447234 0.000000 44 H 5.505678 4.152651 9.280178 0.000000 45 H 11.556797 9.167400 2.263991 10.224071 0.000000 46 H 8.351970 8.005199 4.767178 7.662490 4.279379 47 H 13.080865 11.118337 4.706550 11.477632 2.452028 48 H 10.373822 10.204588 6.322586 9.286352 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7324233264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6925873697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3391 490. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3173 611. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000003675 -0.000002186 2 9 0.000000083 -0.000003729 -0.000001587 3 9 0.000000605 -0.000000391 -0.000001790 4 8 0.000000054 0.000001405 0.000000504 5 7 -0.000000832 -0.000001755 0.000002504 6 7 0.000000457 0.000000136 -0.000001372 7 7 -0.000000998 -0.000000590 0.000003628 8 7 -0.000001563 -0.000002830 0.000004460 9 7 -0.000000044 0.000005632 0.000002178 10 6 0.000000004 -0.000000333 -0.000000378 11 6 0.000000448 -0.000000679 -0.000002140 12 6 -0.000000370 -0.000001795 0.000001229 13 6 0.000000226 -0.000000337 -0.000000752 14 6 0.000000973 0.000000973 -0.000003444 15 6 0.000000136 -0.000000897 -0.000001392 16 6 -0.000000090 -0.000002133 -0.000001198 17 6 0.000000273 0.000001268 -0.000000506 18 6 0.000000053 -0.000000765 -0.000000932 19 6 0.000000639 -0.000002074 -0.000001498 20 6 0.000000276 0.000001304 -0.000000863 21 6 -0.000001047 -0.000002992 0.000003575 22 6 0.000000195 -0.000002203 -0.000001146 23 6 0.000000101 -0.000000402 -0.000001756 24 6 0.000000281 0.000000720 -0.000000157 25 6 -0.000001114 -0.000000359 0.000005272 26 6 0.000000053 0.000000045 -0.000000064 27 6 0.000000184 0.000002715 0.000000117 28 6 0.000000081 0.000001362 0.000000410 29 6 0.000000110 0.000003917 0.000000931 30 6 0.000000070 0.000003308 0.000000976 31 6 -0.000000528 0.000004233 0.000001830 32 1 0.000000572 -0.000001961 -0.000002852 33 1 -0.000000574 -0.000001659 0.000001675 34 1 -0.000000399 -0.000003407 0.000000441 35 1 0.000000876 0.000002306 -0.000002753 36 1 0.000001064 0.000001336 -0.000003677 37 1 0.000001266 0.000000749 -0.000004741 38 1 -0.000000451 0.000001508 0.000001757 39 1 0.000000222 0.000002621 -0.000000084 40 1 0.000000225 -0.000003427 -0.000002211 41 1 0.000000400 0.000002614 -0.000000818 42 1 -0.000000972 -0.000004485 0.000002558 43 1 0.000000039 -0.000003414 -0.000001191 44 1 -0.000001444 0.000000311 0.000005894 45 1 0.000000019 -0.000001432 -0.000000574 46 1 0.000000170 0.000003120 0.000000198 47 1 -0.000000134 0.000000788 0.000000570 48 1 0.000000052 0.000005351 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000067 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.82D-12 DEPred=-4.37D-11 R=-4.16D-02 Trust test=-4.16D-02 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.97978171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53656 0.46344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -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 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.782529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597303 2.605473 2 9 0 -3.552197 -0.914111 1.745976 3 9 0 -6.931266 -0.946172 -1.482607 4 8 0 -0.781813 0.289194 -1.229414 5 7 0 -2.155346 1.985556 0.792054 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943828 2.720328 -0.320310 8 7 0 -3.759638 3.467965 0.783498 9 7 0 8.629818 0.828519 -1.738331 10 6 0 -1.498922 -0.196713 -0.124165 11 6 0 -0.868841 -1.561523 0.269902 12 6 0 -1.356876 0.807934 1.038804 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487932 -0.938992 15 6 0 0.484343 -1.383562 0.891247 16 6 0 -3.928509 -0.752162 0.455800 17 6 0 -3.410410 -0.241529 -1.794936 18 6 0 2.646543 -0.947025 1.074613 19 6 0 -5.262376 -0.941273 0.156299 20 6 0 -4.740095 -0.422346 -2.148884 21 6 0 -3.247960 2.435154 1.424846 22 6 0 2.385733 -1.203346 2.393206 23 6 0 -5.644069 -0.769091 -1.162318 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930799 3.596655 -0.276119 26 6 0 5.115883 -0.571035 1.249862 27 6 0 4.003012 -0.208057 -0.854883 28 6 0 6.321953 -0.210220 0.681434 29 6 0 5.204991 0.153585 -1.433427 30 6 0 6.373620 0.155410 -0.667385 31 6 0 7.618538 0.526995 -1.258904 32 1 0 -1.530332 -1.997880 1.019770 33 1 0 -0.309801 1.097459 1.110611 34 1 0 -1.677516 0.381420 1.984446 35 1 0 -0.088050 -2.064613 -1.668722 36 1 0 -1.750470 -2.615707 -1.401900 37 1 0 -0.402001 -3.464938 -0.634819 38 1 0 -1.000101 1.231887 -1.316818 39 1 0 -2.680048 0.024204 -2.544444 40 1 0 -5.973702 -1.208788 0.922009 41 1 0 -5.077577 -0.298317 -3.166831 42 1 0 -3.619646 1.987720 2.331496 43 1 0 3.059520 -1.180687 3.232073 44 1 0 -3.048014 4.353611 -1.033071 45 1 0 5.093725 -0.861335 2.290945 46 1 0 3.092510 -0.211956 -1.435518 47 1 0 7.227132 -0.212412 1.271179 48 1 0 5.247071 0.436225 -2.475400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534363 4.239801 6.277421 0.000000 5 N 4.946613 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073119 4.828750 7 N 5.862469 4.479457 6.298309 2.843793 1.349808 8 N 7.011561 4.491323 5.888893 4.798316 2.184344 9 N 9.333278 12.789787 15.664044 9.440798 11.138282 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550771 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172317 6.371270 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279067 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235078 9.913315 4.311659 5.633650 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788273 3.378352 5.783891 4.210953 1.340288 22 C 1.712068 5.980098 10.094283 5.038293 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603878 11.055696 5.099755 6.617463 25 C 6.978936 4.982169 6.172247 4.057857 2.082776 26 C 4.700953 8.689041 12.358840 6.455201 7.721172 27 C 4.959420 8.021482 10.977126 4.825152 6.741640 28 C 6.071265 9.956282 13.448885 7.373211 8.757754 29 C 6.274981 9.377469 12.186083 5.991814 7.904646 30 C 6.752638 10.270834 13.375279 7.178719 8.844357 31 C 8.176439 11.657247 14.625904 8.403768 10.092702 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253333 3.868234 7.398987 2.520279 2.072735 34 H 3.180015 2.291222 6.433106 3.337617 2.055085 35 H 4.377391 4.998413 6.936510 2.492932 5.170397 36 H 4.823352 4.006341 5.443759 3.067001 5.113607 37 H 3.908477 4.700919 7.049414 3.819857 5.900684 38 H 5.137408 4.527605 6.320613 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645758 2.961082 5.841398 4.859873 2.124632 43 H 2.445002 6.781913 11.049842 6.068052 6.570663 44 H 7.934094 5.977140 6.585547 4.657650 3.120195 45 H 4.433384 8.663241 12.603465 6.945402 7.930983 46 H 4.880083 7.400477 10.050741 3.912035 6.109921 47 H 6.772711 10.812573 14.442367 8.405223 9.648394 48 H 7.094060 9.852439 12.296689 6.158047 8.238474 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584628 10.834746 12.916072 0.000000 10 C 3.194218 2.957286 4.400517 10.307668 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547422 2.418461 3.593634 10.365663 1.543370 13 C 4.628601 3.288609 4.147155 11.729998 1.526363 14 C 2.979497 5.373906 6.881706 10.002821 2.537746 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496482 4.074247 4.236198 12.846180 2.558862 17 C 5.429856 3.619113 4.531073 12.087816 2.539147 18 C 1.374995 6.038774 7.785630 6.845786 4.380060 19 C 6.819454 4.964598 4.700316 14.132050 3.846636 20 C 6.765009 4.586850 4.969374 13.434575 3.828263 21 C 6.053864 2.197193 1.319030 12.396313 3.519274 22 C 2.308005 6.442319 7.885295 7.758007 4.737194 23 C 7.341413 5.155270 5.028909 14.374561 4.311337 24 C 2.445363 6.791902 8.700645 5.379526 5.486836 25 C 6.483746 1.320611 1.351415 11.976999 4.057462 26 C 3.731037 7.945944 9.762472 4.820352 6.766366 27 C 2.813728 6.650272 8.743921 4.823101 5.550258 28 C 4.860385 8.826932 10.732098 3.501497 7.862268 29 C 4.194768 7.676771 9.811444 3.503990 6.839541 30 C 5.050895 8.710867 10.759228 2.586587 7.899114 31 C 6.443942 9.855481 11.928269 1.159075 9.216261 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977148 2.711325 4.198532 9.386458 2.147921 34 H 3.942490 3.294437 3.912067 10.968140 2.193712 35 H 2.716927 5.306392 7.078373 9.185656 2.804509 36 H 4.009528 5.447980 6.769326 10.941950 2.747256 37 H 3.226801 6.382292 7.832655 10.061077 3.485010 38 H 3.768417 2.024625 4.126307 9.647576 1.926692 39 H 5.185102 3.571816 4.909195 11.367049 2.702149 40 H 7.561208 5.763782 5.176223 14.983018 4.705574 41 H 7.497360 5.199546 5.614886 13.827619 4.698394 42 H 6.355847 3.221359 2.146397 12.959807 3.911456 43 H 3.346880 7.271233 8.608507 7.731109 5.745601 44 H 7.216756 2.096394 2.142592 12.218651 4.891957 45 H 4.091833 8.317098 9.969818 5.620910 7.052481 46 H 2.428330 5.933522 8.088126 5.642346 4.775053 47 H 5.825008 9.759114 11.597073 3.479686 8.836925 48 H 4.821950 7.846692 10.046525 3.484271 7.171983 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366321 22 C 3.902430 4.459459 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914444 5.501160 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621383 8.269686 6.568718 4.715927 27 C 5.179958 5.774660 6.983550 5.293210 4.100222 28 C 7.328226 7.754274 9.364840 7.626032 5.958057 29 C 6.537152 7.042599 8.246570 6.554544 5.481920 30 C 7.501974 7.943390 9.359987 7.624926 6.283419 31 C 8.873261 9.269113 10.655312 8.922728 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669542 6.460482 41 H 5.578556 5.723178 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749419 6.231310 5.502961 43 H 4.934724 5.316916 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334594 6.779718 8.538656 6.892046 4.845440 46 H 4.519081 5.192253 6.137610 4.513435 3.686330 47 H 8.268460 8.647560 10.346987 8.606379 6.854279 48 H 6.995146 7.489988 8.494207 6.867031 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190229 6.804922 4.131263 4.812829 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705525 1.466535 9.215930 9.074611 25 C 4.521431 4.155537 7.319579 5.120158 4.788859 26 C 9.080989 9.059637 2.503940 10.442280 10.426595 27 C 8.057479 7.472860 2.471646 9.349198 8.840944 28 C 10.267258 10.042523 3.769099 11.619246 11.420359 29 C 9.370719 8.632029 3.747967 10.643858 9.987408 30 C 10.402841 9.856783 4.259228 11.716551 11.226901 31 C 11.743541 11.068679 5.686719 13.041340 12.426952 32 H 2.760639 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594605 5.440141 5.706280 34 H 2.947666 4.204130 4.614114 4.235901 5.206712 35 H 4.580966 3.791786 4.031488 5.600558 4.956725 36 H 3.415802 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559250 4.307629 5.533353 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694760 7.032610 4.001130 5.209379 43 H 7.531525 8.246988 2.209022 8.875339 9.505986 44 H 5.390819 4.671946 8.060214 5.861210 5.188250 45 H 9.207627 9.455099 2.734137 10.574116 10.798557 46 H 7.291339 6.512912 2.653294 8.536387 7.867837 47 H 11.198415 11.070645 4.643284 12.560334 12.448109 48 H 9.705435 8.710589 4.612886 10.921164 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847678 2.534264 9.728024 0.000000 25 C 2.083976 7.644004 5.216026 8.073975 0.000000 26 C 8.889412 3.026676 11.028799 1.398222 9.189523 27 C 8.047380 3.762482 9.668271 1.398191 7.930229 28 C 9.956601 4.405711 12.120126 2.416767 10.051000 29 C 9.210193 4.942934 10.891600 2.416757 8.909835 30 C 10.106902 5.207368 12.063355 2.792942 9.928115 31 C 11.354487 6.611674 13.326137 4.220453 11.030738 32 H 4.771385 4.225301 4.816043 5.677279 5.910960 33 H 3.243601 3.768906 6.091358 4.608007 3.877967 34 H 2.645235 4.380475 5.192239 5.889992 4.125361 35 H 6.308970 4.833285 5.727493 4.808712 6.486179 36 H 5.978642 5.788417 4.315959 6.336004 6.422927 37 H 6.866789 4.696296 5.918203 5.337355 7.509299 38 H 3.743988 5.581980 5.059073 5.562393 3.225333 39 H 4.678725 7.179791 3.365266 7.308240 4.239172 40 H 4.578299 8.487909 2.155553 9.943332 5.812663 41 H 5.648262 9.350619 2.135559 9.735987 5.304308 42 H 1.077201 6.800829 4.889278 8.190651 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.426999 44 H 3.124390 8.493806 5.744413 8.685464 1.076893 45 H 9.011142 2.731419 11.279795 2.155350 9.531866 46 H 7.442475 4.017650 8.758588 2.137561 7.220109 47 H 10.805590 5.067547 13.111049 3.397111 10.958406 48 H 9.558933 5.880372 11.036028 3.397147 9.038955 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110294 8.060308 7.484086 8.363947 33 H 5.678143 4.916086 6.773063 6.146215 6.979746 34 H 6.899061 6.377905 8.126462 7.687826 8.479627 35 H 6.150595 4.565734 7.074612 5.743870 6.905386 36 H 7.639328 6.260876 8.677019 7.486549 8.615071 37 H 6.509511 5.482686 7.585332 6.720851 7.682253 38 H 6.873400 5.226659 7.725617 6.299167 7.480129 39 H 8.690661 6.897235 9.565420 7.963977 9.247133 40 H 11.112745 10.183007 12.338482 11.505099 12.523720 41 H 11.112523 9.370718 12.031882 10.437438 11.729579 42 H 9.166603 8.548647 10.314506 9.767953 10.593206 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803730 8.399853 10.562403 9.268904 10.321134 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294492 3.328523 0.000000 34 H 9.846681 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215753 4.674946 0.000000 36 H 9.883084 2.508916 4.709123 4.522768 1.771593 37 H 8.980760 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527251 3.475705 3.438399 39 H 10.390683 4.256089 4.486577 4.652259 3.442165 40 H 13.875097 4.513951 6.118342 4.702632 6.487313 41 H 12.865172 5.744483 6.555638 6.209518 5.500865 42 H 11.887871 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587251 5.141620 5.891206 44 H 11.334431 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840011 5.867552 6.891160 6.631564 46 H 4.589354 5.530699 4.446692 5.899271 3.688182 47 H 2.664816 8.941156 7.651595 8.952884 8.098490 48 H 2.666825 8.004641 6.646468 8.236695 5.947137 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583697 2.405781 0.000000 40 H 5.021519 6.209491 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214789 6.991691 4.554502 5.339759 4.212588 43 H 6.831470 5.670342 6.556938 8.231801 9.323962 44 H 7.098665 8.263758 3.744278 4.600370 6.581965 45 H 7.972324 6.748470 7.384596 9.197648 11.157179 46 H 5.406811 4.840931 4.341456 5.882849 9.420605 47 H 9.670497 8.509725 8.744775 10.619189 13.242986 48 H 7.709234 7.107660 6.403324 7.938120 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130508 0.000000 43 H 10.389268 7.447221 0.000000 44 H 5.505678 4.152652 9.280187 0.000000 45 H 11.556803 9.167420 2.264001 10.224122 0.000000 46 H 8.351960 8.005124 4.767172 7.662402 4.279379 47 H 13.080870 11.118338 4.706554 11.477663 2.452029 48 H 10.373813 10.204512 6.322581 9.286262 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328538644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930179112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2286 1821. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1597 748. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000003351 -0.000002131 2 9 0.000000112 -0.000003732 -0.000001455 3 9 0.000000404 -0.000000413 -0.000001880 4 8 -0.000000047 0.000001513 0.000000503 5 7 -0.000000781 -0.000001713 0.000002353 6 7 0.000000260 0.000000214 -0.000001284 7 7 -0.000001159 -0.000000274 0.000004051 8 7 -0.000001646 -0.000002245 0.000004641 9 7 -0.000000229 0.000005498 0.000002231 10 6 -0.000000003 -0.000000352 -0.000000248 11 6 0.000000517 -0.000000667 -0.000002143 12 6 -0.000000441 -0.000001871 0.000001216 13 6 0.000000131 -0.000000382 -0.000000869 14 6 0.000000943 0.000001044 -0.000003422 15 6 0.000000238 -0.000001144 -0.000001603 16 6 0.000000295 -0.000002019 -0.000001346 17 6 0.000000262 0.000001286 -0.000000427 18 6 0.000000272 -0.000000566 -0.000000750 19 6 0.000000249 -0.000002133 -0.000001645 20 6 0.000000396 0.000001325 -0.000000905 21 6 -0.000000850 -0.000003432 0.000003397 22 6 0.000000115 -0.000002525 -0.000001242 23 6 0.000000375 -0.000000373 -0.000001611 24 6 0.000000133 0.000000722 -0.000000234 25 6 -0.000000928 -0.000000851 0.000004731 26 6 0.000000040 0.000000084 -0.000000099 27 6 0.000000096 0.000002625 0.000000257 28 6 -0.000000049 0.000001298 0.000000600 29 6 -0.000000005 0.000003863 0.000000833 30 6 -0.000000083 0.000003197 0.000001071 31 6 0.000000137 0.000004573 0.000001567 32 1 0.000000586 -0.000001979 -0.000002812 33 1 -0.000000603 -0.000001694 0.000001670 34 1 -0.000000371 -0.000003385 0.000000491 35 1 0.000000865 0.000002302 -0.000002748 36 1 0.000001058 0.000001337 -0.000003689 37 1 0.000001272 0.000000736 -0.000004750 38 1 -0.000000334 0.000001431 0.000001775 39 1 0.000000166 0.000002599 -0.000000051 40 1 0.000000265 -0.000003450 -0.000002132 41 1 0.000000386 0.000002622 -0.000000771 42 1 -0.000001056 -0.000004577 0.000002632 43 1 0.000000038 -0.000003437 -0.000001222 44 1 -0.000001538 0.000000400 0.000005951 45 1 0.000000029 -0.000001378 -0.000000536 46 1 0.000000161 0.000003106 0.000000157 47 1 -0.000000081 0.000000825 0.000000596 48 1 0.000000072 0.000005344 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000048 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.59D-11 DEPred=-2.78D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.33252691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 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 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.242125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597281 2.605472 2 9 0 -3.552202 -0.914140 1.745967 3 9 0 -6.931259 -0.946178 -1.482629 4 8 0 -0.781813 0.289217 -1.229398 5 7 0 -2.155364 1.985554 0.792076 6 7 0 1.555556 -1.055254 0.244771 7 7 0 -1.943837 2.720340 -0.320276 8 7 0 -3.759666 3.467952 0.783517 9 7 0 8.629834 0.828469 -1.738350 10 6 0 -1.498925 -0.196704 -0.124157 11 6 0 -0.868837 -1.561514 0.269900 12 6 0 -1.356891 0.807934 1.038822 13 6 0 -2.968062 -0.400388 -0.484619 14 6 0 -0.773294 -2.487913 -0.939001 15 6 0 0.484346 -1.383552 0.891244 16 6 0 -3.928510 -0.752176 0.455791 17 6 0 -3.410406 -0.241509 -1.794936 18 6 0 2.646548 -0.947015 1.074610 19 6 0 -5.262375 -0.941291 0.156283 20 6 0 -4.740089 -0.422329 -2.148891 21 6 0 -3.247990 2.435136 1.424859 22 6 0 2.385735 -1.203328 2.393204 23 6 0 -5.644065 -0.769094 -1.162333 24 6 0 3.940044 -0.573321 0.493279 25 6 0 -2.930814 3.596659 -0.276088 26 6 0 5.115879 -0.570980 1.249871 27 6 0 4.003030 -0.208121 -0.854905 28 6 0 6.321952 -0.210178 0.681440 29 6 0 5.205011 0.153508 -1.433453 30 6 0 6.373631 0.155385 -0.667397 31 6 0 7.618552 0.526957 -1.258920 32 1 0 -1.530325 -1.997879 1.019766 33 1 0 -0.309818 1.097463 1.110640 34 1 0 -1.677536 0.381410 1.984458 35 1 0 -0.088048 -2.064586 -1.668730 36 1 0 -1.750465 -2.615691 -1.401907 37 1 0 -0.401988 -3.464919 -0.634836 38 1 0 -1.000100 1.231911 -1.316791 39 1 0 -2.680043 0.024239 -2.544437 40 1 0 -5.973701 -1.208822 0.921987 41 1 0 -5.077568 -0.298288 -3.166837 42 1 0 -3.619685 1.987689 2.331499 43 1 0 3.059522 -1.180670 3.232071 44 1 0 -3.048025 4.353624 -1.033033 45 1 0 5.093713 -0.861224 2.290970 46 1 0 3.092536 -0.212060 -1.435551 47 1 0 7.227123 -0.212327 1.271197 48 1 0 5.247100 0.436097 -2.475439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710926 4.673638 0.000000 4 O 4.534350 4.239801 6.277421 0.000000 5 N 4.946599 3.356976 6.048018 2.974989 0.000000 6 N 2.557928 5.325663 8.661515 3.073121 4.828766 7 N 5.862449 4.479469 6.298317 2.843793 1.349808 8 N 7.011550 4.491334 5.888885 4.798311 2.184344 9 N 9.333280 12.789806 15.664048 9.440812 11.138330 10 C 3.794049 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130225 6.340581 2.383416 3.809135 12 C 3.550757 2.878364 6.364605 2.396790 1.444033 13 C 4.967943 2.362345 4.123208 2.410380 2.825447 14 C 3.952973 4.172306 6.371265 2.792285 4.991859 15 C 1.745331 4.152664 7.798576 2.983025 4.281212 16 C 5.202571 1.353659 3.579332 3.718341 3.279071 17 C 6.194438 3.607011 3.604234 2.740620 3.636972 18 C 2.535220 6.235086 9.913317 4.311656 5.633662 19 C 6.509654 2.335064 2.339067 4.848679 4.315573 20 C 7.344469 4.101569 2.349372 4.125495 4.596520 21 C 5.788264 3.378358 5.783878 4.210947 1.340288 22 C 1.712068 5.980104 10.094286 5.038283 5.775306 23 C 7.453293 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603889 11.055699 5.099757 6.617486 25 C 6.978919 4.982182 6.172250 4.057854 2.082776 26 C 4.700952 8.689045 12.358838 6.455191 7.721167 27 C 4.959422 8.021504 10.977133 4.825175 6.741704 28 C 6.071266 9.956289 13.448885 7.373206 8.757760 29 C 6.274982 9.377492 12.186090 5.991838 7.904713 30 C 6.752640 10.270851 13.375282 7.178729 8.844396 31 C 8.176441 11.657266 14.625908 8.403781 10.092746 32 H 2.792566 2.406209 6.044680 3.293906 4.038596 33 H 3.253311 3.868235 7.398986 2.520281 2.072734 34 H 3.180009 2.291222 6.433102 3.337617 2.055085 35 H 4.377397 4.998404 6.936499 2.492932 5.170396 36 H 4.823357 4.006326 5.443751 3.067007 5.113606 37 H 3.908490 4.700909 7.049411 3.819857 5.900684 38 H 5.137389 4.527609 6.320619 0.971575 2.519907 39 H 6.387568 4.477586 4.487982 2.324396 3.905683 40 H 6.925847 2.574770 2.601554 5.816208 4.980022 41 H 8.292876 5.180893 2.586984 4.748931 5.424777 42 H 5.645755 2.961083 5.841376 4.859867 2.124632 43 H 2.445001 6.781920 11.049846 6.068042 6.570661 44 H 7.934075 5.977154 6.585556 4.657647 3.120195 45 H 4.433384 8.663237 12.603462 6.945381 7.930949 46 H 4.880086 7.400507 10.050752 3.912078 6.110015 47 H 6.772711 10.812576 14.442365 8.405212 9.648384 48 H 7.094062 9.852468 12.296699 6.158084 8.238565 6 7 8 9 10 6 N 0.000000 7 N 5.178816 0.000000 8 N 7.000087 2.252669 0.000000 9 N 7.584629 10.834788 12.916129 0.000000 10 C 3.194224 2.957289 4.400514 10.307684 0.000000 11 C 2.476815 4.454010 5.823763 9.998492 1.554026 12 C 3.547440 2.418460 3.593634 10.365702 1.543369 13 C 4.628604 3.288615 4.147151 11.730010 1.526363 14 C 2.979492 5.373908 6.881701 10.002808 2.537745 15 C 1.293521 4.919937 6.446730 8.840632 2.524483 16 C 5.496486 4.074258 4.236200 12.846194 2.558862 17 C 5.429858 3.619115 4.531059 12.087821 2.539147 18 C 1.374995 6.038777 7.785643 6.845787 4.380063 19 C 6.819457 4.964609 4.700317 14.132061 3.846636 20 C 6.765010 4.586854 4.969359 13.434578 3.828263 21 C 6.053882 2.197193 1.319030 12.396369 3.519270 22 C 2.308005 6.442309 7.885297 7.758009 4.737191 23 C 7.341414 5.155278 5.028901 14.374567 4.311337 24 C 2.445363 6.791916 8.700670 5.379527 5.486843 25 C 6.483757 1.320611 1.351415 11.977048 4.057462 26 C 3.731039 7.945926 9.762467 4.820352 6.766363 27 C 2.813726 6.650334 8.743991 4.823101 5.550282 28 C 4.860387 8.826926 10.732105 3.501498 7.862269 29 C 4.194767 7.676836 9.811520 3.503990 6.839566 30 C 5.050896 8.710899 10.759273 2.586587 7.899128 31 C 6.443943 9.855519 11.928321 1.159075 9.216277 32 H 3.318406 4.922225 5.907714 10.900655 2.133958 33 H 2.977169 2.711322 4.198533 9.386505 2.147921 34 H 3.942511 3.294437 3.912067 10.968183 2.193712 35 H 2.716923 5.306392 7.078366 9.185645 2.804508 36 H 4.009524 5.447985 6.769319 10.941939 2.747256 37 H 3.226790 6.382294 7.832651 10.061050 3.485010 38 H 3.768418 2.024624 4.126303 9.647596 1.926693 39 H 5.185102 3.571813 4.909177 11.367053 2.702150 40 H 7.561211 5.763796 5.176228 14.983030 4.705573 41 H 7.497360 5.199547 5.614866 13.827619 4.698394 42 H 6.355867 3.221359 2.146398 12.959868 3.911449 43 H 3.346879 7.271221 8.608509 7.731112 5.745598 44 H 7.216765 2.096394 2.142592 12.218698 4.891958 45 H 4.091838 8.317050 9.969780 5.620910 7.052468 46 H 2.428326 5.933621 8.088227 5.642346 4.775092 47 H 5.825011 9.759090 11.597061 3.479687 8.836921 48 H 4.821947 7.846787 10.046630 3.484271 7.172017 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062879 0.000000 15 C 1.499615 2.866103 3.844312 2.480136 0.000000 16 C 3.170360 3.063836 1.389456 3.861815 4.479013 17 C 3.530656 3.653550 1.392063 3.568377 4.867126 18 C 3.658292 4.371344 5.852678 4.257266 2.213437 19 C 4.438553 4.369378 2.442786 4.872733 5.810384 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792443 2.524493 3.429966 5.995696 5.366326 22 C 3.902430 4.459460 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169973 6.492469 24 C 4.914444 5.501182 6.979120 5.285134 3.571651 25 C 5.581810 3.461678 4.002656 6.489712 6.150487 26 C 6.144781 6.621382 8.269684 6.568726 4.715929 27 C 5.179957 5.774714 6.983567 5.293184 4.100221 28 C 7.328228 7.754283 9.364840 7.626036 5.958058 29 C 6.537151 7.042654 8.246588 6.554519 5.481920 30 C 7.501974 7.943424 9.359996 7.624916 6.283420 31 C 8.873262 9.269150 10.655323 8.922717 7.692213 32 H 1.090999 2.811233 2.623403 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155810 2.614243 34 H 2.714527 1.085801 2.893615 4.194911 2.997322 35 H 2.149651 4.146344 3.530744 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419911 2.688826 3.745832 3.730904 39 H 3.703454 3.899314 2.122760 3.538930 4.878436 40 H 5.158415 5.039433 3.415549 5.669531 6.460484 41 H 5.578559 5.723174 3.413902 5.318316 6.969987 42 H 4.941072 2.860607 3.749406 6.231301 5.502969 43 H 4.934724 5.316916 7.124212 5.813536 3.485995 44 H 6.437030 4.441220 4.786207 7.210400 7.006830 45 H 6.334599 6.779695 8.538647 6.892068 4.845443 46 H 4.519078 5.192332 6.137637 4.513392 3.686329 47 H 8.268463 8.647557 10.346983 8.606390 6.854281 48 H 6.995143 7.490060 8.494231 6.866996 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606987 6.739341 0.000000 19 C 1.380096 2.779701 7.962061 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190213 6.804939 4.131258 4.812812 22 C 6.620181 7.215321 1.368360 7.972833 8.486339 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870676 7.705526 1.466535 9.215936 9.074611 25 C 4.521439 4.155531 7.319585 5.120167 4.788855 26 C 9.080990 9.059632 2.503941 10.442281 10.426591 27 C 8.057497 7.472871 2.471647 9.349212 8.840951 28 C 10.267261 10.042519 3.769099 11.619249 11.420356 29 C 9.370737 8.632040 3.747968 10.643872 9.987415 30 C 10.402852 9.856787 4.259228 11.716560 11.226903 31 C 11.743554 11.068684 5.686720 13.041351 12.426955 32 H 2.760640 3.813409 4.307388 3.973685 4.777586 33 H 4.116421 4.455205 3.594619 5.440141 5.706278 34 H 2.947664 4.204127 4.614134 4.235898 5.206707 35 H 4.580956 3.791780 4.031488 5.600547 4.956717 36 H 3.415789 2.923459 5.315199 4.191072 3.782416 37 H 4.580917 4.559252 4.307623 5.533347 5.510793 38 H 3.956543 2.865163 4.874891 5.005970 4.173298 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625574 1.078824 3.401567 41 H 3.827503 2.159807 8.835875 3.389798 1.079580 42 H 3.334743 4.694740 7.032633 4.001114 5.209355 43 H 7.531529 8.246986 2.209022 8.875344 9.505986 44 H 5.390830 4.671944 8.060216 5.861223 5.188251 45 H 9.207621 9.455089 2.734138 10.574113 10.798549 46 H 7.291364 6.512931 2.653295 8.536407 7.867851 47 H 11.198414 11.070639 4.643284 12.560334 12.448103 48 H 9.705459 8.710605 4.612887 10.921183 10.029331 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764643 8.792502 0.000000 24 C 7.847706 2.534265 9.728027 0.000000 25 C 2.083977 7.643998 5.216029 8.073992 0.000000 26 C 8.889413 3.026675 11.028797 1.398222 9.189507 27 C 8.047448 3.762485 9.668280 1.398191 7.930295 28 C 9.956613 4.405711 12.120125 2.416767 10.050997 29 C 9.210266 4.942937 10.891609 2.416758 8.909907 30 C 10.106948 5.207369 12.063359 2.792943 9.928152 31 C 11.354539 6.611677 13.326143 4.220454 11.030782 32 H 4.771383 4.225301 4.816048 5.677279 5.910962 33 H 3.243603 3.768902 6.091356 4.608034 3.877966 34 H 2.645235 4.380484 5.192235 5.890019 4.125361 35 H 6.308964 4.833288 5.727483 4.808709 6.486175 36 H 5.978632 5.788419 4.315951 6.336000 6.422927 37 H 6.866784 4.696299 5.918200 5.337343 7.509298 38 H 3.743983 5.581965 5.059079 5.562395 3.225330 39 H 4.678707 7.179786 3.365265 7.308238 4.239160 40 H 4.578298 8.487914 2.155553 9.943339 5.812675 41 H 5.648242 9.350618 2.135559 9.735986 5.304299 42 H 1.077201 6.800843 4.889256 8.190685 3.140516 43 H 7.491647 1.076197 9.758719 2.940267 8.426992 44 H 3.124390 8.493796 5.744421 8.685477 1.076893 45 H 9.011113 2.731416 11.279790 2.155350 9.531818 46 H 7.442571 4.017654 8.758602 2.137561 7.220210 47 H 10.805585 5.067546 13.111046 3.397111 10.958383 48 H 9.559030 5.880375 11.036041 3.397147 9.039059 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801546 6.110290 8.060310 7.484083 8.363946 33 H 5.678141 4.916154 6.773072 6.146283 6.979787 34 H 6.899069 6.377959 8.126477 7.687880 8.479665 35 H 6.150606 4.565708 7.074618 5.743846 6.905378 36 H 7.639336 6.260855 8.677023 7.486528 8.615063 37 H 6.509521 5.482641 7.585334 6.720807 7.682232 38 H 6.873382 5.226695 7.725606 6.299204 7.480143 39 H 8.690654 6.897244 9.565414 7.963986 9.247135 40 H 11.112747 10.183021 12.338486 11.505114 12.523730 41 H 11.112517 9.370722 12.031876 10.437441 11.729578 42 H 9.166612 8.548715 10.314526 9.768026 10.593256 43 H 2.920521 4.305744 4.253355 5.305682 5.289066 44 H 9.803709 8.399918 10.562394 9.268976 10.321168 45 H 1.081027 3.393032 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143874 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294537 3.328519 0.000000 34 H 9.846722 2.571637 1.773962 0.000000 35 H 8.140990 3.051660 4.215760 4.674949 0.000000 36 H 9.883074 2.508915 4.709126 4.522765 1.771593 37 H 8.980736 2.482551 4.885746 4.825140 1.768737 38 H 8.647628 4.021465 2.527249 3.475704 3.438399 39 H 10.390685 4.256096 4.486575 4.652255 3.442164 40 H 13.875108 4.513952 6.118342 4.702629 6.487300 41 H 12.865172 5.744492 6.555636 6.209513 5.500858 42 H 11.887927 4.687304 3.638436 2.544113 6.700389 43 H 6.623424 5.160312 4.587245 5.141629 5.891210 44 H 11.334473 6.845362 4.764000 5.173198 7.096407 45 H 4.572043 6.840017 5.867520 6.891147 6.631588 46 H 4.589354 5.530694 4.446791 5.899343 3.688134 47 H 2.664816 8.941158 7.651589 8.952889 8.098504 48 H 2.666826 8.004636 6.646556 8.236763 5.947100 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921011 4.783619 0.000000 39 H 3.023031 4.583703 2.405783 0.000000 40 H 5.021503 6.209482 5.975451 4.938088 0.000000 41 H 4.422098 6.188670 4.731799 2.497905 4.283761 42 H 6.214773 6.991684 4.554497 5.339739 4.212576 43 H 6.831472 5.670345 6.556922 8.231795 9.323969 44 H 7.098667 8.263758 3.744276 4.600361 6.581982 45 H 7.972344 6.748504 7.384560 9.197635 11.157177 46 H 5.406776 4.840861 4.341523 5.882867 9.420625 47 H 9.670508 8.509739 8.744753 10.619179 13.242987 48 H 7.709202 7.107598 6.403382 7.938135 11.838693 41 42 43 44 45 41 H 0.000000 42 H 6.130482 0.000000 43 H 10.389266 7.447236 0.000000 44 H 5.505674 4.152652 9.280175 0.000000 45 H 11.556795 9.167402 2.263990 10.224067 0.000000 46 H 8.351969 8.005215 4.767179 7.662504 4.279379 47 H 13.080862 11.118343 4.706550 11.477633 2.452028 48 H 10.373820 10.204605 6.322587 9.286370 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7322055666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6923696120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2432 868. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000003573 -0.000002006 2 9 0.000000076 -0.000003711 -0.000001577 3 9 0.000000613 -0.000000387 -0.000001814 4 8 0.000000092 0.000001321 0.000000481 5 7 -0.000000850 -0.000002006 0.000002864 6 7 0.000000593 0.000000193 -0.000001166 7 7 -0.000000841 -0.000000421 0.000003483 8 7 -0.000001166 -0.000002841 0.000004470 9 7 -0.000000022 0.000005623 0.000002145 10 6 0.000000084 -0.000000382 -0.000000403 11 6 0.000000465 -0.000000704 -0.000002154 12 6 -0.000000364 -0.000001927 0.000001146 13 6 0.000000258 -0.000000336 -0.000000604 14 6 0.000000966 0.000000996 -0.000003418 15 6 0.000000347 -0.000000968 -0.000001543 16 6 -0.000000151 -0.000002152 -0.000001130 17 6 0.000000223 0.000001290 -0.000000632 18 6 0.000000015 -0.000000653 -0.000001103 19 6 0.000000551 -0.000002064 -0.000001612 20 6 0.000000193 0.000001289 -0.000000898 21 6 -0.000001266 -0.000002720 0.000003286 22 6 0.000000241 -0.000002309 -0.000001370 23 6 0.000000178 -0.000000411 -0.000001592 24 6 0.000000150 0.000000709 -0.000000211 25 6 -0.000001644 -0.000000291 0.000005327 26 6 -0.000000054 0.000000038 -0.000000146 27 6 0.000000169 0.000002679 0.000000280 28 6 0.000000050 0.000001322 0.000000443 29 6 0.000000009 0.000003898 0.000000952 30 6 -0.000000007 0.000003262 0.000000988 31 6 -0.000000388 0.000004324 0.000001812 32 1 0.000000544 -0.000001975 -0.000002824 33 1 -0.000000477 -0.000001644 0.000001675 34 1 -0.000000419 -0.000003427 0.000000520 35 1 0.000000888 0.000002323 -0.000002756 36 1 0.000001025 0.000001333 -0.000003693 37 1 0.000001268 0.000000757 -0.000004738 38 1 -0.000000457 0.000001549 0.000001779 39 1 0.000000276 0.000002630 -0.000000137 40 1 0.000000285 -0.000003415 -0.000002222 41 1 0.000000412 0.000002616 -0.000000808 42 1 -0.000000918 -0.000004526 0.000002506 43 1 0.000000060 -0.000003426 -0.000001142 44 1 -0.000001421 0.000000260 0.000005947 45 1 0.000000034 -0.000001435 -0.000000545 46 1 0.000000219 0.000003138 0.000000216 47 1 -0.000000094 0.000000783 0.000000587 48 1 0.000000061 0.000005372 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005947 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000068 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.73D-11 DEPred=-1.24D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.48821743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30943 0.69057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 -0.00000 0.00000 -3.13722 D102 0.01342 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00398 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12856 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.054499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597294 2.605474 2 9 0 -3.552199 -0.914122 1.745972 3 9 0 -6.931263 -0.946175 -1.482617 4 8 0 -0.781813 0.289202 -1.229408 5 7 0 -2.155353 1.985556 0.792062 6 7 0 1.555553 -1.055257 0.244774 7 7 0 -1.943833 2.720332 -0.320299 8 7 0 -3.759648 3.467961 0.783505 9 7 0 8.629824 0.828500 -1.738339 10 6 0 -1.498923 -0.196710 -0.124162 11 6 0 -0.868839 -1.561519 0.269902 12 6 0 -1.356882 0.807934 1.038810 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773298 -2.487925 -0.938994 15 6 0 0.484344 -1.383558 0.891247 16 6 0 -3.928510 -0.752167 0.455796 17 6 0 -3.410408 -0.241522 -1.794936 18 6 0 2.646545 -0.947021 1.074612 19 6 0 -5.262375 -0.941280 0.156292 20 6 0 -4.740092 -0.422340 -2.148887 21 6 0 -3.247971 2.435148 1.424852 22 6 0 2.385734 -1.203338 2.393206 23 6 0 -5.644067 -0.769093 -1.162324 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930805 3.596656 -0.276108 26 6 0 5.115882 -0.571017 1.249864 27 6 0 4.003018 -0.208078 -0.854890 28 6 0 6.321953 -0.210207 0.681435 29 6 0 5.204998 0.153559 -1.433436 30 6 0 6.373624 0.155401 -0.667390 31 6 0 7.618543 0.526981 -1.258911 32 1 0 -1.530329 -1.997879 1.019769 33 1 0 -0.309808 1.097461 1.110622 34 1 0 -1.677524 0.381417 1.984450 35 1 0 -0.088048 -2.064604 -1.668724 36 1 0 -1.750468 -2.615701 -1.401902 37 1 0 -0.401996 -3.464931 -0.634824 38 1 0 -1.000102 1.231895 -1.316809 39 1 0 -2.680046 0.024217 -2.544441 40 1 0 -5.973702 -1.208801 0.922000 41 1 0 -5.077573 -0.298307 -3.166834 42 1 0 -3.619659 1.987711 2.331499 43 1 0 3.059521 -1.180679 3.232073 44 1 0 -3.048019 4.353615 -1.033058 45 1 0 5.093722 -0.861299 2.290953 46 1 0 3.092518 -0.211990 -1.435529 47 1 0 7.227130 -0.212386 1.271184 48 1 0 5.247081 0.436182 -2.475414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946608 3.356971 6.048018 2.974990 0.000000 6 N 2.557928 5.325659 8.661514 3.073119 4.828756 7 N 5.862462 4.479461 6.298311 2.843793 1.349808 8 N 7.011557 4.491328 5.888891 4.798315 2.184344 9 N 9.333279 12.789794 15.664045 9.440803 11.138300 10 C 3.794055 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550766 2.878363 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172313 6.371268 2.792284 4.991859 15 C 1.745330 4.152663 7.798575 2.983028 4.281211 16 C 5.202571 1.353659 3.579331 3.718342 3.279068 17 C 6.194440 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235081 9.913316 4.311658 5.633654 19 C 6.509653 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596523 21 C 5.788269 3.378356 5.783888 4.210951 1.340288 22 C 1.712068 5.980101 10.094284 5.038289 5.775307 23 C 7.453292 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603882 11.055697 5.099756 6.617472 25 C 6.978929 4.982174 6.172247 4.057856 2.082776 26 C 4.700953 8.689043 12.358839 6.455198 7.721172 27 C 4.959420 8.021489 10.977128 4.825159 6.741662 28 C 6.071266 9.956285 13.448885 7.373210 8.757758 29 C 6.274981 9.377477 12.186085 5.991822 7.904670 30 C 6.752639 10.270840 13.375279 7.178722 8.844372 31 C 8.176440 11.657254 14.625905 8.403772 10.092719 32 H 2.792566 2.406212 6.044676 3.293906 4.038596 33 H 3.253324 3.868234 7.398987 2.520280 2.072735 34 H 3.180013 2.291222 6.433104 3.337617 2.055085 35 H 4.377393 4.998410 6.936506 2.492932 5.170397 36 H 4.823354 4.006335 5.443756 3.067004 5.113607 37 H 3.908482 4.700915 7.049413 3.819857 5.900684 38 H 5.137401 4.527606 6.320614 0.971575 2.519909 39 H 6.387571 4.477586 4.487982 2.324396 3.905689 40 H 6.925846 2.574770 2.601553 5.816208 4.980019 41 H 8.292877 5.180893 2.586984 4.748930 5.424781 42 H 5.645757 2.961085 5.841394 4.859872 2.124633 43 H 2.445002 6.781916 11.049844 6.068048 6.570662 44 H 7.934087 5.977144 6.585549 4.657649 3.120195 45 H 4.433384 8.663241 12.603464 6.945395 7.930974 46 H 4.880084 7.400487 10.050744 3.912049 6.109952 47 H 6.772711 10.812575 14.442367 8.405219 9.648393 48 H 7.094061 9.852449 12.296692 6.158059 8.238506 6 7 8 9 10 6 N 0.000000 7 N 5.178810 0.000000 8 N 7.000078 2.252669 0.000000 9 N 7.584628 10.834762 12.916093 0.000000 10 C 3.194220 2.957286 4.400516 10.307674 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547429 2.418460 3.593634 10.365678 1.543370 13 C 4.628602 3.288610 4.147155 11.730002 1.526363 14 C 2.979495 5.373907 6.881705 10.002816 2.537746 15 C 1.293521 4.919938 6.446728 8.840631 2.524483 16 C 5.496484 4.074250 4.236200 12.846185 2.558862 17 C 5.429857 3.619112 4.531069 12.087817 2.539147 18 C 1.374995 6.038776 7.785635 6.845786 4.380061 19 C 6.819455 4.964601 4.700318 14.132054 3.846636 20 C 6.765009 4.586850 4.969370 13.434575 3.828263 21 C 6.053871 2.197193 1.319030 12.396334 3.519274 22 C 2.308005 6.442316 7.885295 7.758008 4.737193 23 C 7.341413 5.155272 5.028907 14.374563 4.311337 24 C 2.445363 6.791908 8.700654 5.379527 5.486838 25 C 6.483751 1.320611 1.351415 11.977017 4.057462 26 C 3.731037 7.945940 9.762472 4.820352 6.766366 27 C 2.813727 6.650293 8.743946 4.823101 5.550266 28 C 4.860386 8.826932 10.732102 3.501498 7.862269 29 C 4.194767 7.676794 9.811471 3.503990 6.839550 30 C 5.050895 8.710880 10.759245 2.586587 7.899119 31 C 6.443942 9.855496 11.928288 1.159075 9.216267 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977156 2.711325 4.198532 9.386476 2.147921 34 H 3.942498 3.294436 3.912067 10.968157 2.193712 35 H 2.716925 5.306391 7.078371 9.185651 2.804509 36 H 4.009526 5.447982 6.769324 10.941945 2.747256 37 H 3.226797 6.382293 7.832654 10.061066 3.485010 38 H 3.768418 2.024624 4.126306 9.647584 1.926692 39 H 5.185102 3.571814 4.909189 11.367050 2.702149 40 H 7.561209 5.763786 5.176226 14.983022 4.705574 41 H 7.497359 5.199545 5.614880 13.827618 4.698394 42 H 6.355855 3.221359 2.146397 12.959829 3.911455 43 H 3.346880 7.271229 8.608507 7.731110 5.745600 44 H 7.216760 2.096394 2.142592 12.218669 4.891957 45 H 4.091835 8.317084 9.969807 5.620910 7.052477 46 H 2.428328 5.933555 8.088160 5.642346 4.775066 47 H 5.825009 9.759108 11.597071 3.479687 8.836924 48 H 4.821949 7.846725 10.046561 3.484271 7.171995 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861820 4.479012 17 C 3.530654 3.653552 1.392063 3.568377 4.867126 18 C 3.658291 4.371336 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872739 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429973 5.995701 5.366323 22 C 3.902430 4.459459 6.131047 4.767935 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492469 24 C 4.914444 5.501168 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621384 8.269686 6.568719 4.715927 27 C 5.179957 5.774679 6.983555 5.293200 4.100221 28 C 7.328226 7.754279 9.364840 7.626032 5.958057 29 C 6.537152 7.042619 8.246576 6.554535 5.481920 30 C 7.501974 7.943403 9.359990 7.624922 6.283419 31 C 8.873261 9.269127 10.655316 8.922723 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997316 35 H 2.149651 4.146343 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745831 3.730909 39 H 3.703452 3.899316 2.122760 3.538927 4.878437 40 H 5.158416 5.039433 3.415549 5.669538 6.460483 41 H 5.578557 5.723177 3.413903 5.318316 6.969986 42 H 4.941075 2.860607 3.749417 6.231309 5.502964 43 H 4.934724 5.316916 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006831 45 H 6.334595 6.779712 8.538653 6.892053 4.845441 46 H 4.519080 5.192280 6.137618 4.513420 3.686330 47 H 8.268461 8.647561 10.346986 8.606381 6.854280 48 H 6.995145 7.490013 8.494215 6.867018 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739341 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190225 6.804928 4.131263 4.812825 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870671 7.705525 1.466535 9.215932 9.074611 25 C 4.521434 4.155534 7.319582 5.120161 4.788857 26 C 9.080990 9.059635 2.503940 10.442280 10.426593 27 C 8.057485 7.472863 2.471646 9.349203 8.840946 28 C 10.267259 10.042521 3.769099 11.619247 11.420358 29 C 9.370725 8.632032 3.747968 10.643862 9.987409 30 C 10.402845 9.856784 4.259228 11.716554 11.226901 31 C 11.743546 11.068680 5.686719 13.041344 12.426952 32 H 2.760640 3.813404 4.307388 3.973684 4.777582 33 H 4.116421 4.455206 3.594610 5.440141 5.706279 34 H 2.947665 4.204129 4.614122 4.235900 5.206710 35 H 4.580963 3.791784 4.031487 5.600554 4.956723 36 H 3.415797 2.923458 5.315199 4.191080 3.782417 37 H 4.580921 4.559251 4.307626 5.533351 5.510792 38 H 3.956540 2.865160 4.874895 5.005966 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334753 4.694755 7.032618 4.001128 5.209374 43 H 7.531527 8.246988 2.209022 8.875342 9.505986 44 H 5.390822 4.671944 8.060215 5.861214 5.188249 45 H 9.207626 9.455096 2.734138 10.574116 10.798554 46 H 7.291347 6.512917 2.653294 8.536393 7.867841 47 H 11.198415 11.070643 4.643284 12.560335 12.448107 48 H 9.705443 8.710593 4.612886 10.921170 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764653 8.792501 0.000000 24 C 7.847688 2.534265 9.728025 0.000000 25 C 2.083977 7.644002 5.216027 8.073982 0.000000 26 C 8.889414 3.026676 11.028799 1.398222 9.189519 27 C 8.047404 3.762483 9.668274 1.398191 7.930252 28 C 9.956606 4.405711 12.120125 2.416767 10.051001 29 C 9.210219 4.942935 10.891602 2.416757 8.909860 30 C 10.106919 5.207368 12.063356 2.792942 9.928129 31 C 11.354506 6.611675 13.326139 4.220454 11.030755 32 H 4.771385 4.225302 4.816045 5.677279 5.910961 33 H 3.243601 3.768904 6.091357 4.608018 3.877967 34 H 2.645235 4.380478 5.192237 5.890003 4.125361 35 H 6.308969 4.833286 5.727490 4.808710 6.486178 36 H 5.978640 5.788417 4.315956 6.336002 6.422927 37 H 6.866788 4.696297 5.918202 5.337350 7.509299 38 H 3.743986 5.581975 5.059075 5.562395 3.225332 39 H 4.678720 7.179789 3.365265 7.308239 4.239167 40 H 4.578301 8.487911 2.155553 9.943335 5.812667 41 H 5.648256 9.350618 2.135559 9.735986 5.304304 42 H 1.077201 6.800834 4.889273 8.190663 3.140516 43 H 7.491642 1.076197 9.758718 2.940267 8.426996 44 H 3.124390 8.493802 5.744415 8.685470 1.076893 45 H 9.011134 2.731418 11.279794 2.155350 9.531852 46 H 7.442508 4.017651 8.758592 2.137561 7.220143 47 H 10.805590 5.067547 13.111049 3.397111 10.958401 48 H 9.558966 5.880373 11.036032 3.397147 9.038991 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110292 8.060309 7.484085 8.363946 33 H 5.678144 4.916110 6.773068 6.146240 6.979761 34 H 6.899066 6.377924 8.126469 7.687845 8.479642 35 H 6.150598 4.565724 7.074613 5.743861 6.905382 36 H 7.639330 6.260868 8.677020 7.486541 8.615067 37 H 6.509513 5.482670 7.585331 6.720835 7.682245 38 H 6.873395 5.226672 7.725614 6.299180 7.480135 39 H 8.690659 6.897237 9.565417 7.963979 9.247133 40 H 11.112746 10.183012 12.338484 11.505104 12.523724 41 H 11.112521 9.370718 12.031879 10.437438 11.729577 42 H 9.166608 8.548670 10.314514 9.767978 10.593224 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803725 8.399876 10.562402 9.268930 10.321147 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294509 3.328521 0.000000 34 H 9.846697 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215756 4.674947 0.000000 36 H 9.883079 2.508916 4.709124 4.522767 1.771593 37 H 8.980751 2.482551 4.885745 4.825138 1.768737 38 H 8.647618 4.021465 2.527251 3.475705 3.438400 39 H 10.390683 4.256092 4.486577 4.652257 3.442165 40 H 13.875101 4.513952 6.118342 4.702631 6.487308 41 H 12.865171 5.744487 6.555637 6.209516 5.500863 42 H 11.887891 4.687308 3.638433 2.544113 6.700396 43 H 6.623422 5.160312 4.587248 5.141624 5.891207 44 H 11.334447 6.845360 4.764001 5.173197 7.096409 45 H 4.572043 6.840013 5.867543 6.891158 6.631571 46 H 4.589354 5.530697 4.446726 5.899296 3.688165 47 H 2.664816 8.941157 7.651595 8.952888 8.098494 48 H 2.666825 8.004639 6.646499 8.236719 5.947124 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023025 4.583700 2.405781 0.000000 40 H 5.021513 6.209487 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731795 2.497905 4.283761 42 H 6.214786 6.991690 4.554501 5.339754 4.212587 43 H 6.831471 5.670343 6.556933 8.231798 9.323965 44 H 7.098665 8.263757 3.744277 4.600366 6.581970 45 H 7.972330 6.748480 7.384585 9.197643 11.157180 46 H 5.406799 4.840907 4.341479 5.882854 9.420611 47 H 9.670500 8.509728 8.744769 10.619185 13.242988 48 H 7.709222 7.107638 6.403344 7.938124 11.838680 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389267 7.447225 0.000000 44 H 5.505675 4.152652 9.280183 0.000000 45 H 11.556801 9.167416 2.263998 10.224105 0.000000 46 H 8.351961 8.005155 4.767174 7.662436 4.279379 47 H 13.080867 11.118341 4.706553 11.477656 2.452029 48 H 10.373814 10.204544 6.322583 9.286299 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7325833517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927473994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3403 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000003389 -0.000002022 2 9 0.000000109 -0.000003720 -0.000001472 3 9 0.000000477 -0.000000403 -0.000001869 4 8 0.000000012 0.000001413 0.000000485 5 7 -0.000000858 -0.000001886 0.000002722 6 7 0.000000332 0.000000216 -0.000001235 7 7 -0.000000965 -0.000000254 0.000003746 8 7 -0.000001347 -0.000002488 0.000004647 9 7 -0.000000154 0.000005530 0.000002198 10 6 0.000000047 -0.000000383 -0.000000260 11 6 0.000000479 -0.000000685 -0.000002174 12 6 -0.000000410 -0.000001967 0.000001168 13 6 0.000000187 -0.000000370 -0.000000720 14 6 0.000000954 0.000001054 -0.000003412 15 6 0.000000370 -0.000001086 -0.000001665 16 6 0.000000112 -0.000002062 -0.000001304 17 6 0.000000226 0.000001292 -0.000000535 18 6 0.000000130 -0.000000577 -0.000000909 19 6 0.000000299 -0.000002105 -0.000001710 20 6 0.000000291 0.000001304 -0.000000900 21 6 -0.000001082 -0.000003118 0.000003265 22 6 0.000000135 -0.000002508 -0.000001238 23 6 0.000000363 -0.000000391 -0.000001508 24 6 0.000000163 0.000000729 -0.000000244 25 6 -0.000001327 -0.000000640 0.000004919 26 6 0.000000061 0.000000077 -0.000000113 27 6 0.000000125 0.000002645 0.000000249 28 6 -0.000000017 0.000001331 0.000000433 29 6 0.000000123 0.000003882 0.000000925 30 6 0.000000008 0.000003229 0.000001019 31 6 -0.000000212 0.000004460 0.000001733 32 1 0.000000564 -0.000001985 -0.000002800 33 1 -0.000000537 -0.000001666 0.000001668 34 1 -0.000000384 -0.000003389 0.000000509 35 1 0.000000869 0.000002306 -0.000002747 36 1 0.000001037 0.000001336 -0.000003694 37 1 0.000001271 0.000000743 -0.000004745 38 1 -0.000000370 0.000001507 0.000001775 39 1 0.000000220 0.000002612 -0.000000097 40 1 0.000000302 -0.000003433 -0.000002166 41 1 0.000000399 0.000002623 -0.000000785 42 1 -0.000000979 -0.000004568 0.000002545 43 1 0.000000048 -0.000003437 -0.000001191 44 1 -0.000001491 0.000000348 0.000005953 45 1 0.000000027 -0.000001397 -0.000000535 46 1 0.000000171 0.000003120 0.000000178 47 1 -0.000000112 0.000000803 0.000000592 48 1 0.000000050 0.000005349 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000015 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.82D-11 DEPred=-3.05D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.53371710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.79135 -0.00000 0.00000 -0.00000 -0.00000 -0.79135 D7 1.33325 -0.00000 0.00000 -0.00000 -0.00000 1.33325 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.996139D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597295 2.605474 2 9 0 -3.552199 -0.914118 1.745973 3 9 0 -6.931264 -0.946175 -1.482615 4 8 0 -0.781813 0.289200 -1.229409 5 7 0 -2.155352 1.985556 0.792059 6 7 0 1.555552 -1.055258 0.244775 7 7 0 -1.943833 2.720330 -0.320303 8 7 0 -3.759646 3.467962 0.783503 9 7 0 8.629822 0.828504 -1.738338 10 6 0 -1.498923 -0.196710 -0.124162 11 6 0 -0.868840 -1.561520 0.269903 12 6 0 -1.356881 0.807935 1.038809 13 6 0 -2.968062 -0.400391 -0.484620 14 6 0 -0.773298 -2.487927 -0.938992 15 6 0 0.484344 -1.383558 0.891248 16 6 0 -3.928510 -0.752166 0.455797 17 6 0 -3.410407 -0.241525 -1.794937 18 6 0 2.646545 -0.947021 1.074613 19 6 0 -5.262375 -0.941278 0.156293 20 6 0 -4.740092 -0.422343 -2.148887 21 6 0 -3.247968 2.435151 1.424851 22 6 0 2.385734 -1.203338 2.393206 23 6 0 -5.644067 -0.769093 -1.162324 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930805 3.596655 -0.276112 26 6 0 5.115883 -0.571026 1.249863 27 6 0 4.003016 -0.208068 -0.854887 28 6 0 6.321954 -0.210215 0.681433 29 6 0 5.204995 0.153570 -1.433433 30 6 0 6.373623 0.155403 -0.667389 31 6 0 7.618541 0.526984 -1.258910 32 1 0 -1.530330 -1.997879 1.019771 33 1 0 -0.309806 1.097461 1.110619 34 1 0 -1.677522 0.381418 1.984449 35 1 0 -0.088048 -2.064607 -1.668723 36 1 0 -1.750468 -2.615703 -1.401900 37 1 0 -0.401996 -3.464933 -0.634821 38 1 0 -1.000102 1.231893 -1.316812 39 1 0 -2.680045 0.024212 -2.544442 40 1 0 -5.973702 -1.208797 0.922001 41 1 0 -5.077573 -0.298312 -3.166834 42 1 0 -3.619654 1.987715 2.331499 43 1 0 3.059520 -1.180679 3.232073 44 1 0 -3.048021 4.353612 -1.033063 45 1 0 5.093725 -0.861317 2.290949 46 1 0 3.092515 -0.211974 -1.435523 47 1 0 7.227132 -0.212401 1.271180 48 1 0 5.247077 0.436201 -2.475408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534359 4.239801 6.277421 0.000000 5 N 4.946609 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325659 8.661514 3.073119 4.828755 7 N 5.862464 4.479458 6.298308 2.843793 1.349808 8 N 7.011557 4.491326 5.888893 4.798316 2.184344 9 N 9.333278 12.789792 15.664044 9.440801 11.138296 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550767 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172314 6.371269 2.792284 4.991860 15 C 1.745330 4.152663 7.798575 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718342 3.279067 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235081 9.913316 4.311658 5.633654 19 C 6.509654 2.335064 2.339067 4.848679 4.315571 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788270 3.378354 5.783891 4.210953 1.340288 22 C 1.712068 5.980101 10.094284 5.038290 5.775307 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603882 11.055697 5.099755 6.617470 25 C 6.978931 4.982171 6.172246 4.057857 2.082776 26 C 4.700953 8.689044 12.358840 6.455199 7.721176 27 C 4.959420 8.021487 10.977127 4.825156 6.741654 28 C 6.071266 9.956285 13.448885 7.373211 8.757760 29 C 6.274981 9.377474 12.186083 5.991818 7.904662 30 C 6.752638 10.270839 13.375278 7.178721 8.844368 31 C 8.176439 11.657253 14.625904 8.403771 10.092715 32 H 2.792566 2.406213 6.044675 3.293906 4.038596 33 H 3.253326 3.868234 7.398987 2.520280 2.072735 34 H 3.180013 2.291222 6.433105 3.337617 2.055085 35 H 4.377392 4.998411 6.936507 2.492932 5.170397 36 H 4.823354 4.006337 5.443756 3.067003 5.113607 37 H 3.908481 4.700916 7.049413 3.819857 5.900684 38 H 5.137404 4.527605 6.320613 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905690 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645756 2.961085 5.841398 4.859873 2.124633 43 H 2.445002 6.781916 11.049844 6.068048 6.570662 44 H 7.934089 5.977141 6.585546 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945398 7.930981 46 H 4.880084 7.400483 10.050741 3.912042 6.109939 47 H 6.772712 10.812577 14.442367 8.405221 9.648397 48 H 7.094060 9.852445 12.296689 6.158054 8.238494 6 7 8 9 10 6 N 0.000000 7 N 5.178810 0.000000 8 N 7.000077 2.252669 0.000000 9 N 7.584628 10.834759 12.916088 0.000000 10 C 3.194219 2.957286 4.400517 10.307672 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547428 2.418460 3.593634 10.365674 1.543370 13 C 4.628602 3.288608 4.147155 11.730000 1.526363 14 C 2.979495 5.373906 6.881706 10.002816 2.537746 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496484 4.074248 4.236199 12.846184 2.558862 17 C 5.429856 3.619111 4.531072 12.087816 2.539147 18 C 1.374995 6.038777 7.785634 6.845786 4.380061 19 C 6.819455 4.964598 4.700317 14.132052 3.846636 20 C 6.765009 4.586849 4.969373 13.434574 3.828263 21 C 6.053870 2.197193 1.319030 12.396329 3.519274 22 C 2.308005 6.442317 7.885295 7.758007 4.737194 23 C 7.341413 5.155269 5.028909 14.374562 4.311337 24 C 2.445363 6.791908 8.700652 5.379526 5.486838 25 C 6.483750 1.320611 1.351415 11.977014 4.057462 26 C 3.731037 7.945945 9.762476 4.820352 6.766367 27 C 2.813728 6.650286 8.743937 4.823101 5.550263 28 C 4.860386 8.826936 10.732104 3.501497 7.862269 29 C 4.194767 7.676787 9.811462 3.503990 6.839547 30 C 5.050895 8.710878 10.759241 2.586587 7.899117 31 C 6.443942 9.855494 11.928284 1.159075 9.216265 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977154 2.711325 4.198532 9.386472 2.147921 34 H 3.942496 3.294436 3.912066 10.968152 2.193712 35 H 2.716925 5.306392 7.078373 9.185652 2.804509 36 H 4.009526 5.447981 6.769326 10.941946 2.747256 37 H 3.226797 6.382292 7.832655 10.061068 3.485010 38 H 3.768419 2.024624 4.126307 9.647582 1.926692 39 H 5.185101 3.571814 4.909193 11.367048 2.702149 40 H 7.561209 5.763783 5.176224 14.983021 4.705574 41 H 7.497359 5.199544 5.614883 13.827617 4.698394 42 H 6.355853 3.221359 2.146397 12.959823 3.911456 43 H 3.346880 7.271230 8.608506 7.731110 5.745600 44 H 7.216760 2.096394 2.142592 12.218666 4.891957 45 H 4.091834 8.317094 9.969815 5.620910 7.052479 46 H 2.428329 5.933542 8.088146 5.642346 4.775060 47 H 5.825009 9.759115 11.597077 3.479686 8.836926 48 H 4.821949 7.846713 10.046548 3.484271 7.171990 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371335 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429974 5.995702 5.366323 22 C 3.902430 4.459459 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492469 24 C 4.914444 5.501167 6.979116 5.285138 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621386 8.269686 6.568717 4.715927 27 C 5.179958 5.774672 6.983553 5.293204 4.100221 28 C 7.328226 7.754279 9.364840 7.626031 5.958057 29 C 6.537152 7.042612 8.246574 6.554538 5.481920 30 C 7.501973 7.943400 9.359989 7.624922 6.283419 31 C 8.873261 9.269124 10.655314 8.922724 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146343 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688821 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878436 40 H 5.158417 5.039433 3.415549 5.669539 6.460483 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941076 2.860607 3.749420 6.231310 5.502963 43 H 4.934725 5.316916 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334594 6.779718 8.538655 6.892049 4.845440 46 H 4.519080 5.192269 6.137614 4.513426 3.686330 47 H 8.268460 8.647564 10.346987 8.606379 6.854279 48 H 6.995145 7.490004 8.494211 6.867023 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400175 4.190228 6.804927 4.131264 4.812828 22 C 6.620180 7.215323 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705525 1.466535 9.215932 9.074610 25 C 4.521432 4.155535 7.319582 5.120159 4.788858 26 C 9.080991 9.059636 2.503940 10.442281 10.426594 27 C 8.057483 7.472861 2.471646 9.349201 8.840944 28 C 10.267260 10.042522 3.769099 11.619247 11.420358 29 C 9.370723 8.632030 3.747968 10.643860 9.987408 30 C 10.402844 9.856783 4.259228 11.716553 11.226901 31 C 11.743544 11.068679 5.686719 13.041342 12.426951 32 H 2.760640 3.813404 4.307388 3.973684 4.777581 33 H 4.116421 4.455206 3.594609 5.440141 5.706279 34 H 2.947666 4.204130 4.614120 4.235900 5.206711 35 H 4.580964 3.791784 4.031487 5.600555 4.956723 36 H 3.415798 2.923457 5.315199 4.191081 3.782416 37 H 4.580922 4.559250 4.307627 5.533352 5.510792 38 H 3.956539 2.865159 4.874896 5.005965 4.173293 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694760 7.032616 4.001131 5.209379 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390819 4.671944 8.060216 5.861211 5.188249 45 H 9.207628 9.455097 2.734137 10.574117 10.798556 46 H 7.291343 6.512914 2.653294 8.536390 7.867838 47 H 11.198416 11.070644 4.643284 12.560335 12.448108 48 H 9.705440 8.710590 4.612886 10.921167 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764656 8.792501 0.000000 24 C 7.847686 2.534265 9.728025 0.000000 25 C 2.083977 7.644003 5.216025 8.073981 0.000000 26 C 8.889416 3.026676 11.028799 1.398222 9.189524 27 C 8.047395 3.762483 9.668272 1.398191 7.930244 28 C 9.956607 4.405711 12.120126 2.416767 10.051005 29 C 9.210210 4.942934 10.891600 2.416757 8.909852 30 C 10.106915 5.207368 12.063355 2.792942 9.928127 31 C 11.354501 6.611675 13.326137 4.220453 11.030752 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768905 6.091357 4.608016 3.877967 34 H 2.645235 4.380477 5.192238 5.890000 4.125361 35 H 6.308970 4.833285 5.727490 4.808710 6.486179 36 H 5.978642 5.788417 4.315957 6.336002 6.422927 37 H 6.866789 4.696296 5.918202 5.337351 7.509299 38 H 3.743988 5.581977 5.059073 5.562395 3.225333 39 H 4.678723 7.179789 3.365265 7.308238 4.239169 40 H 4.578301 8.487911 2.155553 9.943335 5.812664 41 H 5.648260 9.350618 2.135559 9.735986 5.304305 42 H 1.077201 6.800832 4.889278 8.190660 3.140515 43 H 7.491641 1.076197 9.758718 2.940267 8.426997 44 H 3.124390 8.493804 5.744413 8.685470 1.076893 45 H 9.011141 2.731419 11.279795 2.155350 9.531862 46 H 7.442494 4.017651 8.758589 2.137561 7.220129 47 H 10.805594 5.067547 13.111049 3.397111 10.958408 48 H 9.558954 5.880373 11.036029 3.397147 9.038978 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363946 33 H 5.678146 4.916102 6.773069 6.146232 6.979757 34 H 6.899067 6.377918 8.126469 7.687839 8.479638 35 H 6.150595 4.565728 7.074611 5.743864 6.905382 36 H 7.639328 6.260871 8.677018 7.486543 8.615068 37 H 6.509510 5.482676 7.585329 6.720840 7.682246 38 H 6.873399 5.226667 7.725617 6.299175 7.480134 39 H 8.690659 6.897235 9.565418 7.963977 9.247132 40 H 11.112747 10.183010 12.338484 11.505102 12.523723 41 H 11.112521 9.370717 12.031880 10.437436 11.729577 42 H 9.166608 8.548662 10.314513 9.767970 10.593219 43 H 2.920524 4.305740 4.253356 5.305678 5.289063 44 H 9.803731 8.399868 10.562407 9.268922 10.321146 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294505 3.328522 0.000000 34 H 9.846693 2.571638 1.773962 0.000000 35 H 8.140996 3.051660 4.215755 4.674947 0.000000 36 H 9.883080 2.508916 4.709124 4.522767 1.771593 37 H 8.980752 2.482551 4.885744 4.825138 1.768737 38 H 8.647616 4.021465 2.527252 3.475705 3.438400 39 H 10.390682 4.256091 4.486577 4.652258 3.442165 40 H 13.875100 4.513952 6.118343 4.702631 6.487309 41 H 12.865170 5.744486 6.555638 6.209516 5.500863 42 H 11.887885 4.687309 3.638433 2.544113 6.700398 43 H 6.623421 5.160313 4.587249 5.141623 5.891207 44 H 11.334445 6.845359 4.764001 5.173197 7.096410 45 H 4.572043 6.840012 5.867550 6.891162 6.631566 46 H 4.589354 5.530698 4.446712 5.899286 3.688172 47 H 2.664816 8.941156 7.651598 8.952890 8.098491 48 H 2.666825 8.004640 6.646488 8.236710 5.947128 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583698 2.405780 0.000000 40 H 5.021515 6.209489 5.975445 4.938088 0.000000 41 H 4.422095 6.188666 4.731794 2.497905 4.283760 42 H 6.214788 6.991691 4.554503 5.339758 4.212590 43 H 6.831471 5.670343 6.556934 8.231799 9.323965 44 H 7.098665 8.263757 3.744278 4.600368 6.581966 45 H 7.972326 6.748474 7.384591 9.197645 11.157181 46 H 5.406804 4.840917 4.341469 5.882851 9.420608 47 H 9.670497 8.509724 8.744773 10.619186 13.242988 48 H 7.709226 7.107646 6.403336 7.938121 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130507 0.000000 43 H 10.389267 7.447222 0.000000 44 H 5.505675 4.152652 9.280184 0.000000 45 H 11.556801 9.167420 2.264000 10.224116 0.000000 46 H 8.351959 8.005142 4.767173 7.662423 4.279379 47 H 13.080868 11.118343 4.706554 11.477664 2.452029 48 H 10.373811 10.204532 6.322582 9.286286 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326527929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928168408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2504 2054. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000003334 -0.000002086 2 9 0.000000120 -0.000003736 -0.000001427 3 9 0.000000406 -0.000000414 -0.000001891 4 8 -0.000000040 0.000001500 0.000000498 5 7 -0.000000818 -0.000001731 0.000002513 6 7 0.000000272 0.000000242 -0.000001295 7 7 -0.000001108 -0.000000261 0.000003955 8 7 -0.000001562 -0.000002281 0.000004721 9 7 -0.000000289 0.000005488 0.000002262 10 6 0.000000005 -0.000000369 -0.000000232 11 6 0.000000470 -0.000000673 -0.000002163 12 6 -0.000000437 -0.000001917 0.000001169 13 6 0.000000158 -0.000000387 -0.000000801 14 6 0.000000930 0.000001044 -0.000003404 15 6 0.000000297 -0.000001146 -0.000001631 16 6 0.000000241 -0.000002025 -0.000001391 17 6 0.000000251 0.000001291 -0.000000462 18 6 0.000000223 -0.000000572 -0.000000732 19 6 0.000000223 -0.000002124 -0.000001702 20 6 0.000000349 0.000001318 -0.000000905 21 6 -0.000000918 -0.000003388 0.000003306 22 6 0.000000081 -0.000002553 -0.000001241 23 6 0.000000422 -0.000000375 -0.000001532 24 6 0.000000158 0.000000724 -0.000000229 25 6 -0.000001014 -0.000000817 0.000004709 26 6 0.000000031 0.000000082 -0.000000090 27 6 0.000000054 0.000002608 0.000000276 28 6 -0.000000087 0.000001262 0.000000694 29 6 -0.000000079 0.000003865 0.000000780 30 6 -0.000000148 0.000003165 0.000001128 31 6 0.000000391 0.000004651 0.000001441 32 1 0.000000588 -0.000001985 -0.000002808 33 1 -0.000000580 -0.000001685 0.000001671 34 1 -0.000000374 -0.000003389 0.000000523 35 1 0.000000878 0.000002310 -0.000002759 36 1 0.000001052 0.000001339 -0.000003690 37 1 0.000001274 0.000000739 -0.000004750 38 1 -0.000000333 0.000001451 0.000001773 39 1 0.000000182 0.000002600 -0.000000066 40 1 0.000000289 -0.000003444 -0.000002135 41 1 0.000000394 0.000002623 -0.000000771 42 1 -0.000001031 -0.000004583 0.000002603 43 1 0.000000031 -0.000003439 -0.000001233 44 1 -0.000001534 0.000000404 0.000005949 45 1 0.000000031 -0.000001373 -0.000000548 46 1 0.000000159 0.000003111 0.000000152 47 1 -0.000000052 0.000000824 0.000000601 48 1 0.000000079 0.000005360 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005949 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000048 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.99255217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.237521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597280 2.605473 2 9 0 -3.552203 -0.914140 1.745966 3 9 0 -6.931259 -0.946178 -1.482632 4 8 0 -0.781813 0.289218 -1.229397 5 7 0 -2.155365 1.985554 0.792077 6 7 0 1.555556 -1.055254 0.244772 7 7 0 -1.943839 2.720340 -0.320276 8 7 0 -3.759666 3.467953 0.783520 9 7 0 8.629834 0.828467 -1.738351 10 6 0 -1.498925 -0.196704 -0.124156 11 6 0 -0.868837 -1.561514 0.269901 12 6 0 -1.356892 0.807934 1.038823 13 6 0 -2.968062 -0.400388 -0.484620 14 6 0 -0.773294 -2.487913 -0.939001 15 6 0 0.484346 -1.383551 0.891245 16 6 0 -3.928511 -0.752176 0.455790 17 6 0 -3.410405 -0.241509 -1.794936 18 6 0 2.646548 -0.947015 1.074610 19 6 0 -5.262375 -0.941291 0.156281 20 6 0 -4.740088 -0.422329 -2.148892 21 6 0 -3.247990 2.435137 1.424862 22 6 0 2.385735 -1.203327 2.393205 23 6 0 -5.644064 -0.769094 -1.162335 24 6 0 3.940044 -0.573321 0.493279 25 6 0 -2.930816 3.596660 -0.276086 26 6 0 5.115879 -0.570978 1.249871 27 6 0 4.003030 -0.208123 -0.854906 28 6 0 6.321952 -0.210177 0.681439 29 6 0 5.205011 0.153505 -1.433454 30 6 0 6.373632 0.155384 -0.667398 31 6 0 7.618552 0.526955 -1.258921 32 1 0 -1.530325 -1.997879 1.019766 33 1 0 -0.309819 1.097463 1.110641 34 1 0 -1.677537 0.381409 1.984459 35 1 0 -0.088047 -2.064585 -1.668730 36 1 0 -1.750464 -2.615691 -1.401907 37 1 0 -0.401987 -3.464919 -0.634836 38 1 0 -1.000101 1.231912 -1.316791 39 1 0 -2.680042 0.024240 -2.544437 40 1 0 -5.973702 -1.208822 0.921985 41 1 0 -5.077566 -0.298288 -3.166838 42 1 0 -3.619684 1.987690 2.331502 43 1 0 3.059522 -1.180668 3.232071 44 1 0 -3.048027 4.353624 -1.033031 45 1 0 5.093713 -0.861221 2.290970 46 1 0 3.092536 -0.212063 -1.435552 47 1 0 7.227123 -0.212325 1.271196 48 1 0 5.247101 0.436092 -2.475441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710927 4.673638 0.000000 4 O 4.534349 4.239801 6.277421 0.000000 5 N 4.946598 3.356976 6.048018 2.974989 0.000000 6 N 2.557928 5.325664 8.661515 3.073120 4.828767 7 N 5.862449 4.479468 6.298316 2.843793 1.349808 8 N 7.011549 4.491334 5.888887 4.798312 2.184344 9 N 9.333280 12.789808 15.664047 9.440812 11.138332 10 C 3.794049 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340581 2.383416 3.809135 12 C 3.550757 2.878364 6.364605 2.396790 1.444033 13 C 4.967943 2.362345 4.123208 2.410380 2.825447 14 C 3.952974 4.172307 6.371265 2.792285 4.991859 15 C 1.745331 4.152665 7.798576 2.983025 4.281213 16 C 5.202571 1.353659 3.579332 3.718342 3.279070 17 C 6.194438 3.607011 3.604234 2.740620 3.636973 18 C 2.535220 6.235087 9.913317 4.311656 5.633662 19 C 6.509655 2.335064 2.339067 4.848679 4.315573 20 C 7.344469 4.101569 2.349372 4.125495 4.596520 21 C 5.788263 3.378359 5.783881 4.210948 1.340288 22 C 1.712068 5.980105 10.094286 5.038282 5.775306 23 C 7.453294 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603890 11.055698 5.099757 6.617487 25 C 6.978918 4.982181 6.172250 4.057854 2.082776 26 C 4.700953 8.689046 12.358838 6.455190 7.721168 27 C 4.959422 8.021505 10.977133 4.825175 6.741706 28 C 6.071266 9.956290 13.448884 7.373206 8.757761 29 C 6.274982 9.377493 12.186089 5.991838 7.904716 30 C 6.752640 10.270852 13.375281 7.178728 8.844398 31 C 8.176441 11.657267 14.625907 8.403781 10.092748 32 H 2.792566 2.406210 6.044680 3.293906 4.038596 33 H 3.253309 3.868235 7.398986 2.520281 2.072735 34 H 3.180009 2.291222 6.433102 3.337617 2.055085 35 H 4.377397 4.998404 6.936498 2.492932 5.170396 36 H 4.823357 4.006325 5.443751 3.067008 5.113606 37 H 3.908490 4.700910 7.049411 3.819858 5.900684 38 H 5.137388 4.527609 6.320618 0.971575 2.519908 39 H 6.387568 4.477586 4.487982 2.324396 3.905684 40 H 6.925848 2.574770 2.601553 5.816208 4.980021 41 H 8.292877 5.180893 2.586984 4.748930 5.424777 42 H 5.645754 2.961085 5.841381 4.859868 2.124633 43 H 2.445001 6.781921 11.049847 6.068040 6.570661 44 H 7.934075 5.977153 6.585555 4.657648 3.120195 45 H 4.433384 8.663239 12.603462 6.945380 7.930949 46 H 4.880086 7.400508 10.050751 3.912079 6.110018 47 H 6.772711 10.812577 14.442364 8.405211 9.648384 48 H 7.094062 9.852469 12.296698 6.158084 8.238568 6 7 8 9 10 6 N 0.000000 7 N 5.178817 0.000000 8 N 7.000088 2.252669 0.000000 9 N 7.584629 10.834791 12.916131 0.000000 10 C 3.194224 2.957288 4.400515 10.307685 0.000000 11 C 2.476815 4.454010 5.823764 9.998492 1.554026 12 C 3.547441 2.418461 3.593634 10.365704 1.543369 13 C 4.628604 3.288614 4.147153 11.730010 1.526363 14 C 2.979491 5.373908 6.881702 10.002807 2.537745 15 C 1.293521 4.919938 6.446731 8.840632 2.524483 16 C 5.496487 4.074257 4.236202 12.846195 2.558862 17 C 5.429858 3.619114 4.531062 12.087821 2.539147 18 C 1.374995 6.038778 7.785643 6.845788 4.380063 19 C 6.819457 4.964608 4.700319 14.132061 3.846636 20 C 6.765009 4.586852 4.969362 13.434577 3.828263 21 C 6.053882 2.197193 1.319030 12.396371 3.519271 22 C 2.308005 6.442309 7.885296 7.758010 4.737191 23 C 7.341414 5.155277 5.028904 14.374567 4.311337 24 C 2.445363 6.791918 8.700670 5.379528 5.486843 25 C 6.483758 1.320611 1.351415 11.977050 4.057462 26 C 3.731039 7.945927 9.762467 4.820353 6.766363 27 C 2.813726 6.650336 8.743994 4.823102 5.550283 28 C 4.860387 8.826928 10.732105 3.501498 7.862269 29 C 4.194766 7.676840 9.811523 3.503990 6.839567 30 C 5.050896 8.710901 10.759275 2.586587 7.899128 31 C 6.443943 9.855522 11.928323 1.159075 9.216277 32 H 3.318406 4.922225 5.907715 10.900655 2.133958 33 H 2.977170 2.711323 4.198532 9.386507 2.147921 34 H 3.942512 3.294437 3.912067 10.968185 2.193712 35 H 2.716922 5.306392 7.078367 9.185644 2.804508 36 H 4.009524 5.447985 6.769321 10.941938 2.747256 37 H 3.226789 6.382294 7.832653 10.061049 3.485010 38 H 3.768419 2.024624 4.126304 9.647597 1.926692 39 H 5.185101 3.571812 4.909180 11.367051 2.702150 40 H 7.561212 5.763794 5.176229 14.983031 4.705574 41 H 7.497359 5.199546 5.614869 13.827617 4.698394 42 H 6.355868 3.221359 2.146397 12.959869 3.911451 43 H 3.346880 7.271221 8.608508 7.731113 5.745597 44 H 7.216766 2.096394 2.142592 12.218701 4.891958 45 H 4.091838 8.317050 9.969778 5.620910 7.052468 46 H 2.428325 5.933624 8.088230 5.642346 4.775092 47 H 5.825011 9.759091 11.597060 3.479687 8.836921 48 H 4.821947 7.846791 10.046634 3.484271 7.172018 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062879 0.000000 15 C 1.499615 2.866103 3.844312 2.480136 0.000000 16 C 3.170360 3.063836 1.389456 3.861815 4.479014 17 C 3.530656 3.653551 1.392063 3.568376 4.867126 18 C 3.658292 4.371345 5.852678 4.257266 2.213436 19 C 4.438554 4.369378 2.442786 4.872733 5.810385 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792444 2.524493 3.429968 5.995697 5.366326 22 C 3.902430 4.459459 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169973 6.492470 24 C 4.914444 5.501183 6.979120 5.285134 3.571652 25 C 5.581810 3.461678 4.002657 6.489713 6.150487 26 C 6.144781 6.621383 8.269684 6.568726 4.715929 27 C 5.179956 5.774716 6.983567 5.293183 4.100221 28 C 7.328228 7.754284 9.364840 7.626035 5.958059 29 C 6.537151 7.042656 8.246588 6.554518 5.481920 30 C 7.501974 7.943425 9.359996 7.624915 6.283420 31 C 8.873262 9.269152 10.655323 8.922716 7.692213 32 H 1.090999 2.811232 2.623403 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155810 2.614243 34 H 2.714526 1.085801 2.893615 4.194911 2.997322 35 H 2.149651 4.146344 3.530744 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728846 38 H 3.215283 2.419911 2.688825 3.745832 3.730905 39 H 3.703454 3.899314 2.122760 3.538929 4.878436 40 H 5.158415 5.039433 3.415549 5.669531 6.460485 41 H 5.578559 5.723174 3.413902 5.318316 6.969986 42 H 4.941073 2.860607 3.749409 6.231303 5.502969 43 H 4.934724 5.316915 7.124212 5.813536 3.485994 44 H 6.437030 4.441220 4.786207 7.210401 7.006831 45 H 6.334599 6.779695 8.538647 6.892069 4.845444 46 H 4.519077 5.192334 6.137636 4.513390 3.686329 47 H 8.268463 8.647557 10.346983 8.606390 6.854281 48 H 6.995143 7.490063 8.494231 6.866994 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606988 6.739340 0.000000 19 C 1.380096 2.779701 7.962061 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190216 6.804939 4.131260 4.812815 22 C 6.620182 7.215321 1.368360 7.972834 8.486339 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870676 7.705526 1.466535 9.215936 9.074611 25 C 4.521439 4.155532 7.319586 5.120167 4.788856 26 C 9.080991 9.059632 2.503941 10.442281 10.426590 27 C 8.057497 7.472870 2.471647 9.349212 8.840950 28 C 10.267262 10.042519 3.769099 11.619249 11.420355 29 C 9.370738 8.632039 3.747968 10.643872 9.987414 30 C 10.402853 9.856786 4.259229 11.716561 11.226902 31 C 11.743555 11.068683 5.686720 13.041351 12.426954 32 H 2.760641 3.813409 4.307388 3.973686 4.777586 33 H 4.116421 4.455205 3.594620 5.440141 5.706278 34 H 2.947664 4.204127 4.614135 4.235898 5.206707 35 H 4.580956 3.791780 4.031487 5.600546 4.956717 36 H 3.415789 2.923459 5.315198 4.191072 3.782416 37 H 4.580918 4.559252 4.307623 5.533347 5.510793 38 H 3.956543 2.865162 4.874891 5.005969 4.173297 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625575 1.078824 3.401567 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334747 4.694744 7.032633 4.001119 5.209360 43 H 7.531530 8.246986 2.209022 8.875345 9.505985 44 H 5.390829 4.671944 8.060217 5.861222 5.188251 45 H 9.207622 9.455089 2.734138 10.574113 10.798549 46 H 7.291364 6.512930 2.653295 8.536407 7.867850 47 H 11.198415 11.070638 4.643284 12.560334 12.448102 48 H 9.705459 8.710604 4.612887 10.921182 10.029330 21 22 23 24 25 21 C 0.000000 22 C 6.776058 0.000000 23 C 4.764646 8.792502 0.000000 24 C 7.847706 2.534265 9.728027 0.000000 25 C 2.083977 7.643997 5.216029 8.073993 0.000000 26 C 8.889413 3.026675 11.028797 1.398222 9.189508 27 C 8.047450 3.762485 9.668280 1.398192 7.930298 28 C 9.956613 4.405711 12.120125 2.416767 10.050998 29 C 9.210268 4.942937 10.891608 2.416758 8.909910 30 C 10.106949 5.207370 12.063359 2.792943 9.928154 31 C 11.354540 6.611677 13.326142 4.220455 11.030785 32 H 4.771384 4.225302 4.816049 5.677279 5.910962 33 H 3.243602 3.768901 6.091356 4.608035 3.877966 34 H 2.645235 4.380484 5.192235 5.890020 4.125361 35 H 6.308965 4.833288 5.727482 4.808708 6.486176 36 H 5.978634 5.788419 4.315951 6.336000 6.422927 37 H 6.866786 4.696299 5.918200 5.337342 7.509298 38 H 3.743984 5.581965 5.059078 5.562396 3.225331 39 H 4.678710 7.179785 3.365265 7.308237 4.239161 40 H 4.578300 8.487915 2.155553 9.943340 5.812674 41 H 5.648245 9.350617 2.135559 9.735985 5.304300 42 H 1.077201 6.800842 4.889261 8.190685 3.140516 43 H 7.491646 1.076197 9.758719 2.940267 8.426991 44 H 3.124390 8.493795 5.744421 8.685479 1.076893 45 H 9.011111 2.731416 11.279790 2.155350 9.531817 46 H 7.442573 4.017654 8.758602 2.137561 7.220214 47 H 10.805585 5.067546 13.111046 3.397111 10.958383 48 H 9.559033 5.880376 11.036040 3.397148 9.039063 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398452 1.397325 0.000000 31 C 3.709834 3.711545 2.447353 2.448491 1.427513 32 H 6.801546 6.110290 8.060310 7.484083 8.363946 33 H 5.678141 4.916157 6.773073 6.146286 6.979788 34 H 6.899070 6.377961 8.126479 7.687882 8.479666 35 H 6.150605 4.565707 7.074618 5.743844 6.905376 36 H 7.639336 6.260854 8.677023 7.486527 8.615062 37 H 6.509521 5.482639 7.585333 6.720804 7.682230 38 H 6.873382 5.226697 7.725607 6.299206 7.480144 39 H 8.690653 6.897243 9.565413 7.963985 9.247133 40 H 11.112748 10.183021 12.338487 11.505114 12.523731 41 H 11.112516 9.370720 12.031875 10.437439 11.729576 42 H 9.166612 8.548717 10.314526 9.768028 10.593257 43 H 2.920522 4.305744 4.253355 5.305683 5.289066 44 H 9.803709 8.399921 10.562395 9.268979 10.321170 45 H 1.081027 3.393032 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080447 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294539 3.328519 0.000000 34 H 9.846724 2.571637 1.773962 0.000000 35 H 8.140989 3.051660 4.215760 4.674949 0.000000 36 H 9.883073 2.508915 4.709126 4.522765 1.771593 37 H 8.980735 2.482551 4.885746 4.825140 1.768737 38 H 8.647630 4.021465 2.527250 3.475704 3.438399 39 H 10.390684 4.256096 4.486576 4.652255 3.442163 40 H 13.875109 4.513953 6.118342 4.702629 6.487300 41 H 12.865170 5.744492 6.555636 6.209513 5.500857 42 H 11.887928 4.687305 3.638435 2.544113 6.700391 43 H 6.623425 5.160312 4.587244 5.141629 5.891210 44 H 11.334475 6.845362 4.764000 5.173198 7.096407 45 H 4.572043 6.840017 5.867519 6.891147 6.631588 46 H 4.589355 5.530693 4.446794 5.899345 3.688132 47 H 2.664817 8.941159 7.651589 8.952890 8.098503 48 H 2.666826 8.004636 6.646560 8.236765 5.947098 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921012 4.783620 0.000000 39 H 3.023031 4.583703 2.405782 0.000000 40 H 5.021503 6.209482 5.975450 4.938088 0.000000 41 H 4.422098 6.188669 4.731798 2.497905 4.283761 42 H 6.214776 6.991686 4.554498 5.339742 4.212580 43 H 6.831472 5.670345 6.556922 8.231795 9.323970 44 H 7.098668 8.263758 3.744277 4.600362 6.581980 45 H 7.972345 6.748504 7.384559 9.197634 11.157178 46 H 5.406774 4.840858 4.341525 5.882866 9.420625 47 H 9.670508 8.509739 8.744754 10.619178 13.242988 48 H 7.709200 7.107595 6.403384 7.938134 11.838693 41 42 43 44 45 41 H 0.000000 42 H 6.130486 0.000000 43 H 10.389266 7.447235 0.000000 44 H 5.505674 4.152652 9.280175 0.000000 45 H 11.556795 9.167400 2.263991 10.224066 0.000000 46 H 8.351967 8.005217 4.767179 7.662508 4.279379 47 H 13.080861 11.118342 4.706551 11.477633 2.452028 48 H 10.373818 10.204608 6.322588 9.286374 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890155 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7321010434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6922650918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1737. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000003573 -0.000001981 2 9 0.000000062 -0.000003696 -0.000001651 3 9 0.000000562 -0.000000390 -0.000001835 4 8 0.000000089 0.000001333 0.000000463 5 7 -0.000000843 -0.000002105 0.000002959 6 7 0.000000591 0.000000168 -0.000000985 7 7 -0.000000788 -0.000000383 0.000003465 8 7 -0.000001085 -0.000002843 0.000004405 9 7 0.000000091 0.000005644 0.000002087 10 6 0.000000086 -0.000000377 -0.000000391 11 6 0.000000515 -0.000000714 -0.000002088 12 6 -0.000000380 -0.000001944 0.000001139 13 6 0.000000198 -0.000000351 -0.000000572 14 6 0.000000982 0.000001006 -0.000003426 15 6 0.000000354 -0.000000965 -0.000001665 16 6 -0.000000050 -0.000002144 -0.000001065 17 6 0.000000245 0.000001296 -0.000000632 18 6 0.000000126 -0.000000586 -0.000001248 19 6 0.000000543 -0.000002068 -0.000001590 20 6 0.000000237 0.000001303 -0.000000953 21 6 -0.000001273 -0.000002651 0.000003204 22 6 0.000000297 -0.000002306 -0.000001477 23 6 0.000000157 -0.000000424 -0.000001561 24 6 0.000000049 0.000000704 -0.000000255 25 6 -0.000001788 -0.000000276 0.000005390 26 6 -0.000000118 0.000000036 -0.000000204 27 6 0.000000228 0.000002669 0.000000368 28 6 0.000000097 0.000001356 0.000000333 29 6 0.000000066 0.000003893 0.000001030 30 6 0.000000042 0.000003287 0.000000913 31 6 -0.000000710 0.000004245 0.000001976 32 1 0.000000544 -0.000001970 -0.000002828 33 1 -0.000000488 -0.000001642 0.000001668 34 1 -0.000000411 -0.000003408 0.000000507 35 1 0.000000872 0.000002310 -0.000002747 36 1 0.000001023 0.000001333 -0.000003697 37 1 0.000001262 0.000000762 -0.000004743 38 1 -0.000000439 0.000001539 0.000001781 39 1 0.000000273 0.000002629 -0.000000136 40 1 0.000000286 -0.000003418 -0.000002212 41 1 0.000000403 0.000002617 -0.000000816 42 1 -0.000000915 -0.000004545 0.000002523 43 1 0.000000095 -0.000003431 -0.000001092 44 1 -0.000001408 0.000000239 0.000005958 45 1 0.000000047 -0.000001439 -0.000000516 46 1 0.000000259 0.000003145 0.000000226 47 1 -0.000000110 0.000000775 0.000000590 48 1 0.000000055 0.000005361 0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000085 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.27D-11 DEPred=-9.24D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.20350532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27004 0.72996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01342 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00398 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12856 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 -0.00000 -0.00000 -0.00689 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D118 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.008737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597291 2.605474 2 9 0 -3.552201 -0.914124 1.745971 3 9 0 -6.931262 -0.946175 -1.482621 4 8 0 -0.781813 0.289205 -1.229406 5 7 0 -2.155355 1.985556 0.792064 6 7 0 1.555553 -1.055257 0.244774 7 7 0 -1.943835 2.720332 -0.320296 8 7 0 -3.759651 3.467960 0.783509 9 7 0 8.629825 0.828495 -1.738342 10 6 0 -1.498924 -0.196709 -0.124161 11 6 0 -0.868839 -1.561518 0.269902 12 6 0 -1.356884 0.807934 1.038813 13 6 0 -2.968062 -0.400390 -0.484620 14 6 0 -0.773297 -2.487923 -0.938995 15 6 0 0.484345 -1.383556 0.891247 16 6 0 -3.928510 -0.752169 0.455795 17 6 0 -3.410407 -0.241520 -1.794937 18 6 0 2.646545 -0.947019 1.074612 19 6 0 -5.262375 -0.941281 0.156290 20 6 0 -4.740091 -0.422339 -2.148889 21 6 0 -3.247973 2.435147 1.424855 22 6 0 2.385734 -1.203335 2.393206 23 6 0 -5.644066 -0.769093 -1.162327 24 6 0 3.940041 -0.573321 0.493282 25 6 0 -2.930808 3.596656 -0.276104 26 6 0 5.115882 -0.571013 1.249865 27 6 0 4.003020 -0.208083 -0.854892 28 6 0 6.321953 -0.210204 0.681435 29 6 0 5.204999 0.153552 -1.433439 30 6 0 6.373625 0.155398 -0.667391 31 6 0 7.618544 0.526976 -1.258913 32 1 0 -1.530329 -1.997879 1.019769 33 1 0 -0.309810 1.097461 1.110626 34 1 0 -1.677527 0.381415 1.984452 35 1 0 -0.088048 -2.064601 -1.668725 36 1 0 -1.750467 -2.615700 -1.401902 37 1 0 -0.401994 -3.464929 -0.634825 38 1 0 -1.000102 1.231898 -1.316806 39 1 0 -2.680044 0.024219 -2.544441 40 1 0 -5.973702 -1.208804 0.921996 41 1 0 -5.077571 -0.298305 -3.166836 42 1 0 -3.619661 1.987709 2.331501 43 1 0 3.059521 -1.180676 3.232073 44 1 0 -3.048022 4.353616 -1.033054 45 1 0 5.093721 -0.861290 2.290955 46 1 0 3.092520 -0.211999 -1.435531 47 1 0 7.227129 -0.212380 1.271184 48 1 0 5.247083 0.436171 -2.475418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534357 4.239801 6.277421 0.000000 5 N 4.946606 3.356972 6.048018 2.974990 0.000000 6 N 2.557928 5.325661 8.661514 3.073119 4.828758 7 N 5.862460 4.479461 6.298310 2.843793 1.349808 8 N 7.011555 4.491329 5.888892 4.798315 2.184344 9 N 9.333279 12.789797 15.664044 9.440804 11.138306 10 C 3.794054 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550764 2.878363 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952970 4.172312 6.371268 2.792284 4.991859 15 C 1.745330 4.152664 7.798575 2.983028 4.281211 16 C 5.202572 1.353659 3.579331 3.718342 3.279068 17 C 6.194439 3.607011 3.604234 2.740620 3.636976 18 C 2.535220 6.235083 9.913316 4.311657 5.633656 19 C 6.509654 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596523 21 C 5.788268 3.378356 5.783889 4.210952 1.340288 22 C 1.712068 5.980102 10.094285 5.038288 5.775307 23 C 7.453293 3.585406 1.338215 4.976546 4.855805 24 C 3.974140 7.603884 11.055697 5.099755 6.617475 25 C 6.978928 4.982174 6.172247 4.057856 2.082776 26 C 4.700953 8.689045 12.358839 6.455196 7.721173 27 C 4.959420 8.021492 10.977128 4.825161 6.741669 28 C 6.071266 9.956287 13.448885 7.373209 8.757760 29 C 6.274981 9.377480 12.186085 5.991823 7.904677 30 C 6.752639 10.270843 13.375279 7.178722 8.844376 31 C 8.176440 11.657257 14.625905 8.403773 10.092724 32 H 2.792566 2.406212 6.044677 3.293906 4.038596 33 H 3.253322 3.868234 7.398987 2.520280 2.072735 34 H 3.180012 2.291222 6.433104 3.337617 2.055085 35 H 4.377394 4.998409 6.936504 2.492932 5.170397 36 H 4.823355 4.006334 5.443755 3.067005 5.113607 37 H 3.908483 4.700914 7.049413 3.819857 5.900684 38 H 5.137400 4.527606 6.320613 0.971575 2.519909 39 H 6.387570 4.477586 4.487982 2.324396 3.905689 40 H 6.925847 2.574770 2.601553 5.816208 4.980019 41 H 8.292877 5.180893 2.586984 4.748930 5.424781 42 H 5.645756 2.961086 5.841396 4.859872 2.124633 43 H 2.445001 6.781918 11.049845 6.068046 6.570662 44 H 7.934085 5.977145 6.585548 4.657649 3.120195 45 H 4.433384 8.663242 12.603464 6.945393 7.930972 46 H 4.880084 7.400490 10.050743 3.912052 6.109961 47 H 6.772712 10.812577 14.442366 8.405218 9.648393 48 H 7.094061 9.852452 12.296691 6.158062 8.238514 6 7 8 9 10 6 N 0.000000 7 N 5.178812 0.000000 8 N 7.000080 2.252669 0.000000 9 N 7.584629 10.834768 12.916099 0.000000 10 C 3.194221 2.957286 4.400517 10.307675 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547432 2.418460 3.593634 10.365683 1.543370 13 C 4.628602 3.288609 4.147156 11.730003 1.526363 14 C 2.979494 5.373906 6.881706 10.002814 2.537746 15 C 1.293521 4.919938 6.446729 8.840631 2.524483 16 C 5.496485 4.074250 4.236201 12.846187 2.558862 17 C 5.429857 3.619111 4.531070 12.087817 2.539147 18 C 1.374995 6.038777 7.785636 6.845787 4.380061 19 C 6.819455 4.964600 4.700319 14.132055 3.846636 20 C 6.765009 4.586849 4.969371 13.434575 3.828263 21 C 6.053873 2.197193 1.319030 12.396340 3.519274 22 C 2.308005 6.442315 7.885295 7.758008 4.737193 23 C 7.341413 5.155271 5.028909 14.374563 4.311337 24 C 2.445363 6.791911 8.700657 5.379527 5.486839 25 C 6.483753 1.320611 1.351415 11.977024 4.057462 26 C 3.731038 7.945940 9.762473 4.820352 6.766366 27 C 2.813727 6.650300 8.743952 4.823101 5.550268 28 C 4.860386 8.826934 10.732104 3.501498 7.862269 29 C 4.194767 7.676801 9.811478 3.503990 6.839552 30 C 5.050896 8.710885 10.759250 2.586587 7.899120 31 C 6.443943 9.855502 11.928294 1.159075 9.216269 32 H 3.318407 4.922223 5.907715 10.900656 2.133958 33 H 2.977159 2.711325 4.198532 9.386482 2.147921 34 H 3.942501 3.294436 3.912066 10.968162 2.193712 35 H 2.716924 5.306391 7.078372 9.185650 2.804509 36 H 4.009525 5.447982 6.769325 10.941944 2.747256 37 H 3.226795 6.382293 7.832655 10.061063 3.485010 38 H 3.768419 2.024624 4.126307 9.647587 1.926692 39 H 5.185101 3.571813 4.909190 11.367049 2.702149 40 H 7.561210 5.763786 5.176227 14.983024 4.705574 41 H 7.497359 5.199544 5.614881 13.827616 4.698394 42 H 6.355857 3.221359 2.146397 12.959835 3.911456 43 H 3.346880 7.271228 8.608506 7.731111 5.745599 44 H 7.216762 2.096394 2.142592 12.218676 4.891957 45 H 4.091835 8.317082 9.969804 5.620910 7.052476 46 H 2.428328 5.933565 8.088169 5.642346 4.775069 47 H 5.825010 9.759108 11.597071 3.479687 8.836924 48 H 4.821949 7.846735 10.046571 3.484271 7.171997 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866100 3.844312 2.480135 0.000000 16 C 3.170361 3.063836 1.389456 3.861820 4.479013 17 C 3.530654 3.653552 1.392063 3.568376 4.867126 18 C 3.658291 4.371338 5.852677 4.257266 2.213436 19 C 4.438554 4.369378 2.442786 4.872738 5.810384 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429974 5.995701 5.366324 22 C 3.902430 4.459459 6.131047 4.767935 2.429741 23 C 5.047971 5.070697 2.785001 5.169976 6.492469 24 C 4.914444 5.501171 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621385 8.269686 6.568720 4.715928 27 C 5.179957 5.774684 6.983556 5.293198 4.100221 28 C 7.328226 7.754281 9.364840 7.626032 5.958058 29 C 6.537151 7.042624 8.246577 6.554532 5.481920 30 C 7.501974 7.943407 9.359990 7.624920 6.283419 31 C 8.873261 9.269132 10.655317 8.922722 7.692212 32 H 1.090999 2.811234 2.623401 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893616 4.194910 2.997317 35 H 2.149651 4.146343 3.530748 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688822 3.745831 3.730909 39 H 3.703452 3.899316 2.122760 3.538927 4.878436 40 H 5.158417 5.039433 3.415549 5.669537 6.460484 41 H 5.578557 5.723177 3.413902 5.318315 6.969986 42 H 4.941076 2.860607 3.749418 6.231309 5.502965 43 H 4.934724 5.316916 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786204 7.210400 7.006832 45 H 6.334596 6.779711 8.538653 6.892054 4.845441 46 H 4.519079 5.192287 6.137620 4.513416 3.686330 47 H 8.268461 8.647562 10.346986 8.606382 6.854280 48 H 6.995144 7.490020 8.494216 6.867015 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962059 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190226 6.804930 4.131264 4.812826 22 C 6.620181 7.215322 1.368360 7.972832 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870672 7.705525 1.466535 9.215933 9.074610 25 C 4.521434 4.155535 7.319583 5.120161 4.788857 26 C 9.080991 9.059635 2.503940 10.442281 10.426593 27 C 8.057487 7.472863 2.471647 9.349204 8.840945 28 C 10.267260 10.042521 3.769099 11.619248 11.420357 29 C 9.370727 8.632032 3.747968 10.643863 9.987409 30 C 10.402846 9.856783 4.259228 11.716555 11.226901 31 C 11.743547 11.068680 5.686719 13.041345 12.426952 32 H 2.760640 3.813405 4.307388 3.973684 4.777582 33 H 4.116421 4.455206 3.594612 5.440141 5.706279 34 H 2.947665 4.204129 4.614125 4.235899 5.206710 35 H 4.580962 3.791783 4.031487 5.600553 4.956721 36 H 3.415796 2.923458 5.315199 4.191079 3.782416 37 H 4.580921 4.559251 4.307625 5.533351 5.510792 38 H 3.956540 2.865159 4.874895 5.005965 4.173293 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625572 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694757 7.032620 4.001130 5.209376 43 H 7.531528 8.246987 2.209022 8.875343 9.505986 44 H 5.390822 4.671944 8.060216 5.861214 5.188249 45 H 9.207626 9.455095 2.734138 10.574116 10.798554 46 H 7.291349 6.512918 2.653294 8.536394 7.867841 47 H 11.198416 11.070642 4.643284 12.560335 12.448106 48 H 9.705445 8.710594 4.612887 10.921171 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764655 8.792501 0.000000 24 C 7.847691 2.534265 9.728025 0.000000 25 C 2.083977 7.644001 5.216027 8.073985 0.000000 26 C 8.889415 3.026676 11.028799 1.398222 9.189519 27 C 8.047410 3.762483 9.668274 1.398192 7.930259 28 C 9.956608 4.405711 12.120125 2.416767 10.051003 29 C 9.210226 4.942935 10.891602 2.416758 8.909868 30 C 10.106924 5.207369 12.063356 2.792942 9.928134 31 C 11.354511 6.611676 13.326139 4.220454 11.030761 32 H 4.771385 4.225302 4.816046 5.677279 5.910961 33 H 3.243601 3.768904 6.091357 4.608021 3.877967 34 H 2.645235 4.380479 5.192237 5.890006 4.125361 35 H 6.308969 4.833286 5.727488 4.808709 6.486178 36 H 5.978641 5.788418 4.315955 6.336001 6.422928 37 H 6.866788 4.696297 5.918202 5.337348 7.509299 38 H 3.743987 5.581974 5.059074 5.562396 3.225332 39 H 4.678721 7.179788 3.365265 7.308238 4.239167 40 H 4.578302 8.487913 2.155553 9.943336 5.812667 41 H 5.648257 9.350618 2.135559 9.735985 5.304304 42 H 1.077201 6.800834 4.889275 8.190666 3.140516 43 H 7.491641 1.076197 9.758718 2.940267 8.426995 44 H 3.124390 8.493801 5.744415 8.685472 1.076893 45 H 9.011132 2.731418 11.279794 2.155350 9.531849 46 H 7.442516 4.017652 8.758592 2.137561 7.220153 47 H 10.805591 5.067547 13.111048 3.397111 10.958401 48 H 9.558975 5.880373 11.036032 3.397148 9.039001 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448491 1.427513 32 H 6.801545 6.110292 8.060309 7.484085 8.363946 33 H 5.678145 4.916117 6.773070 6.146247 6.979766 34 H 6.899068 6.377930 8.126472 7.687851 8.479646 35 H 6.150598 4.565721 7.074613 5.743858 6.905380 36 H 7.639330 6.260866 8.677019 7.486538 8.615066 37 H 6.509513 5.482665 7.585330 6.720830 7.682242 38 H 6.873394 5.226676 7.725614 6.299184 7.480137 39 H 8.690657 6.897237 9.565416 7.963979 9.247132 40 H 11.112747 10.183013 12.338485 11.505105 12.523725 41 H 11.112520 9.370717 12.031878 10.437436 11.729576 42 H 9.166608 8.548676 10.314516 9.767985 10.593229 43 H 2.920524 4.305741 4.253356 5.305680 5.289064 44 H 9.803725 8.399883 10.562403 9.268938 10.321152 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294515 3.328521 0.000000 34 H 9.846702 2.571638 1.773962 0.000000 35 H 8.140994 3.051660 4.215756 4.674947 0.000000 36 H 9.883078 2.508916 4.709125 4.522766 1.771593 37 H 8.980748 2.482551 4.885745 4.825138 1.768737 38 H 8.647620 4.021465 2.527252 3.475705 3.438400 39 H 10.390682 4.256092 4.486577 4.652257 3.442164 40 H 13.875102 4.513952 6.118342 4.702631 6.487307 41 H 12.865170 5.744487 6.555637 6.209515 5.500861 42 H 11.887896 4.687308 3.638433 2.544113 6.700397 43 H 6.623423 5.160313 4.587247 5.141625 5.891207 44 H 11.334453 6.845360 4.764001 5.173197 7.096409 45 H 4.572043 6.840014 5.867541 6.891158 6.631572 46 H 4.589354 5.530696 4.446735 5.899302 3.688160 47 H 2.664816 8.941157 7.651596 8.952890 8.098494 48 H 2.666826 8.004639 6.646508 8.236726 5.947120 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921007 4.783619 0.000000 39 H 3.023026 4.583700 2.405780 0.000000 40 H 5.021512 6.209487 5.975446 4.938088 0.000000 41 H 4.422096 6.188667 4.731794 2.497905 4.283761 42 H 6.214786 6.991691 4.554502 5.339755 4.212589 43 H 6.831471 5.670343 6.556931 8.231797 9.323967 44 H 7.098666 8.263758 3.744278 4.600366 6.581970 45 H 7.972331 6.748482 7.384583 9.197642 11.157181 46 H 5.406795 4.840900 4.341485 5.882855 9.420613 47 H 9.670500 8.509728 8.744768 10.619184 13.242989 48 H 7.709219 7.107632 6.403349 7.938124 11.838682 41 42 43 44 45 41 H 0.000000 42 H 6.130503 0.000000 43 H 10.389267 7.447225 0.000000 44 H 5.505675 4.152652 9.280181 0.000000 45 H 11.556799 9.167414 2.263997 10.224102 0.000000 46 H 8.351961 8.005163 4.767174 7.662446 4.279379 47 H 13.080866 11.118342 4.706553 11.477655 2.452029 48 H 10.373812 10.204552 6.322584 9.286310 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7324653516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6926294010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003401 -0.000001978 2 9 0.000000109 -0.000003718 -0.000001487 3 9 0.000000479 -0.000000401 -0.000001873 4 8 0.000000017 0.000001400 0.000000477 5 7 -0.000000863 -0.000001951 0.000002818 6 7 0.000000343 0.000000202 -0.000001151 7 7 -0.000000911 -0.000000221 0.000003667 8 7 -0.000001265 -0.000002542 0.000004614 9 7 -0.000000103 0.000005544 0.000002173 10 6 0.000000055 -0.000000380 -0.000000276 11 6 0.000000489 -0.000000691 -0.000002148 12 6 -0.000000414 -0.000001987 0.000001142 13 6 0.000000186 -0.000000371 -0.000000673 14 6 0.000000959 0.000001051 -0.000003415 15 6 0.000000411 -0.000001063 -0.000001745 16 6 0.000000109 -0.000002066 -0.000001283 17 6 0.000000211 0.000001295 -0.000000570 18 6 0.000000116 -0.000000562 -0.000000978 19 6 0.000000299 -0.000002100 -0.000001722 20 6 0.000000289 0.000001304 -0.000000912 21 6 -0.000001143 -0.000003027 0.000003222 22 6 0.000000167 -0.000002500 -0.000001279 23 6 0.000000358 -0.000000398 -0.000001486 24 6 0.000000129 0.000000725 -0.000000251 25 6 -0.000001436 -0.000000607 0.000004987 26 6 0.000000078 0.000000081 -0.000000134 27 6 0.000000156 0.000002652 0.000000254 28 6 -0.000000002 0.000001350 0.000000361 29 6 0.000000175 0.000003884 0.000000972 30 6 0.000000036 0.000003239 0.000000995 31 6 -0.000000393 0.000004410 0.000001819 32 1 0.000000558 -0.000001987 -0.000002796 33 1 -0.000000524 -0.000001660 0.000001665 34 1 -0.000000387 -0.000003389 0.000000522 35 1 0.000000868 0.000002306 -0.000002745 36 1 0.000001031 0.000001336 -0.000003696 37 1 0.000001269 0.000000745 -0.000004745 38 1 -0.000000370 0.000001517 0.000001781 39 1 0.000000229 0.000002615 -0.000000101 40 1 0.000000309 -0.000003433 -0.000002165 41 1 0.000000400 0.000002623 -0.000000785 42 1 -0.000000968 -0.000004576 0.000002548 43 1 0.000000059 -0.000003439 -0.000001171 44 1 -0.000001475 0.000000329 0.000005959 45 1 0.000000028 -0.000001397 -0.000000524 46 1 0.000000185 0.000003120 0.000000184 47 1 -0.000000132 0.000000800 0.000000588 48 1 0.000000044 0.000005340 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000028 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.64D-11 DEPred=-3.01D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.77861669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88738 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.79135 -0.00000 0.00000 -0.00000 -0.00000 -0.79135 D7 1.33325 -0.00000 0.00000 -0.00000 -0.00000 1.33325 D8 3.02526 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.238052D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597292 2.605475 2 9 0 -3.552200 -0.914119 1.745972 3 9 0 -6.931263 -0.946175 -1.482617 4 8 0 -0.781813 0.289202 -1.229408 5 7 0 -2.155353 1.985556 0.792061 6 7 0 1.555553 -1.055257 0.244774 7 7 0 -1.943836 2.720330 -0.320301 8 7 0 -3.759648 3.467961 0.783506 9 7 0 8.629823 0.828500 -1.738339 10 6 0 -1.498923 -0.196710 -0.124162 11 6 0 -0.868839 -1.561519 0.269903 12 6 0 -1.356882 0.807935 1.038810 13 6 0 -2.968062 -0.400391 -0.484620 14 6 0 -0.773297 -2.487926 -0.938993 15 6 0 0.484344 -1.383557 0.891248 16 6 0 -3.928510 -0.752166 0.455796 17 6 0 -3.410407 -0.241524 -1.794937 18 6 0 2.646545 -0.947020 1.074613 19 6 0 -5.262375 -0.941278 0.156292 20 6 0 -4.740092 -0.422343 -2.148888 21 6 0 -3.247969 2.435150 1.424853 22 6 0 2.385734 -1.203336 2.393207 23 6 0 -5.644067 -0.769093 -1.162325 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930808 3.596655 -0.276109 26 6 0 5.115883 -0.571024 1.249863 27 6 0 4.003017 -0.208071 -0.854888 28 6 0 6.321954 -0.210214 0.681433 29 6 0 5.204996 0.153566 -1.433434 30 6 0 6.373624 0.155401 -0.667390 31 6 0 7.618543 0.526981 -1.258911 32 1 0 -1.530330 -1.997878 1.019770 33 1 0 -0.309808 1.097462 1.110621 34 1 0 -1.677523 0.381417 1.984450 35 1 0 -0.088048 -2.064605 -1.668723 36 1 0 -1.750467 -2.615703 -1.401901 37 1 0 -0.401995 -3.464932 -0.634822 38 1 0 -1.000103 1.231894 -1.316811 39 1 0 -2.680045 0.024213 -2.544442 40 1 0 -5.973702 -1.208798 0.921999 41 1 0 -5.077572 -0.298311 -3.166835 42 1 0 -3.619655 1.987714 2.331502 43 1 0 3.059520 -1.180676 3.232073 44 1 0 -3.048024 4.353612 -1.033060 45 1 0 5.093724 -0.861312 2.290950 46 1 0 3.092516 -0.211978 -1.435525 47 1 0 7.227132 -0.212398 1.271180 48 1 0 5.247078 0.436194 -2.475410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946607 3.356969 6.048018 2.974990 0.000000 6 N 2.557928 5.325660 8.661514 3.073119 4.828757 7 N 5.862463 4.479458 6.298307 2.843793 1.349808 8 N 7.011556 4.491325 5.888893 4.798317 2.184344 9 N 9.333278 12.789794 15.664044 9.440802 11.138300 10 C 3.794055 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550766 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172314 6.371269 2.792284 4.991860 15 C 1.745330 4.152663 7.798575 2.983028 4.281211 16 C 5.202572 1.353659 3.579331 3.718342 3.279067 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235082 9.913316 4.311658 5.633655 19 C 6.509654 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788268 3.378354 5.783891 4.210953 1.340288 22 C 1.712068 5.980101 10.094284 5.038289 5.775307 23 C 7.453293 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603883 11.055697 5.099755 6.617472 25 C 6.978930 4.982171 6.172245 4.057858 2.082776 26 C 4.700953 8.689045 12.358840 6.455199 7.721176 27 C 4.959420 8.021488 10.977127 4.825157 6.741658 28 C 6.071266 9.956286 13.448885 7.373210 8.757761 29 C 6.274981 9.377476 12.186084 5.991820 7.904667 30 C 6.752638 10.270840 13.375278 7.178721 8.844372 31 C 8.176439 11.657254 14.625904 8.403772 10.092718 32 H 2.792566 2.406213 6.044676 3.293906 4.038596 33 H 3.253325 3.868234 7.398987 2.520280 2.072735 34 H 3.180012 2.291222 6.433105 3.337617 2.055085 35 H 4.377393 4.998411 6.936506 2.492932 5.170398 36 H 4.823354 4.006337 5.443756 3.067004 5.113607 37 H 3.908482 4.700916 7.049413 3.819857 5.900684 38 H 5.137402 4.527605 6.320612 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905690 40 H 6.925847 2.574770 2.601552 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645755 2.961085 5.841400 4.859874 2.124633 43 H 2.445002 6.781917 11.049844 6.068047 6.570661 44 H 7.934087 5.977140 6.585545 4.657650 3.120195 45 H 4.433384 8.663244 12.603465 6.945397 7.930980 46 H 4.880084 7.400485 10.050742 3.912044 6.109945 47 H 6.772712 10.812577 14.442367 8.405221 9.648398 48 H 7.094061 9.852447 12.296690 6.158056 8.238500 6 7 8 9 10 6 N 0.000000 7 N 5.178812 0.000000 8 N 7.000079 2.252669 0.000000 9 N 7.584628 10.834764 12.916093 0.000000 10 C 3.194220 2.957286 4.400517 10.307673 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365677 1.543370 13 C 4.628602 3.288608 4.147156 11.730001 1.526363 14 C 2.979494 5.373906 6.881706 10.002815 2.537746 15 C 1.293521 4.919939 6.446729 8.840631 2.524483 16 C 5.496484 4.074247 4.236199 12.846185 2.558862 17 C 5.429856 3.619111 4.531073 12.087816 2.539147 18 C 1.374995 6.038778 7.785635 6.845786 4.380061 19 C 6.819455 4.964597 4.700317 14.132053 3.846636 20 C 6.765009 4.586848 4.969374 13.434574 3.828263 21 C 6.053871 2.197193 1.319030 12.396332 3.519275 22 C 2.308005 6.442317 7.885295 7.758007 4.737193 23 C 7.341413 5.155268 5.028909 14.374562 4.311337 24 C 2.445363 6.791911 8.700654 5.379526 5.486838 25 C 6.483752 1.320611 1.351415 11.977019 4.057462 26 C 3.731037 7.945946 9.762476 4.820352 6.766367 27 C 2.813728 6.650291 8.743941 4.823101 5.550264 28 C 4.860386 8.826938 10.732106 3.501497 7.862270 29 C 4.194767 7.676792 9.811467 3.503990 6.839548 30 C 5.050895 8.710882 10.759245 2.586587 7.899118 31 C 6.443942 9.855498 11.928288 1.159075 9.216266 32 H 3.318407 4.922222 5.907714 10.900655 2.133958 33 H 2.977156 2.711326 4.198532 9.386475 2.147921 34 H 3.942497 3.294436 3.912066 10.968155 2.193712 35 H 2.716924 5.306392 7.078373 9.185651 2.804509 36 H 4.009526 5.447981 6.769326 10.941945 2.747256 37 H 3.226796 6.382292 7.832655 10.061066 3.485010 38 H 3.768420 2.024624 4.126308 9.647585 1.926692 39 H 5.185101 3.571814 4.909194 11.367048 2.702149 40 H 7.561210 5.763782 5.176224 14.983022 4.705574 41 H 7.497359 5.199543 5.614884 13.827616 4.698394 42 H 6.355854 3.221359 2.146397 12.959826 3.911457 43 H 3.346880 7.271230 8.608505 7.731110 5.745599 44 H 7.216762 2.096394 2.142592 12.218672 4.891957 45 H 4.091834 8.317093 9.969814 5.620910 7.052479 46 H 2.428329 5.933548 8.088152 5.642346 4.775062 47 H 5.825009 9.759116 11.597077 3.479686 8.836926 48 H 4.821949 7.846720 10.046555 3.484271 7.171992 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866100 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861821 4.479013 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371336 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872739 5.810384 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792446 2.524494 3.429975 5.995702 5.366323 22 C 3.902430 4.459459 6.131047 4.767935 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492469 24 C 4.914444 5.501168 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150488 26 C 6.144779 6.621387 8.269686 6.568717 4.715927 27 C 5.179958 5.774675 6.983554 5.293202 4.100221 28 C 7.328226 7.754281 9.364841 7.626031 5.958057 29 C 6.537152 7.042615 8.246574 6.554536 5.481920 30 C 7.501973 7.943402 9.359989 7.624921 6.283419 31 C 8.873261 9.269126 10.655315 8.922723 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714524 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146343 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158575 4.687242 3.999833 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745831 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878436 40 H 5.158417 5.039433 3.415549 5.669539 6.460484 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941076 2.860607 3.749421 6.231311 5.502964 43 H 4.934725 5.316915 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334594 6.779717 8.538655 6.892049 4.845440 46 H 4.519080 5.192273 6.137615 4.513424 3.686330 47 H 8.268460 8.647564 10.346987 8.606379 6.854280 48 H 6.995145 7.490008 8.494213 6.867021 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190229 6.804928 4.131265 4.812829 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870671 7.705525 1.466535 9.215932 9.074610 25 C 4.521431 4.155535 7.319583 5.120158 4.788857 26 C 9.080991 9.059636 2.503940 10.442281 10.426594 27 C 8.057484 7.472862 2.471646 9.349202 8.840944 28 C 10.267260 10.042521 3.769099 11.619248 11.420358 29 C 9.370724 8.632030 3.747968 10.643861 9.987408 30 C 10.402845 9.856783 4.259228 11.716554 11.226901 31 C 11.743545 11.068679 5.686719 13.041343 12.426951 32 H 2.760640 3.813404 4.307388 3.973684 4.777581 33 H 4.116421 4.455207 3.594610 5.440141 5.706279 34 H 2.947666 4.204130 4.614121 4.235900 5.206711 35 H 4.580964 3.791784 4.031487 5.600554 4.956722 36 H 3.415798 2.923457 5.315199 4.191081 3.782416 37 H 4.580922 4.559250 4.307626 5.533352 5.510792 38 H 3.956538 2.865158 4.874896 5.005964 4.173292 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694761 7.032617 4.001132 5.209380 43 H 7.531527 8.246987 2.209022 8.875342 9.505986 44 H 5.390818 4.671944 8.060217 5.861210 5.188248 45 H 9.207628 9.455097 2.734137 10.574117 10.798555 46 H 7.291344 6.512914 2.653294 8.536391 7.867838 47 H 11.198417 11.070644 4.643284 12.560336 12.448108 48 H 9.705441 8.710591 4.612886 10.921168 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764657 8.792501 0.000000 24 C 7.847687 2.534265 9.728025 0.000000 25 C 2.083977 7.644002 5.216025 8.073984 0.000000 26 C 8.889417 3.026676 11.028799 1.398222 9.189525 27 C 8.047399 3.762483 9.668272 1.398191 7.930249 28 C 9.956609 4.405711 12.120126 2.416767 10.051007 29 C 9.210215 4.942934 10.891601 2.416757 8.909858 30 C 10.106918 5.207368 12.063355 2.792942 9.928131 31 C 11.354505 6.611675 13.326138 4.220453 11.030757 32 H 4.771385 4.225302 4.816045 5.677279 5.910960 33 H 3.243601 3.768904 6.091357 4.608018 3.877967 34 H 2.645235 4.380477 5.192238 5.890002 4.125361 35 H 6.308971 4.833286 5.727490 4.808710 6.486179 36 H 5.978642 5.788417 4.315957 6.336002 6.422928 37 H 6.866789 4.696297 5.918202 5.337350 7.509299 38 H 3.743988 5.581977 5.059073 5.562396 3.225333 39 H 4.678724 7.179789 3.365265 7.308238 4.239170 40 H 4.578301 8.487912 2.155553 9.943335 5.812663 41 H 5.648261 9.350618 2.135559 9.735986 5.304305 42 H 1.077201 6.800831 4.889280 8.190662 3.140515 43 H 7.491640 1.076197 9.758718 2.940266 8.426996 44 H 3.124390 8.493804 5.744412 8.685472 1.076893 45 H 9.011140 2.731419 11.279795 2.155350 9.531861 46 H 7.442500 4.017651 8.758590 2.137561 7.220136 47 H 10.805594 5.067547 13.111049 3.397111 10.958409 48 H 9.558960 5.880373 11.036030 3.397147 9.038985 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363946 33 H 5.678147 4.916106 6.773070 6.146236 6.979760 34 H 6.899068 6.377920 8.126470 7.687842 8.479640 35 H 6.150595 4.565726 7.074611 5.743862 6.905381 36 H 7.639328 6.260870 8.677018 7.486542 8.615067 37 H 6.509510 5.482673 7.585328 6.720838 7.682244 38 H 6.873399 5.226670 7.725618 6.299178 7.480136 39 H 8.690659 6.897236 9.565417 7.963977 9.247132 40 H 11.112747 10.183011 12.338485 11.505103 12.523724 41 H 11.112521 9.370716 12.031879 10.437436 11.729576 42 H 9.166609 8.548665 10.314514 9.767974 10.593221 43 H 2.920524 4.305740 4.253356 5.305679 5.289063 44 H 9.803732 8.399873 10.562409 9.268928 10.321150 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294508 3.328522 0.000000 34 H 9.846695 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215756 4.674947 0.000000 36 H 9.883079 2.508916 4.709125 4.522767 1.771593 37 H 8.980750 2.482551 4.885745 4.825138 1.768737 38 H 8.647618 4.021465 2.527252 3.475705 3.438400 39 H 10.390682 4.256091 4.486577 4.652258 3.442164 40 H 13.875101 4.513952 6.118343 4.702631 6.487309 41 H 12.865170 5.744486 6.555638 6.209517 5.500862 42 H 11.887888 4.687309 3.638432 2.544113 6.700398 43 H 6.623421 5.160313 4.587248 5.141622 5.891207 44 H 11.334450 6.845359 4.764002 5.173197 7.096410 45 H 4.572043 6.840012 5.867549 6.891162 6.631567 46 H 4.589354 5.530698 4.446718 5.899290 3.688169 47 H 2.664816 8.941156 7.651599 8.952891 8.098491 48 H 2.666825 8.004640 6.646493 8.236714 5.947126 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583698 2.405780 0.000000 40 H 5.021514 6.209489 5.975445 4.938088 0.000000 41 H 4.422095 6.188666 4.731793 2.497905 4.283760 42 H 6.214789 6.991691 4.554503 5.339759 4.212591 43 H 6.831471 5.670343 6.556934 8.231798 9.323966 44 H 7.098665 8.263758 3.744278 4.600368 6.581965 45 H 7.972326 6.748474 7.384590 9.197644 11.157182 46 H 5.406802 4.840913 4.341473 5.882851 9.420610 47 H 9.670497 8.509724 8.744774 10.619186 13.242989 48 H 7.709224 7.107642 6.403340 7.938121 11.838678 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389267 7.447221 0.000000 44 H 5.505675 4.152652 9.280183 0.000000 45 H 11.556801 9.167419 2.263999 10.224116 0.000000 46 H 8.351959 8.005147 4.767173 7.662429 4.279379 47 H 13.080867 11.118343 4.706554 11.477665 2.452029 48 H 10.373811 10.204537 6.322582 9.286294 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7325963819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927604303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1291 809. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000003378 -0.000002006 2 9 0.000000104 -0.000003719 -0.000001515 3 9 0.000000425 -0.000000409 -0.000001894 4 8 -0.000000004 0.000001449 0.000000482 5 7 -0.000000845 -0.000001923 0.000002816 6 7 0.000000312 0.000000221 -0.000001102 7 7 -0.000000943 -0.000000240 0.000003734 8 7 -0.000001275 -0.000002439 0.000004644 9 7 -0.000000116 0.000005542 0.000002181 10 6 0.000000035 -0.000000380 -0.000000263 11 6 0.000000496 -0.000000695 -0.000002109 12 6 -0.000000420 -0.000001959 0.000001135 13 6 0.000000140 -0.000000388 -0.000000697 14 6 0.000000946 0.000001045 -0.000003405 15 6 0.000000377 -0.000001094 -0.000001783 16 6 0.000000203 -0.000002046 -0.000001282 17 6 0.000000250 0.000001296 -0.000000525 18 6 0.000000195 -0.000000543 -0.000000960 19 6 0.000000272 -0.000002107 -0.000001715 20 6 0.000000322 0.000001317 -0.000000943 21 6 -0.000001090 -0.000003136 0.000003163 22 6 0.000000168 -0.000002522 -0.000001304 23 6 0.000000375 -0.000000395 -0.000001466 24 6 0.000000078 0.000000719 -0.000000268 25 6 -0.000001415 -0.000000653 0.000004921 26 6 0.000000063 0.000000081 -0.000000124 27 6 0.000000144 0.000002636 0.000000283 28 6 -0.000000020 0.000001337 0.000000396 29 6 0.000000139 0.000003874 0.000000964 30 6 0.000000031 0.000003232 0.000000992 31 6 -0.000000285 0.000004448 0.000001766 32 1 0.000000576 -0.000001980 -0.000002806 33 1 -0.000000546 -0.000001672 0.000001665 34 1 -0.000000383 -0.000003386 0.000000528 35 1 0.000000872 0.000002309 -0.000002754 36 1 0.000001040 0.000001339 -0.000003695 37 1 0.000001267 0.000000749 -0.000004751 38 1 -0.000000349 0.000001485 0.000001777 39 1 0.000000214 0.000002608 -0.000000088 40 1 0.000000305 -0.000003437 -0.000002151 41 1 0.000000393 0.000002623 -0.000000782 42 1 -0.000000984 -0.000004591 0.000002570 43 1 0.000000061 -0.000003441 -0.000001171 44 1 -0.000001485 0.000000355 0.000005952 45 1 0.000000030 -0.000001393 -0.000000517 46 1 0.000000181 0.000003119 0.000000177 47 1 -0.000000119 0.000000801 0.000000603 48 1 0.000000041 0.000005344 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000018 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.95876852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86692 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.371751D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597293 2.605474 2 9 0 -3.552200 -0.914118 1.745973 3 9 0 -6.931263 -0.946175 -1.482617 4 8 0 -0.781813 0.289201 -1.229408 5 7 0 -2.155353 1.985556 0.792061 6 7 0 1.555553 -1.055258 0.244774 7 7 0 -1.943835 2.720330 -0.320301 8 7 0 -3.759647 3.467962 0.783507 9 7 0 8.629823 0.828502 -1.738338 10 6 0 -1.498923 -0.196710 -0.124162 11 6 0 -0.868840 -1.561520 0.269903 12 6 0 -1.356882 0.807935 1.038810 13 6 0 -2.968062 -0.400391 -0.484620 14 6 0 -0.773298 -2.487926 -0.938993 15 6 0 0.484344 -1.383558 0.891247 16 6 0 -3.928510 -0.752166 0.455796 17 6 0 -3.410407 -0.241524 -1.794937 18 6 0 2.646545 -0.947021 1.074613 19 6 0 -5.262376 -0.941278 0.156292 20 6 0 -4.740092 -0.422343 -2.148888 21 6 0 -3.247969 2.435150 1.424853 22 6 0 2.385734 -1.203337 2.393206 23 6 0 -5.644067 -0.769093 -1.162325 24 6 0 3.940040 -0.573321 0.493283 25 6 0 -2.930807 3.596655 -0.276109 26 6 0 5.115883 -0.571022 1.249863 27 6 0 4.003017 -0.208072 -0.854889 28 6 0 6.321954 -0.210212 0.681433 29 6 0 5.204996 0.153565 -1.433434 30 6 0 6.373624 0.155401 -0.667389 31 6 0 7.618542 0.526982 -1.258910 32 1 0 -1.530330 -1.997879 1.019770 33 1 0 -0.309807 1.097461 1.110621 34 1 0 -1.677523 0.381417 1.984450 35 1 0 -0.088048 -2.064605 -1.668723 36 1 0 -1.750468 -2.615703 -1.401901 37 1 0 -0.401996 -3.464932 -0.634822 38 1 0 -1.000103 1.231894 -1.316811 39 1 0 -2.680045 0.024213 -2.544442 40 1 0 -5.973702 -1.208797 0.922000 41 1 0 -5.077572 -0.298311 -3.166835 42 1 0 -3.619655 1.987713 2.331501 43 1 0 3.059520 -1.180677 3.232073 44 1 0 -3.048023 4.353613 -1.033059 45 1 0 5.093724 -0.861309 2.290950 46 1 0 3.092516 -0.211981 -1.435526 47 1 0 7.227131 -0.212395 1.271181 48 1 0 5.247079 0.436192 -2.475411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534358 4.239801 6.277421 0.000000 5 N 4.946607 3.356969 6.048018 2.974990 0.000000 6 N 2.557928 5.325660 8.661514 3.073119 4.828756 7 N 5.862462 4.479458 6.298307 2.843793 1.349808 8 N 7.011555 4.491325 5.888893 4.798317 2.184344 9 N 9.333278 12.789794 15.664044 9.440802 11.138299 10 C 3.794055 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550766 2.878362 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172314 6.371269 2.792284 4.991860 15 C 1.745330 4.152664 7.798575 2.983028 4.281210 16 C 5.202572 1.353659 3.579331 3.718342 3.279067 17 C 6.194439 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235082 9.913316 4.311658 5.633654 19 C 6.509654 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788268 3.378353 5.783891 4.210953 1.340288 22 C 1.712068 5.980101 10.094284 5.038289 5.775307 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603883 11.055697 5.099755 6.617472 25 C 6.978930 4.982170 6.172246 4.057858 2.082776 26 C 4.700953 8.689045 12.358839 6.455198 7.721175 27 C 4.959420 8.021489 10.977127 4.825157 6.741659 28 C 6.071265 9.956286 13.448885 7.373210 8.757760 29 C 6.274981 9.377476 12.186084 5.991820 7.904667 30 C 6.752638 10.270840 13.375278 7.178721 8.844371 31 C 8.176439 11.657254 14.625904 8.403771 10.092717 32 H 2.792566 2.406214 6.044676 3.293906 4.038596 33 H 3.253325 3.868234 7.398987 2.520280 2.072735 34 H 3.180012 2.291222 6.433105 3.337617 2.055085 35 H 4.377393 4.998411 6.936506 2.492932 5.170397 36 H 4.823354 4.006337 5.443756 3.067004 5.113607 37 H 3.908482 4.700917 7.049413 3.819857 5.900684 38 H 5.137402 4.527605 6.320612 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925846 2.574770 2.601553 5.816208 4.980017 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645755 2.961084 5.841399 4.859873 2.124633 43 H 2.445002 6.781916 11.049844 6.068047 6.570661 44 H 7.934087 5.977140 6.585545 4.657650 3.120195 45 H 4.433384 8.663243 12.603465 6.945396 7.930978 46 H 4.880084 7.400485 10.050742 3.912045 6.109946 47 H 6.772711 10.812577 14.442367 8.405220 9.648396 48 H 7.094060 9.852447 12.296690 6.158056 8.238500 6 7 8 9 10 6 N 0.000000 7 N 5.178811 0.000000 8 N 7.000078 2.252669 0.000000 9 N 7.584628 10.834763 12.916091 0.000000 10 C 3.194220 2.957286 4.400517 10.307673 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547429 2.418461 3.593634 10.365676 1.543370 13 C 4.628602 3.288608 4.147156 11.730001 1.526363 14 C 2.979495 5.373906 6.881706 10.002816 2.537746 15 C 1.293521 4.919939 6.446729 8.840631 2.524483 16 C 5.496484 4.074247 4.236199 12.846184 2.558862 17 C 5.429856 3.619111 4.531073 12.087816 2.539147 18 C 1.374995 6.038777 7.785635 6.845786 4.380061 19 C 6.819455 4.964597 4.700317 14.132053 3.846636 20 C 6.765009 4.586848 4.969374 13.434574 3.828263 21 C 6.053871 2.197193 1.319030 12.396331 3.519275 22 C 2.308005 6.442317 7.885294 7.758007 4.737193 23 C 7.341413 5.155269 5.028909 14.374562 4.311337 24 C 2.445363 6.791910 8.700654 5.379526 5.486838 25 C 6.483752 1.320611 1.351415 11.977017 4.057462 26 C 3.731037 7.945944 9.762475 4.820352 6.766366 27 C 2.813728 6.650291 8.743942 4.823101 5.550264 28 C 4.860386 8.826936 10.732104 3.501497 7.862269 29 C 4.194767 7.676792 9.811467 3.503989 6.839548 30 C 5.050895 8.710881 10.759244 2.586587 7.899118 31 C 6.443942 9.855497 11.928286 1.159075 9.216266 32 H 3.318407 4.922222 5.907714 10.900655 2.133958 33 H 2.977156 2.711326 4.198532 9.386474 2.147921 34 H 3.942497 3.294437 3.912066 10.968154 2.193712 35 H 2.716925 5.306392 7.078373 9.185651 2.804509 36 H 4.009526 5.447981 6.769326 10.941945 2.747256 37 H 3.226796 6.382292 7.832655 10.061067 3.485010 38 H 3.768419 2.024625 4.126308 9.647584 1.926692 39 H 5.185101 3.571814 4.909195 11.367048 2.702149 40 H 7.561210 5.763782 5.176224 14.983021 4.705574 41 H 7.497359 5.199544 5.614885 13.827616 4.698394 42 H 6.355854 3.221359 2.146397 12.959825 3.911456 43 H 3.346880 7.271230 8.608505 7.731110 5.745599 44 H 7.216761 2.096394 2.142592 12.218670 4.891957 45 H 4.091834 8.317091 9.969812 5.620910 7.052478 46 H 2.428329 5.933550 8.088154 5.642345 4.775063 47 H 5.825009 9.759114 11.597075 3.479686 8.836925 48 H 4.821949 7.846721 10.046556 3.484270 7.171992 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861822 4.479013 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371336 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810384 20 C 4.704771 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429975 5.995702 5.366323 22 C 3.902430 4.459459 6.131046 4.767935 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492469 24 C 4.914444 5.501168 6.979117 5.285137 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150488 26 C 6.144779 6.621385 8.269686 6.568718 4.715927 27 C 5.179958 5.774675 6.983554 5.293202 4.100222 28 C 7.328226 7.754279 9.364840 7.626031 5.958057 29 C 6.537152 7.042615 8.246575 6.554536 5.481920 30 C 7.501973 7.943401 9.359989 7.624922 6.283419 31 C 8.873261 9.269125 10.655315 8.922723 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194910 2.997315 35 H 2.149651 4.146343 3.530749 1.086864 2.710149 36 H 2.164139 4.222946 2.689153 1.088794 3.430903 37 H 2.158575 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688821 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538925 4.878436 40 H 5.158417 5.039433 3.415549 5.669539 6.460484 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941076 2.860607 3.749420 6.231310 5.502963 43 H 4.934725 5.316915 7.124212 5.813535 3.485995 44 H 6.437029 4.441220 4.786202 7.210401 7.006832 45 H 6.334594 6.779715 8.538654 6.892050 4.845440 46 H 4.519080 5.192274 6.137616 4.513423 3.686330 47 H 8.268460 8.647563 10.346987 8.606380 6.854279 48 H 6.995145 7.490009 8.494213 6.867021 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606985 6.739340 0.000000 19 C 1.380096 2.779701 7.962058 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190229 6.804927 4.131264 4.812829 22 C 6.620180 7.215322 1.368360 7.972831 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870671 7.705525 1.466535 9.215932 9.074610 25 C 4.521431 4.155536 7.319583 5.120158 4.788858 26 C 9.080991 9.059635 2.503940 10.442281 10.426593 27 C 8.057484 7.472862 2.471646 9.349202 8.840944 28 C 10.267260 10.042521 3.769099 11.619247 11.420358 29 C 9.370724 8.632031 3.747967 10.643861 9.987408 30 C 10.402845 9.856783 4.259228 11.716554 11.226901 31 C 11.743545 11.068678 5.686719 13.041343 12.426951 32 H 2.760640 3.813404 4.307388 3.973684 4.777581 33 H 4.116421 4.455207 3.594610 5.440141 5.706279 34 H 2.947666 4.204130 4.614121 4.235900 5.206711 35 H 4.580964 3.791783 4.031487 5.600554 4.956722 36 H 3.415798 2.923457 5.315199 4.191081 3.782416 37 H 4.580923 4.559250 4.307626 5.533352 5.510791 38 H 3.956538 2.865158 4.874896 5.005964 4.173292 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625571 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694761 7.032616 4.001131 5.209380 43 H 7.531527 8.246987 2.209022 8.875342 9.505986 44 H 5.390819 4.671944 8.060217 5.861210 5.188249 45 H 9.207627 9.455096 2.734137 10.574117 10.798555 46 H 7.291345 6.512915 2.653294 8.536391 7.867839 47 H 11.198416 11.070643 4.643284 12.560335 12.448107 48 H 9.705442 8.710591 4.612886 10.921168 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764656 8.792501 0.000000 24 C 7.847687 2.534264 9.728025 0.000000 25 C 2.083977 7.644002 5.216025 8.073983 0.000000 26 C 8.889415 3.026676 11.028799 1.398222 9.189524 27 C 8.047400 3.762483 9.668272 1.398191 7.930249 28 C 9.956607 4.405711 12.120125 2.416767 10.051005 29 C 9.210215 4.942934 10.891601 2.416757 8.909858 30 C 10.106917 5.207368 12.063355 2.792942 9.928130 31 C 11.354503 6.611675 13.326138 4.220453 11.030755 32 H 4.771385 4.225302 4.816045 5.677279 5.910960 33 H 3.243601 3.768904 6.091357 4.608017 3.877967 34 H 2.645235 4.380477 5.192238 5.890001 4.125361 35 H 6.308970 4.833286 5.727490 4.808710 6.486179 36 H 5.978642 5.788418 4.315957 6.336002 6.422928 37 H 6.866789 4.696297 5.918202 5.337350 7.509299 38 H 3.743988 5.581976 5.059073 5.562396 3.225334 39 H 4.678724 7.179788 3.365265 7.308238 4.239170 40 H 4.578300 8.487912 2.155553 9.943335 5.812663 41 H 5.648261 9.350618 2.135559 9.735985 5.304306 42 H 1.077201 6.800831 4.889279 8.190661 3.140515 43 H 7.491640 1.076197 9.758718 2.940266 8.426996 44 H 3.124390 8.493803 5.744412 8.685472 1.076893 45 H 9.011137 2.731419 11.279794 2.155350 9.531859 46 H 7.442501 4.017651 8.758590 2.137561 7.220137 47 H 10.805592 5.067547 13.111049 3.397111 10.958406 48 H 9.558960 5.880373 11.036030 3.397147 9.038986 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363946 33 H 5.678146 4.916106 6.773069 6.146236 6.979760 34 H 6.899066 6.377921 8.126469 7.687842 8.479640 35 H 6.150596 4.565726 7.074612 5.743863 6.905382 36 H 7.639328 6.260870 8.677019 7.486542 8.615067 37 H 6.509511 5.482673 7.585329 6.720837 7.682245 38 H 6.873398 5.226670 7.725617 6.299178 7.480135 39 H 8.690658 6.897236 9.565417 7.963978 9.247132 40 H 11.112747 10.183011 12.338484 11.505103 12.523724 41 H 11.112520 9.370717 12.031879 10.437436 11.729576 42 H 9.166607 8.548665 10.314513 9.767974 10.593221 43 H 2.920524 4.305740 4.253356 5.305679 5.289063 44 H 9.803730 8.399874 10.562407 9.268928 10.321149 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294507 3.328522 0.000000 34 H 9.846695 2.571638 1.773962 0.000000 35 H 8.140995 3.051660 4.215755 4.674947 0.000000 36 H 9.883079 2.508916 4.709125 4.522767 1.771593 37 H 8.980751 2.482551 4.885745 4.825138 1.768737 38 H 8.647618 4.021465 2.527252 3.475706 3.438399 39 H 10.390681 4.256091 4.486577 4.652258 3.442163 40 H 13.875100 4.513953 6.118342 4.702631 6.487309 41 H 12.865170 5.744486 6.555638 6.209517 5.500862 42 H 11.887887 4.687308 3.638432 2.544113 6.700397 43 H 6.623421 5.160313 4.587248 5.141622 5.891207 44 H 11.334448 6.845359 4.764002 5.173197 7.096410 45 H 4.572042 6.840013 5.867547 6.891160 6.631568 46 H 4.589354 5.530698 4.446719 5.899291 3.688169 47 H 2.664816 8.941156 7.651597 8.952889 8.098492 48 H 2.666825 8.004640 6.646494 8.236714 5.947126 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023023 4.583698 2.405780 0.000000 40 H 5.021515 6.209489 5.975444 4.938088 0.000000 41 H 4.422094 6.188666 4.731793 2.497905 4.283761 42 H 6.214788 6.991691 4.554503 5.339759 4.212590 43 H 6.831471 5.670343 6.556934 8.231798 9.323966 44 H 7.098666 8.263758 3.744278 4.600369 6.581965 45 H 7.972327 6.748476 7.384589 9.197643 11.157181 46 H 5.406802 4.840912 4.341474 5.882852 9.420610 47 H 9.670498 8.509725 8.744772 10.619185 13.242988 48 H 7.709224 7.107642 6.403341 7.938122 11.838679 41 42 43 44 45 41 H 0.000000 42 H 6.130508 0.000000 43 H 10.389267 7.447221 0.000000 44 H 5.505676 4.152652 9.280183 0.000000 45 H 11.556800 9.167417 2.263999 10.224113 0.000000 46 H 8.351959 8.005148 4.767173 7.662431 4.279379 47 H 13.080867 11.118341 4.706553 11.477662 2.452029 48 H 10.373812 10.204538 6.322582 9.286295 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326358954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6927999434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3207 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2784 2514. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003394 -0.000002012 2 9 0.000000091 -0.000003717 -0.000001559 3 9 0.000000439 -0.000000412 -0.000001889 4 8 -0.000000008 0.000001447 0.000000475 5 7 -0.000000842 -0.000001904 0.000002761 6 7 0.000000372 0.000000189 -0.000001118 7 7 -0.000000951 -0.000000274 0.000003780 8 7 -0.000001357 -0.000002478 0.000004583 9 7 -0.000000141 0.000005513 0.000002184 10 6 0.000000037 -0.000000355 -0.000000282 11 6 0.000000518 -0.000000704 -0.000002103 12 6 -0.000000454 -0.000001919 0.000001155 13 6 0.000000118 -0.000000394 -0.000000690 14 6 0.000000952 0.000001036 -0.000003416 15 6 0.000000325 -0.000001071 -0.000001738 16 6 0.000000218 -0.000002059 -0.000001234 17 6 0.000000255 0.000001308 -0.000000519 18 6 0.000000240 -0.000000544 -0.000000923 19 6 0.000000315 -0.000002114 -0.000001686 20 6 0.000000339 0.000001324 -0.000000954 21 6 -0.000001014 -0.000003135 0.000003228 22 6 0.000000186 -0.000002478 -0.000001362 23 6 0.000000323 -0.000000403 -0.000001487 24 6 0.000000049 0.000000711 -0.000000241 25 6 -0.000001377 -0.000000634 0.000004940 26 6 -0.000000051 0.000000028 -0.000000139 27 6 0.000000102 0.000002650 0.000000363 28 6 -0.000000026 0.000001234 0.000000633 29 6 -0.000000103 0.000003905 0.000000849 30 6 -0.000000059 0.000003218 0.000001026 31 6 0.000000061 0.000004556 0.000001610 32 1 0.000000571 -0.000001979 -0.000002810 33 1 -0.000000548 -0.000001671 0.000001664 34 1 -0.000000375 -0.000003386 0.000000508 35 1 0.000000872 0.000002308 -0.000002751 36 1 0.000001038 0.000001338 -0.000003698 37 1 0.000001266 0.000000745 -0.000004747 38 1 -0.000000348 0.000001485 0.000001778 39 1 0.000000216 0.000002613 -0.000000094 40 1 0.000000295 -0.000003440 -0.000002157 41 1 0.000000388 0.000002624 -0.000000793 42 1 -0.000000984 -0.000004570 0.000002580 43 1 0.000000045 -0.000003441 -0.000001183 44 1 -0.000001490 0.000000344 0.000005947 45 1 0.000000054 -0.000001418 -0.000000545 46 1 0.000000198 0.000003154 0.000000180 47 1 -0.000000054 0.000000776 0.000000599 48 1 0.000000069 0.000005388 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005947 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000054 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 Trust test= 0.00D+00 RLast= 3.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.59284551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 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0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00001 -0.00001 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00689 -0.00000 0.00000 -0.00001 -0.00001 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00001 -0.00001 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.766254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733188 -1.597289 2.605489 2 9 0 -3.552198 -0.914091 1.745981 3 9 0 -6.931262 -0.946189 -1.482607 4 8 0 -0.781810 0.289182 -1.229417 5 7 0 -2.155347 1.985564 0.792033 6 7 0 1.555551 -1.055255 0.244787 7 7 0 -1.943838 2.720318 -0.320344 8 7 0 -3.759641 3.467970 0.783464 9 7 0 8.629810 0.828530 -1.738335 10 6 0 -1.498920 -0.196713 -0.124164 11 6 0 -0.868840 -1.561520 0.269919 12 6 0 -1.356876 0.807946 1.038795 13 6 0 -2.968060 -0.400396 -0.484618 14 6 0 -0.773298 -2.487942 -0.938965 15 6 0 0.484343 -1.383553 0.891263 16 6 0 -3.928508 -0.752156 0.455803 17 6 0 -3.410405 -0.241548 -1.794938 18 6 0 2.646545 -0.947021 1.074622 19 6 0 -5.262374 -0.941270 0.156302 20 6 0 -4.740090 -0.422370 -2.148886 21 6 0 -3.247957 2.435170 1.424827 22 6 0 2.385737 -1.203333 2.393217 23 6 0 -5.644066 -0.769104 -1.162318 24 6 0 3.940038 -0.573319 0.493290 25 6 0 -2.930809 3.596645 -0.276159 26 6 0 5.115903 -0.571142 1.249836 27 6 0 4.002989 -0.207947 -0.854849 28 6 0 6.321971 -0.210324 0.681405 29 6 0 5.204965 0.153699 -1.433395 30 6 0 6.373615 0.155417 -0.667384 31 6 0 7.618531 0.527004 -1.258906 32 1 0 -1.530333 -1.997868 1.019790 33 1 0 -0.309801 1.097472 1.110600 34 1 0 -1.677515 0.381440 1.984441 35 1 0 -0.088045 -2.064633 -1.668699 36 1 0 -1.750467 -2.615722 -1.401874 37 1 0 -0.402000 -3.464945 -0.634780 38 1 0 -1.000105 1.231872 -1.316835 39 1 0 -2.680042 0.024177 -2.544447 40 1 0 -5.973702 -1.208778 0.922012 41 1 0 -5.077569 -0.298353 -3.166835 42 1 0 -3.619636 1.987751 2.331487 43 1 0 3.059525 -1.180663 3.232083 44 1 0 -3.048030 4.353588 -1.033123 45 1 0 5.093763 -0.861539 2.290893 46 1 0 3.092471 -0.211767 -1.435460 47 1 0 7.227167 -0.212603 1.271125 48 1 0 5.247029 0.436424 -2.475346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423804 0.000000 3 F 8.710927 4.673637 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946625 3.356965 6.048018 2.974992 0.000000 6 N 2.557928 5.325656 8.661511 3.073116 4.828750 7 N 5.862482 4.479448 6.298295 2.843791 1.349808 8 N 7.011572 4.491317 5.888892 4.798319 2.184344 9 N 9.333276 12.789781 15.664034 9.440788 11.138272 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130229 6.340578 2.383418 3.809135 12 C 3.550782 2.878362 6.364608 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825446 14 C 3.952963 4.172317 6.371269 2.792285 4.991860 15 C 1.745330 4.152662 7.798573 2.983031 4.281210 16 C 5.202577 1.353659 3.579331 3.718342 3.279064 17 C 6.194445 3.607011 3.604234 2.740620 3.636979 18 C 2.535219 6.235080 9.913315 4.311660 5.633656 19 C 6.509657 2.335064 2.339067 4.848679 4.315568 20 C 7.344473 4.101569 2.349372 4.125495 4.596526 21 C 5.788282 3.378351 5.783899 4.210957 1.340288 22 C 1.712069 5.980104 10.094286 5.038297 5.775318 23 C 7.453296 3.585406 1.338215 4.976545 4.855805 24 C 3.974139 7.603878 11.055694 5.099753 6.617466 25 C 6.978948 4.982160 6.172235 4.057858 2.082776 26 C 4.700953 8.689059 12.358846 6.455220 7.721231 27 C 4.959416 8.021459 10.977109 4.825115 6.741573 28 C 6.071266 9.956296 13.448890 7.373226 8.757802 29 C 6.274977 9.377447 12.186065 5.991781 7.904585 30 C 6.752636 10.270830 13.375271 7.178710 8.844350 31 C 8.176437 11.657242 14.625895 8.403759 10.092693 32 H 2.792567 2.406213 6.044672 3.293906 4.038594 33 H 3.253346 3.868235 7.398988 2.520279 2.072736 34 H 3.180025 2.291223 6.433108 3.337617 2.055085 35 H 4.377386 4.998414 6.936510 2.492935 5.170400 36 H 4.823350 4.006342 5.443757 3.067002 5.113608 37 H 3.908469 4.700918 7.049412 3.819859 5.900684 38 H 5.137420 4.527602 6.320605 0.971576 2.519913 39 H 6.387576 4.477586 4.487982 2.324396 3.905694 40 H 6.925851 2.574771 2.601551 5.816208 4.980015 41 H 8.292880 5.180894 2.586985 4.748930 5.424785 42 H 5.645766 2.961090 5.841419 4.859880 2.124633 43 H 2.445003 6.781920 11.049846 6.068054 6.570672 44 H 7.934106 5.977128 6.585527 4.657648 3.120195 45 H 4.433386 8.663275 12.603479 6.945437 7.931089 46 H 4.880077 7.400436 10.050712 3.911963 6.109794 47 H 6.772713 10.812598 14.442378 8.405249 9.648473 48 H 7.094056 9.852405 12.296663 6.157996 8.238372 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584626 10.834740 12.916060 0.000000 10 C 3.194216 2.957281 4.400517 10.307659 0.000000 11 C 2.476814 4.454005 5.823764 9.998488 1.554026 12 C 3.547421 2.418460 3.593634 10.365653 1.543370 13 C 4.628599 3.288598 4.147155 11.729989 1.526363 14 C 2.979496 5.373902 6.881707 10.002820 2.537746 15 C 1.293521 4.919940 6.446728 8.840629 2.524483 16 C 5.496481 4.074236 4.236194 12.846173 2.558862 17 C 5.429854 3.619101 4.531076 12.087805 2.539147 18 C 1.374995 6.038785 7.785637 6.845785 4.380061 19 C 6.819452 4.964585 4.700312 14.132042 3.846636 20 C 6.765006 4.586838 4.969376 13.434564 3.828264 21 C 6.053863 2.197193 1.319030 12.396299 3.519278 22 C 2.308006 6.442334 7.885306 7.758005 4.737199 23 C 7.341410 5.155257 5.028908 14.374552 4.311337 24 C 2.445362 6.791910 8.700648 5.379525 5.486834 25 C 6.483748 1.320611 1.351415 11.976991 4.057459 26 C 3.731031 7.946013 9.762541 4.820352 6.766384 27 C 2.813731 6.650202 8.743847 4.823101 5.550228 28 C 4.860381 8.826991 10.732156 3.501497 7.862282 29 C 4.194769 7.676705 9.811372 3.503990 6.839514 30 C 5.050894 8.710866 10.759222 2.586587 7.899107 31 C 6.443940 9.855477 11.928259 1.159075 9.216253 32 H 3.318407 4.922217 5.907710 10.900655 2.133958 33 H 2.977147 2.711329 4.198532 9.386447 2.147921 34 H 3.942487 3.294436 3.912066 10.968131 2.193712 35 H 2.716924 5.306391 7.078377 9.185653 2.804511 36 H 4.009526 5.447974 6.769327 10.941948 2.747257 37 H 3.226801 6.382289 7.832655 10.061081 3.485011 38 H 3.768421 2.024623 4.126310 9.647570 1.926691 39 H 5.185098 3.571807 4.909199 11.367038 2.702149 40 H 7.561207 5.763770 5.176217 14.983011 4.705574 41 H 7.497356 5.199534 5.614890 13.827607 4.698394 42 H 6.355845 3.221360 2.146397 12.959790 3.911463 43 H 3.346880 7.271246 8.608516 7.731105 5.745604 44 H 7.216758 2.096394 2.142592 12.218646 4.891952 45 H 4.091824 8.317216 9.969942 5.620911 7.052515 46 H 2.428338 5.933381 8.087987 5.642346 4.774997 47 H 5.825003 9.759207 11.597172 3.479686 8.836950 48 H 4.821954 7.846577 10.046403 3.484270 7.171942 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887798 3.062884 0.000000 15 C 1.499615 2.866099 3.844312 2.480135 0.000000 16 C 3.170361 3.063836 1.389456 3.861824 4.479012 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658290 4.371335 5.852676 4.257264 2.213436 19 C 4.438553 4.369379 2.442786 4.872741 5.810382 20 C 4.704769 4.808443 2.431124 4.633135 6.120546 21 C 4.792446 2.524494 3.429980 5.995706 5.366322 22 C 3.902431 4.459468 6.131051 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169978 6.492468 24 C 4.914442 5.501160 6.979113 5.285137 3.571651 25 C 5.581808 3.461677 4.002647 6.489712 6.150489 26 C 6.144773 6.621426 8.269700 6.568688 4.715923 27 C 5.179960 5.774606 6.983526 5.293238 4.100223 28 C 7.328221 7.754308 9.364850 7.626007 5.958054 29 C 6.537153 7.042551 8.246547 6.554568 5.481921 30 C 7.501971 7.943383 9.359980 7.624924 6.283418 31 C 8.873258 9.269104 10.655304 8.922727 7.692210 32 H 1.090999 2.811234 2.623398 2.156385 2.110171 33 H 2.844206 1.088737 3.443061 4.155808 2.614242 34 H 2.714523 1.085801 2.893618 4.194909 2.997311 35 H 2.149652 4.146343 3.530753 1.086864 2.710148 36 H 2.164139 4.222947 2.689155 1.088794 3.430903 37 H 2.158575 4.687242 3.999833 1.088543 2.728847 38 H 3.215285 2.419916 2.688816 3.745830 3.730916 39 H 3.703450 3.899319 2.122760 3.538925 4.878436 40 H 5.158417 5.039434 3.415549 5.669541 6.460483 41 H 5.578554 5.723179 3.413903 5.318313 6.969985 42 H 4.941079 2.860608 3.749433 6.231318 5.502961 43 H 4.934726 5.316923 7.124216 5.813531 3.485995 44 H 6.437025 4.441219 4.786191 7.210396 7.006833 45 H 6.334583 6.779798 8.538682 6.891993 4.845432 46 H 4.519085 5.192151 6.137566 4.513496 3.686333 47 H 8.268453 8.647617 10.347007 8.606341 6.854276 48 H 6.995149 7.489911 8.494171 6.867075 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380095 2.779701 7.962056 0.000000 20 C 2.748060 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190238 6.804926 4.131269 4.812839 22 C 6.620183 7.215326 1.368360 7.972833 8.486343 23 C 2.358334 2.380707 8.588934 1.383506 1.382286 24 C 7.870668 7.705522 1.466535 9.215928 9.074608 25 C 4.521421 4.155530 7.319589 5.120146 4.788850 26 C 9.081004 9.059647 2.503940 10.442291 10.426603 27 C 8.057458 7.472838 2.471645 9.349179 8.840924 28 C 10.267269 10.042529 3.769098 11.619254 11.420364 29 C 9.370698 8.632006 3.747966 10.643838 9.987387 30 C 10.402835 9.856774 4.259226 11.716545 11.226893 31 C 11.743534 11.068669 5.686717 13.041333 12.426942 32 H 2.760638 3.813400 4.307388 3.973681 4.777577 33 H 4.116422 4.455207 3.594611 5.440141 5.706280 34 H 2.947668 4.204132 4.614117 4.235903 5.206714 35 H 4.580968 3.791787 4.031482 5.600558 4.956726 36 H 3.415802 2.923456 5.315196 4.191084 3.782415 37 H 4.580923 4.559249 4.307624 5.533351 5.510790 38 H 3.956534 2.865151 4.874905 5.005958 4.173285 39 H 3.341087 1.079724 6.512558 3.859348 2.144684 40 H 2.146782 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835874 3.389799 1.079580 42 H 3.334769 4.694777 7.032611 4.001148 5.209399 43 H 7.531530 8.246991 2.209022 8.875344 9.505989 44 H 5.390804 4.671933 8.060225 5.861193 5.188234 45 H 9.207654 9.455119 2.734136 10.574139 10.798573 46 H 7.291299 6.512872 2.653292 8.536352 7.867804 47 H 11.198435 11.070660 4.643283 12.560351 12.448121 48 H 9.705403 8.710554 4.612885 10.921134 10.029289 21 22 23 24 25 21 C 0.000000 22 C 6.776061 0.000000 23 C 4.764665 8.792503 0.000000 24 C 7.847678 2.534264 9.728022 0.000000 25 C 2.083976 7.644018 5.216015 8.073982 0.000000 26 C 8.889471 3.026680 11.028808 1.398222 9.189596 27 C 8.047311 3.762477 9.668252 1.398191 7.930155 28 C 9.956649 4.405713 12.120132 2.416766 10.051064 29 C 9.210127 4.942929 10.891580 2.416757 8.909764 30 C 10.106893 5.207365 12.063347 2.792941 9.928112 31 C 11.354475 6.611672 13.326128 4.220452 11.030733 32 H 4.771385 4.225303 4.816041 5.677279 5.910955 33 H 3.243600 3.768917 6.091358 4.608009 3.877969 34 H 2.645234 4.380482 5.192241 5.889991 4.125360 35 H 6.308976 4.833280 5.727494 4.808707 6.486181 36 H 5.978647 5.788414 4.315958 6.336000 6.422923 37 H 6.866791 4.696289 5.918201 5.337353 7.509297 38 H 3.743992 5.581993 5.059066 5.562399 3.225333 39 H 4.678734 7.179793 3.365265 7.308236 4.239168 40 H 4.578304 8.487914 2.155553 9.943332 5.812650 41 H 5.648273 9.350621 2.135559 9.735983 5.304300 42 H 1.077201 6.800833 4.889298 8.190648 3.140515 43 H 7.491646 1.076197 9.758720 2.940265 8.427012 44 H 3.124390 8.493821 5.744395 8.685474 1.076893 45 H 9.011252 2.731428 11.279813 2.155349 9.531994 46 H 7.442348 4.017641 8.758556 2.137561 7.219964 47 H 10.805673 5.067552 13.111063 3.397110 10.958509 48 H 9.558824 5.880366 11.035999 3.397147 9.038830 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780838 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397326 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801538 6.110298 8.060304 7.484090 8.363946 33 H 5.678197 4.916021 6.773104 6.146158 6.979738 34 H 6.899100 6.377858 8.126492 7.687783 8.479620 35 H 6.150563 4.565763 7.074585 5.743894 6.905382 36 H 7.639300 6.260900 8.676995 7.486569 8.615068 37 H 6.509464 5.482736 7.585294 6.720895 7.682255 38 H 6.873443 5.226611 7.725652 6.299123 7.480127 39 H 8.690670 6.897212 9.565425 7.963953 9.247124 40 H 11.112758 10.182989 12.338492 11.505081 12.523715 41 H 11.112528 9.370699 12.031884 10.437417 11.729569 42 H 9.166654 8.548581 10.314546 9.767890 10.593193 43 H 2.920532 4.305731 4.253360 5.305669 5.289059 44 H 9.803809 8.399777 10.562473 9.268830 10.321134 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294483 3.328524 0.000000 34 H 9.846673 2.571637 1.773963 0.000000 35 H 8.140996 3.051659 4.215754 4.674946 0.000000 36 H 9.883081 2.508916 4.709124 4.522768 1.771593 37 H 8.980763 2.482550 4.885745 4.825136 1.768737 38 H 8.647606 4.021465 2.527256 3.475708 3.438402 39 H 10.390672 4.256088 4.486577 4.652260 3.442167 40 H 13.875091 4.513951 6.118344 4.702634 6.487313 41 H 12.865161 5.744482 6.555638 6.209520 5.500865 42 H 11.887855 4.687312 3.638430 2.544113 6.700406 43 H 6.623417 5.160315 4.587259 5.141626 5.891201 44 H 11.334428 6.845352 4.764004 5.173197 7.096410 45 H 4.572044 6.839999 5.867650 6.891235 6.631510 46 H 4.589354 5.530707 4.446570 5.899185 3.688250 47 H 2.664815 8.941149 7.651663 8.952936 8.098450 48 H 2.666825 8.004648 6.646378 8.236627 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783620 0.000000 39 H 3.023020 4.583697 2.405773 0.000000 40 H 5.021519 6.209489 5.975439 4.938088 0.000000 41 H 4.422092 6.188664 4.731786 2.497905 4.283760 42 H 6.214800 6.991696 4.554508 5.339774 4.212605 43 H 6.831469 5.670337 6.556949 8.231802 9.323969 44 H 7.098657 8.263753 3.744276 4.600361 6.581947 45 H 7.972275 6.748385 7.384667 9.197665 11.157203 46 H 5.406864 4.841031 4.341353 5.882808 9.420573 47 H 9.670461 8.509664 8.744830 10.619202 13.243005 48 H 7.709273 7.107735 6.403247 7.938084 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130529 0.000000 43 H 10.389269 7.447222 0.000000 44 H 5.505662 4.152652 9.280201 0.000000 45 H 11.556815 9.167520 2.264024 10.224257 0.000000 46 H 8.351929 8.005008 4.767158 7.662252 4.279378 47 H 13.080878 11.118411 4.706564 11.477776 2.452032 48 H 10.373783 10.204411 6.322570 9.286128 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331197151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932837580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000003154 -0.000001853 2 9 0.000000115 -0.000003716 -0.000001413 3 9 0.000000314 -0.000000418 -0.000001972 4 8 -0.000000047 0.000001469 0.000000494 5 7 -0.000000857 -0.000002032 0.000002966 6 7 0.000000116 0.000000305 -0.000000972 7 7 -0.000000987 0.000000011 0.000003939 8 7 -0.000001082 -0.000002055 0.000004844 9 7 -0.000000245 0.000005470 0.000002220 10 6 0.000000075 -0.000000436 -0.000000175 11 6 0.000000492 -0.000000612 -0.000002125 12 6 -0.000000483 -0.000002063 0.000001105 13 6 0.000000031 -0.000000441 -0.000000664 14 6 0.000000937 0.000001100 -0.000003389 15 6 0.000000625 -0.000001270 -0.000002103 16 6 0.000000432 -0.000001948 -0.000001416 17 6 0.000000216 0.000001297 -0.000000528 18 6 0.000000285 -0.000000384 -0.000000880 19 6 -0.000000037 -0.000002122 -0.000001918 20 6 0.000000377 0.000001314 -0.000000981 21 6 -0.000001034 -0.000003401 0.000002909 22 6 0.000000091 -0.000002836 -0.000001357 23 6 0.000000582 -0.000000386 -0.000001221 24 6 -0.000000017 0.000000715 -0.000000370 25 6 -0.000001558 -0.000000877 0.000004503 26 6 0.000000124 0.000000144 -0.000000208 27 6 0.000000144 0.000002562 0.000000355 28 6 -0.000000141 0.000001323 0.000000386 29 6 0.000000214 0.000003817 0.000001011 30 6 -0.000000037 0.000003163 0.000001027 31 6 -0.000000058 0.000004620 0.000001700 32 1 0.000000577 -0.000001993 -0.000002750 33 1 -0.000000522 -0.000001695 0.000001658 34 1 -0.000000349 -0.000003376 0.000000560 35 1 0.000000869 0.000002316 -0.000002747 36 1 0.000001022 0.000001343 -0.000003707 37 1 0.000001273 0.000000744 -0.000004759 38 1 -0.000000266 0.000001452 0.000001813 39 1 0.000000208 0.000002580 -0.000000092 40 1 0.000000376 -0.000003435 -0.000002105 41 1 0.000000373 0.000002631 -0.000000757 42 1 -0.000001002 -0.000004652 0.000002560 43 1 0.000000058 -0.000003451 -0.000001180 44 1 -0.000001540 0.000000423 0.000005992 45 1 0.000000044 -0.000001348 -0.000000473 46 1 0.000000175 0.000003132 0.000000153 47 1 -0.000000111 0.000000817 0.000000602 48 1 0.000000044 0.000005358 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005992 RMS 0.000001944 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 0.000000068 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -3.77D-11 DEPred=-4.77D-11 R= 7.92D-01 Trust test= 7.92D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.47261029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57130 0.42870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93199 -0.00000 -0.00000 0.00000 0.00000 1.93199 A15 1.93656 -0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11891 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 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-3.14007 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.472033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597297 2.605482 2 9 0 -3.552198 -0.914097 1.745979 3 9 0 -6.931264 -0.946180 -1.482608 4 8 0 -0.781811 0.289186 -1.229416 5 7 0 -2.155345 1.985560 0.792042 6 7 0 1.555550 -1.055258 0.244781 7 7 0 -1.943831 2.720323 -0.320328 8 7 0 -3.759637 3.467969 0.783480 9 7 0 8.629812 0.828528 -1.738334 10 6 0 -1.498921 -0.196714 -0.124164 11 6 0 -0.868841 -1.561522 0.269911 12 6 0 -1.356875 0.807940 1.038799 13 6 0 -2.968061 -0.400395 -0.484619 14 6 0 -0.773300 -2.487938 -0.938977 15 6 0 0.484343 -1.383559 0.891256 16 6 0 -3.928509 -0.752157 0.455802 17 6 0 -3.410406 -0.241541 -1.794937 18 6 0 2.646544 -0.947024 1.074618 19 6 0 -5.262375 -0.941269 0.156300 20 6 0 -4.740092 -0.422361 -2.148886 21 6 0 -3.247957 2.435163 1.424835 22 6 0 2.385735 -1.203341 2.393212 23 6 0 -5.644067 -0.769098 -1.162318 24 6 0 3.940037 -0.573320 0.493288 25 6 0 -2.930802 3.596650 -0.276140 26 6 0 5.115893 -0.571092 1.249848 27 6 0 4.002999 -0.207997 -0.854864 28 6 0 6.321962 -0.210275 0.681418 29 6 0 5.204976 0.153648 -1.433410 30 6 0 6.373616 0.155416 -0.667384 31 6 0 7.618533 0.527003 -1.258905 32 1 0 -1.530333 -1.997874 1.019782 33 1 0 -0.309800 1.097465 1.110605 34 1 0 -1.677515 0.381431 1.984443 35 1 0 -0.088048 -2.064625 -1.668710 36 1 0 -1.750470 -2.615716 -1.401885 37 1 0 -0.402001 -3.464943 -0.634798 38 1 0 -1.000102 1.231877 -1.316827 39 1 0 -2.680043 0.024185 -2.544446 40 1 0 -5.973702 -1.208778 0.922011 41 1 0 -5.077572 -0.298340 -3.166834 42 1 0 -3.619640 1.987736 2.331489 43 1 0 3.059522 -1.180677 3.232078 44 1 0 -3.048019 4.353600 -1.033098 45 1 0 5.093745 -0.861445 2.290917 46 1 0 3.092488 -0.211854 -1.435486 47 1 0 7.227150 -0.212514 1.271149 48 1 0 5.247047 0.436335 -2.475370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710925 4.673637 0.000000 4 O 4.534365 4.239801 6.277421 0.000000 5 N 4.946619 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325657 8.661512 3.073116 4.828749 7 N 5.862476 4.479450 6.298303 2.843793 1.349808 8 N 7.011566 4.491317 5.888895 4.798318 2.184344 9 N 9.333277 12.789783 15.664037 9.440790 11.138273 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130231 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825447 14 C 3.952964 4.172319 6.371269 2.792283 4.991860 15 C 1.745330 4.152663 7.798573 2.983030 4.281210 16 C 5.202575 1.353659 3.579331 3.718342 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235079 9.913314 4.311659 5.633652 19 C 6.509655 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596526 21 C 5.788277 3.378348 5.783896 4.210955 1.340288 22 C 1.712068 5.980102 10.094284 5.038295 5.775313 23 C 7.453294 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055694 5.099752 6.617462 25 C 6.978942 4.982162 6.172242 4.057858 2.082776 26 C 4.700953 8.689051 12.358842 6.455210 7.721202 27 C 4.959418 8.021469 10.977116 4.825130 6.741601 28 C 6.071266 9.956289 13.448887 7.373217 8.757777 29 C 6.274979 9.377457 12.186072 5.991794 7.904610 30 C 6.752637 10.270831 13.375273 7.178712 8.844350 31 C 8.176438 11.657244 14.625898 8.403761 10.092694 32 H 2.792566 2.406216 6.044673 3.293906 4.038595 33 H 3.253340 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337616 2.055085 35 H 4.377389 4.998415 6.936508 2.492932 5.170398 36 H 4.823351 4.006343 5.443757 3.067002 5.113608 37 H 3.908473 4.700921 7.049413 3.819857 5.900684 38 H 5.137414 4.527603 6.320609 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925848 2.574770 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424786 42 H 5.645762 2.961081 5.841408 4.859876 2.124632 43 H 2.445002 6.781917 11.049844 6.068053 6.570668 44 H 7.934101 5.977131 6.585538 4.657650 3.120195 45 H 4.433386 8.663260 12.603472 6.945419 7.931039 46 H 4.880080 7.400455 10.050724 3.911994 6.109850 47 H 6.772713 10.812587 14.442372 8.405235 9.648434 48 H 7.094058 9.852420 12.296673 6.158017 8.238415 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000071 2.252669 0.000000 9 N 7.584627 10.834738 12.916061 0.000000 10 C 3.194216 2.957284 4.400518 10.307662 0.000000 11 C 2.476814 4.454008 5.823764 9.998490 1.554026 12 C 3.547421 2.418461 3.593634 10.365655 1.543370 13 C 4.628599 3.288604 4.147156 11.729991 1.526363 14 C 2.979497 5.373905 6.881707 10.002821 2.537746 15 C 1.293521 4.919940 6.446728 8.840630 2.524483 16 C 5.496482 4.074241 4.236195 12.846175 2.558862 17 C 5.429854 3.619109 4.531078 12.087808 2.539147 18 C 1.374995 6.038779 7.785632 6.845785 4.380060 19 C 6.819453 4.964591 4.700314 14.132044 3.846636 20 C 6.765006 4.586846 4.969379 13.434567 3.828263 21 C 6.053862 2.197193 1.319030 12.396302 3.519276 22 C 2.308005 6.442327 7.885301 7.758006 4.737197 23 C 7.341411 5.155264 5.028910 14.374555 4.311337 24 C 2.445362 6.791904 8.700644 5.379526 5.486834 25 C 6.483746 1.320611 1.351415 11.976990 4.057461 26 C 3.731034 7.945978 9.762507 4.820352 6.766375 27 C 2.813730 6.650231 8.743878 4.823101 5.550241 28 C 4.860383 8.826961 10.732126 3.501497 7.862274 29 C 4.194769 7.676732 9.811402 3.503990 6.839525 30 C 5.050894 8.710863 10.759221 2.586587 7.899109 31 C 6.443941 9.855475 11.928259 1.159075 9.216256 32 H 3.318407 4.922220 5.907712 10.900655 2.133958 33 H 2.977146 2.711327 4.198532 9.386450 2.147921 34 H 3.942488 3.294437 3.912066 10.968133 2.193712 35 H 2.716926 5.306391 7.078375 9.185655 2.804509 36 H 4.009527 5.447978 6.769327 10.941950 2.747256 37 H 3.226802 6.382291 7.832655 10.061080 3.485010 38 H 3.768417 2.024625 4.126309 9.647570 1.926691 39 H 5.185098 3.571816 4.909201 11.367040 2.702149 40 H 7.561208 5.763775 5.176218 14.983013 4.705574 41 H 7.497356 5.199543 5.614892 13.827610 4.698394 42 H 6.355844 3.221359 2.146397 12.959795 3.911458 43 H 3.346880 7.271240 8.608511 7.731108 5.745603 44 H 7.216757 2.096394 2.142592 12.218643 4.891955 45 H 4.091828 8.317159 9.969883 5.620911 7.052498 46 H 2.428334 5.933443 8.088048 5.642346 4.775022 47 H 5.825005 9.759161 11.597123 3.479686 8.836937 48 H 4.821952 7.846626 10.046455 3.484270 7.171959 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887798 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480135 0.000000 16 C 3.170362 3.063835 1.389456 3.861825 4.479012 17 C 3.530652 3.653555 1.392063 3.568374 4.867125 18 C 3.658291 4.371332 5.852675 4.257266 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810383 20 C 4.704769 4.808443 2.431123 4.633133 6.120545 21 C 4.792445 2.524494 3.429977 5.995703 5.366321 22 C 3.902430 4.459464 6.131049 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169977 6.492468 24 C 4.914443 5.501158 6.979113 5.285139 3.571651 25 C 5.581809 3.461678 4.002652 6.489713 6.150488 26 C 6.144775 6.621405 8.269693 6.568702 4.715925 27 C 5.179959 5.774629 6.983535 5.293226 4.100222 28 C 7.328223 7.754290 9.364844 7.626019 5.958055 29 C 6.537152 7.042571 8.246556 6.554558 5.481920 30 C 7.501972 7.943384 9.359982 7.624926 6.283418 31 C 8.873259 9.269106 10.655306 8.922729 7.692211 32 H 1.090999 2.811234 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714524 1.085801 2.893618 4.194910 2.997311 35 H 2.149651 4.146342 3.530751 1.086864 2.710148 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688818 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878435 40 H 5.158418 5.039433 3.415549 5.669543 6.460483 41 H 5.578554 5.723180 3.413903 5.318312 6.969985 42 H 4.941076 2.860607 3.749425 6.231313 5.502961 43 H 4.934725 5.316920 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786198 7.210399 7.006833 45 H 6.334588 6.779760 8.538670 6.892018 4.845436 46 H 4.519083 5.192196 6.137585 4.513469 3.686332 47 H 8.268456 8.647589 10.346997 8.606359 6.854277 48 H 6.995147 7.489944 8.494186 6.867056 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739339 0.000000 19 C 1.380095 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400174 4.190235 6.804923 4.131265 4.812836 22 C 6.620181 7.215324 1.368360 7.972831 8.486341 23 C 2.358334 2.380707 8.588933 1.383506 1.382286 24 C 7.870668 7.705522 1.466535 9.215929 9.074608 25 C 4.521425 4.155536 7.319583 5.120151 4.788857 26 C 9.080997 9.059641 2.503940 10.442285 10.426598 27 C 8.057467 7.472846 2.471646 9.349187 8.840932 28 C 10.267263 10.042524 3.769098 11.619250 11.420360 29 C 9.370707 8.632015 3.747967 10.643846 9.987395 30 C 10.402837 9.856776 4.259227 11.716547 11.226895 31 C 11.743536 11.068671 5.686718 13.041335 12.426945 32 H 2.760640 3.813400 4.307388 3.973683 4.777578 33 H 4.116421 4.455207 3.594607 5.440141 5.706280 34 H 2.947667 4.204132 4.614115 4.235902 5.206714 35 H 4.580967 3.791784 4.031485 5.600558 4.956723 36 H 3.415803 2.923454 5.315198 4.191085 3.782414 37 H 4.580925 4.559248 4.307626 5.533354 5.510789 38 H 3.956535 2.865156 4.874900 5.005961 4.173290 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835874 3.389798 1.079580 42 H 3.334758 4.694769 7.032610 4.001136 5.209389 43 H 7.531528 8.246989 2.209022 8.875342 9.505987 44 H 5.390811 4.671943 8.060219 5.861201 5.188246 45 H 9.207642 9.455108 2.734136 10.574128 10.798564 46 H 7.291317 6.512889 2.653293 8.536368 7.867818 47 H 11.198425 11.070652 4.643283 12.560343 12.448114 48 H 9.705416 8.710568 4.612886 10.921146 10.029301 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764661 8.792502 0.000000 24 C 7.847676 2.534264 9.728022 0.000000 25 C 2.083976 7.644012 5.216021 8.073977 0.000000 26 C 8.889442 3.026679 11.028803 1.398222 9.189560 27 C 8.047340 3.762479 9.668260 1.398191 7.930186 28 C 9.956624 4.405712 12.120128 2.416766 10.051031 29 C 9.210155 4.942931 10.891588 2.416757 8.909793 30 C 10.106894 5.207367 12.063349 2.792942 9.928109 31 C 11.354477 6.611673 13.326131 4.220453 11.030731 32 H 4.771385 4.225302 4.816042 5.677279 5.910958 33 H 3.243600 3.768912 6.091358 4.608006 3.877968 34 H 2.645235 4.380478 5.192241 5.889990 4.125361 35 H 6.308972 4.833282 5.727492 4.808710 6.486180 36 H 5.978645 5.788415 4.315958 6.336003 6.422926 37 H 6.866789 4.696292 5.918202 5.337354 7.509298 38 H 3.743990 5.581986 5.059070 5.562394 3.225334 39 H 4.678732 7.179791 3.365265 7.308236 4.239174 40 H 4.578299 8.487912 2.155553 9.943332 5.812655 41 H 5.648269 9.350619 2.135559 9.735983 5.304307 42 H 1.077201 6.800832 4.889287 8.190648 3.140515 43 H 7.491643 1.076197 9.758718 2.940266 8.427006 44 H 3.124390 8.493814 5.744405 8.685467 1.076893 45 H 9.011200 2.731424 11.279804 2.155349 9.531933 46 H 7.442404 4.017646 8.758569 2.137561 7.220028 47 H 10.805632 5.067550 13.111056 3.397111 10.958458 48 H 9.558871 5.880369 11.036011 3.397147 9.038883 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110296 8.060306 7.484088 8.363946 33 H 5.678170 4.916048 6.773083 6.146182 6.979739 34 H 6.899081 6.377878 8.126476 7.687801 8.479622 35 H 6.150579 4.565751 7.074599 5.743884 6.905385 36 H 7.639313 6.260890 8.677007 7.486561 8.615070 37 H 6.509486 5.482714 7.585312 6.720876 7.682255 38 H 6.873421 5.226630 7.725633 6.299140 7.480125 39 H 8.690664 6.897220 9.565421 7.963962 9.247126 40 H 11.112751 10.182996 12.338487 11.505088 12.523717 41 H 11.112524 9.370706 12.031881 10.437425 11.729571 42 H 9.166629 8.548609 10.314525 9.767916 10.593197 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803770 8.399809 10.562437 9.268860 10.321130 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294484 3.328524 0.000000 34 H 9.846675 2.571638 1.773962 0.000000 35 H 8.140999 3.051660 4.215753 4.674946 0.000000 36 H 9.883083 2.508916 4.709124 4.522768 1.771593 37 H 8.980763 2.482551 4.885744 4.825137 1.768737 38 H 8.647605 4.021465 2.527253 3.475706 3.438399 39 H 10.390674 4.256087 4.486578 4.652261 3.442162 40 H 13.875093 4.513952 6.118343 4.702633 6.487313 41 H 12.865164 5.744482 6.555639 6.209519 5.500862 42 H 11.887860 4.687309 3.638431 2.544112 6.700400 43 H 6.623419 5.160313 4.587255 5.141624 5.891204 44 H 11.334424 6.845357 4.764003 5.173197 7.096410 45 H 4.572043 6.840005 5.867603 6.891199 6.631536 46 H 4.589354 5.530703 4.446623 5.899223 3.688220 47 H 2.664816 8.941152 7.651629 8.952911 8.098470 48 H 2.666825 8.004645 6.646417 8.236656 5.947162 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783619 0.000000 39 H 3.023017 4.583694 2.405779 0.000000 40 H 5.021520 6.209492 5.975441 4.938088 0.000000 41 H 4.422091 6.188662 4.731791 2.497905 4.283760 42 H 6.214793 6.991692 4.554505 5.339768 4.212593 43 H 6.831469 5.670339 6.556944 8.231801 9.323966 44 H 7.098662 8.263756 3.744278 4.600371 6.581955 45 H 7.972298 6.748425 7.384632 9.197656 11.157192 46 H 5.406840 4.840986 4.341398 5.882825 9.420587 47 H 9.670478 8.509693 8.744802 10.619194 13.242996 48 H 7.709256 7.107701 6.403279 7.938098 11.838657 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.389268 7.447222 0.000000 44 H 5.505675 4.152652 9.280195 0.000000 45 H 11.556808 9.167473 2.264013 10.224192 0.000000 46 H 8.351941 8.005059 4.767165 7.662318 4.279378 47 H 13.080873 11.118375 4.706559 11.477720 2.452030 48 H 10.373794 10.204454 6.322575 9.286185 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331037829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932678268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 753. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000003400 -0.000001918 2 9 0.000000134 -0.000003736 -0.000001405 3 9 0.000000469 -0.000000399 -0.000001885 4 8 -0.000000048 0.000001437 0.000000468 5 7 -0.000000820 -0.000001880 0.000002801 6 7 0.000000207 0.000000216 -0.000001189 7 7 -0.000000972 -0.000000163 0.000003631 8 7 -0.000001321 -0.000002477 0.000004694 9 7 -0.000000327 0.000005494 0.000002291 10 6 0.000000078 -0.000000363 -0.000000275 11 6 0.000000461 -0.000000708 -0.000002118 12 6 -0.000000455 -0.000002009 0.000001105 13 6 0.000000189 -0.000000385 -0.000000659 14 6 0.000000938 0.000001038 -0.000003418 15 6 0.000000515 -0.000001022 -0.000001869 16 6 0.000000163 -0.000002046 -0.000001377 17 6 0.000000163 0.000001295 -0.000000608 18 6 0.000000027 -0.000000601 -0.000000891 19 6 0.000000198 -0.000002097 -0.000001780 20 6 0.000000338 0.000001306 -0.000000902 21 6 -0.000001187 -0.000003131 0.000003240 22 6 0.000000093 -0.000002546 -0.000001184 23 6 0.000000402 -0.000000390 -0.000001462 24 6 0.000000109 0.000000711 -0.000000234 25 6 -0.000001253 -0.000000720 0.000004893 26 6 0.000000247 0.000000095 -0.000000055 27 6 0.000000124 0.000002669 0.000000103 28 6 -0.000000037 0.000001317 0.000000441 29 6 0.000000141 0.000003898 0.000000923 30 6 -0.000000126 0.000003180 0.000001116 31 6 0.000000131 0.000004561 0.000001547 32 1 0.000000561 -0.000001998 -0.000002786 33 1 -0.000000525 -0.000001659 0.000001656 34 1 -0.000000383 -0.000003395 0.000000568 35 1 0.000000877 0.000002313 -0.000002753 36 1 0.000001033 0.000001340 -0.000003698 37 1 0.000001266 0.000000742 -0.000004745 38 1 -0.000000327 0.000001520 0.000001787 39 1 0.000000220 0.000002605 -0.000000079 40 1 0.000000318 -0.000003433 -0.000002137 41 1 0.000000398 0.000002620 -0.000000765 42 1 -0.000000979 -0.000004574 0.000002580 43 1 0.000000067 -0.000003447 -0.000001174 44 1 -0.000001496 0.000000350 0.000005962 45 1 0.000000019 -0.000001409 -0.000000514 46 1 0.000000143 0.000003129 0.000000176 47 1 -0.000000117 0.000000784 0.000000590 48 1 0.000000039 0.000005366 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000036 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -4.09D-12 DEPred=-2.47D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.39286696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 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2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 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2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.325592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597316 2.605483 2 9 0 -3.552197 -0.914076 1.745986 3 9 0 -6.931268 -0.946172 -1.482596 4 8 0 -0.781809 0.289168 -1.229425 5 7 0 -2.155331 1.985561 0.792027 6 7 0 1.555546 -1.055263 0.244785 7 7 0 -1.943820 2.720313 -0.320351 8 7 0 -3.759614 3.467978 0.783464 9 7 0 8.629796 0.828571 -1.738324 10 6 0 -1.498919 -0.196722 -0.124168 11 6 0 -0.868844 -1.561530 0.269915 12 6 0 -1.356865 0.807939 1.038788 13 6 0 -2.968060 -0.400398 -0.484618 14 6 0 -0.773306 -2.487954 -0.938968 15 6 0 0.484340 -1.383569 0.891259 16 6 0 -3.928509 -0.752146 0.455807 17 6 0 -3.410407 -0.241556 -1.794938 18 6 0 2.646540 -0.947032 1.074621 19 6 0 -5.262377 -0.941254 0.156310 20 6 0 -4.740094 -0.422372 -2.148883 21 6 0 -3.247936 2.435174 1.424824 22 6 0 2.385734 -1.203357 2.393214 23 6 0 -5.644070 -0.769094 -1.162310 24 6 0 3.940032 -0.573321 0.493291 25 6 0 -2.930785 3.596647 -0.276163 26 6 0 5.115895 -0.571130 1.249841 27 6 0 4.002984 -0.207952 -0.854849 28 6 0 6.321961 -0.210302 0.681412 29 6 0 5.204958 0.153704 -1.433392 30 6 0 6.373606 0.155436 -0.667378 31 6 0 7.618520 0.527035 -1.258897 32 1 0 -1.530339 -1.997875 1.019787 33 1 0 -0.309788 1.097460 1.110588 34 1 0 -1.677502 0.381437 1.984436 35 1 0 -0.088051 -2.064647 -1.668702 36 1 0 -1.750476 -2.615730 -1.401877 37 1 0 -0.402012 -3.464958 -0.634783 38 1 0 -1.000100 1.231859 -1.316844 39 1 0 -2.680044 0.024160 -2.544450 40 1 0 -5.973704 -1.208751 0.922024 41 1 0 -5.077574 -0.298360 -3.166832 42 1 0 -3.619615 1.987757 2.331484 43 1 0 3.059522 -1.180693 3.232080 44 1 0 -3.048004 4.353591 -1.033126 45 1 0 5.093754 -0.861522 2.290899 46 1 0 3.092467 -0.211782 -1.435462 47 1 0 7.227155 -0.212569 1.271134 48 1 0 5.247022 0.436428 -2.475344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423806 0.000000 3 F 8.710925 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946631 3.356958 6.048020 2.974992 0.000000 6 N 2.557928 5.325653 8.661510 3.073112 4.828736 7 N 5.862490 4.479443 6.298299 2.843792 1.349808 8 N 7.011576 4.491310 5.888899 4.798320 2.184344 9 N 9.333277 12.789769 15.664030 9.440776 11.138234 10 C 3.794068 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130234 6.340579 2.383418 3.809134 12 C 3.550788 2.878358 6.364609 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825447 14 C 3.952959 4.172326 6.371272 2.792283 4.991860 15 C 1.745330 4.152663 7.798573 2.983032 4.281208 16 C 5.202578 1.353659 3.579331 3.718341 3.279061 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235075 9.913312 4.311658 5.633642 19 C 6.509657 2.335064 2.339067 4.848679 4.315567 20 C 7.344472 4.101569 2.349372 4.125495 4.596530 21 C 5.788286 3.378342 5.783903 4.210957 1.340288 22 C 1.712068 5.980101 10.094283 5.038300 5.775315 23 C 7.453295 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603871 11.055691 5.099747 6.617444 25 C 6.978955 4.982154 6.172240 4.057859 2.082776 26 C 4.700954 8.689050 12.358843 6.455214 7.721203 27 C 4.959417 8.021453 10.977108 4.825109 6.741553 28 C 6.071266 9.956285 13.448885 7.373217 8.757769 29 C 6.274978 9.377440 12.186063 5.991772 7.904558 30 C 6.752637 10.270820 13.375267 7.178701 8.844318 31 C 8.176438 11.657231 14.625891 8.403748 10.092657 32 H 2.792565 2.406221 6.044670 3.293906 4.038595 33 H 3.253355 3.868233 7.398988 2.520278 2.072736 34 H 3.180028 2.291220 6.433110 3.337616 2.055085 35 H 4.377384 4.998421 6.936514 2.492932 5.170398 36 H 4.823347 4.006353 5.443762 3.066999 5.113609 37 H 3.908463 4.700928 7.049415 3.819857 5.900684 38 H 5.137427 4.527600 6.320605 0.971576 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905701 40 H 6.925849 2.574771 2.601552 5.816208 4.980011 41 H 8.292879 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961078 5.841420 4.859878 2.124633 43 H 2.445003 6.781916 11.049843 6.068059 6.570670 44 H 7.934114 5.977122 6.585534 4.657650 3.120195 45 H 4.433387 8.663266 12.603475 6.945431 7.931061 46 H 4.880078 7.400432 10.050712 3.911959 6.109779 47 H 6.772714 10.812587 14.442373 8.405239 9.648438 48 H 7.094057 9.852398 12.296661 6.157987 8.238346 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834699 12.916012 0.000000 10 C 3.194210 2.957282 4.400519 10.307647 0.000000 11 C 2.476814 4.454006 5.823765 9.998489 1.554026 12 C 3.547407 2.418461 3.593634 10.365624 1.543370 13 C 4.628595 3.288600 4.147159 11.729979 1.526363 14 C 2.979501 5.373903 6.881710 10.002831 2.537746 15 C 1.293521 4.919940 6.446725 8.840630 2.524483 16 C 5.496478 4.074234 4.236193 12.846163 2.558862 17 C 5.429851 3.619109 4.531086 12.087798 2.539147 18 C 1.374995 6.038773 7.785622 6.845785 4.380056 19 C 6.819450 4.964584 4.700313 14.132034 3.846636 20 C 6.765004 4.586845 4.969388 13.434559 3.828263 21 C 6.053849 2.197193 1.319030 12.396257 3.519278 22 C 2.308006 6.442333 7.885300 7.758006 4.737199 23 C 7.341409 5.155260 5.028915 14.374546 4.311337 24 C 2.445362 6.791889 8.700624 5.379526 5.486827 25 C 6.483735 1.320611 1.351415 11.976945 4.057461 26 C 3.731033 7.945985 9.762508 4.820352 6.766376 27 C 2.813731 6.650181 8.743824 4.823101 5.550221 28 C 4.860382 8.826957 10.732116 3.501497 7.862271 29 C 4.194769 7.676677 9.811342 3.503990 6.839505 30 C 5.050894 8.710832 10.759183 2.586587 7.899097 31 C 6.443941 9.855439 11.928215 1.159075 9.216242 32 H 3.318408 4.922219 5.907712 10.900657 2.133958 33 H 2.977130 2.711328 4.198532 9.386414 2.147920 34 H 3.942474 3.294437 3.912066 10.968103 2.193712 35 H 2.716929 5.306390 7.078378 9.185664 2.804510 36 H 4.009530 5.447975 6.769332 10.941958 2.747257 37 H 3.226810 6.382290 7.832657 10.061101 3.485011 38 H 3.768413 2.024624 4.126311 9.647548 1.926691 39 H 5.185095 3.571819 4.909213 11.367031 2.702149 40 H 7.561206 5.763767 5.176214 14.983003 4.705574 41 H 7.497354 5.199544 5.614905 13.827603 4.698394 42 H 6.355830 3.221359 2.146397 12.959750 3.911461 43 H 3.346880 7.271247 8.608512 7.731107 5.745605 44 H 7.216747 2.096394 2.142592 12.218596 4.891954 45 H 4.091826 8.317189 9.969908 5.620911 7.052507 46 H 2.428336 5.933367 8.087972 5.642346 4.774991 47 H 5.825004 9.759171 11.597127 3.479686 8.836939 48 H 4.821953 7.846549 10.046373 3.484270 7.171933 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170364 3.063835 1.389456 3.861830 4.479012 17 C 3.530650 3.653557 1.392063 3.568373 4.867124 18 C 3.658290 4.371322 5.852672 4.257268 2.213436 19 C 4.438556 4.369378 2.442786 4.872748 5.810382 20 C 4.704767 4.808445 2.431124 4.633133 6.120545 21 C 4.792446 2.524494 3.429981 5.995706 5.366318 22 C 3.902430 4.459464 6.131049 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169981 6.492467 24 C 4.914443 5.501142 6.979108 5.285143 3.571651 25 C 5.581809 3.461678 4.002651 6.489714 6.150487 26 C 6.144774 6.621404 8.269693 6.568697 4.715924 27 C 5.179959 5.774588 6.983521 5.293244 4.100223 28 C 7.328222 7.754283 9.364842 7.626018 5.958055 29 C 6.537153 7.042529 8.246541 6.554575 5.481921 30 C 7.501971 7.943358 9.359972 7.624934 6.283418 31 C 8.873259 9.269077 10.655295 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110171 33 H 2.844205 1.088737 3.443062 4.155805 2.614239 34 H 2.714522 1.085801 2.893620 4.194909 2.997306 35 H 2.149651 4.146341 3.530755 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158575 4.687241 3.999835 1.088543 2.728847 38 H 3.215285 2.419915 2.688816 3.745828 3.730917 39 H 3.703446 3.899322 2.122760 3.538917 4.878434 40 H 5.158420 5.039433 3.415549 5.669550 6.460483 41 H 5.578551 5.723182 3.413903 5.318310 6.969983 42 H 4.941077 2.860607 3.749432 6.231317 5.502956 43 H 4.934725 5.316921 7.124215 5.813531 3.485995 44 H 6.437027 4.441220 4.786195 7.210399 7.006833 45 H 6.334585 6.779776 8.538676 6.892004 4.845434 46 H 4.519084 5.192138 6.137562 4.513498 3.686332 47 H 8.268455 8.647590 10.346998 8.606352 6.854276 48 H 6.995148 7.489890 8.494165 6.867081 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739338 0.000000 19 C 1.380095 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076423 2.419903 0.000000 21 C 3.400174 4.190245 6.804911 4.131267 4.812846 22 C 6.620181 7.215325 1.368360 7.972831 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870662 7.705518 1.466535 9.215924 9.074605 25 C 4.521419 4.155540 7.319576 5.120146 4.788861 26 C 9.080997 9.059642 2.503940 10.442285 10.426599 27 C 8.057453 7.472834 2.471646 9.349175 8.840922 28 C 10.267260 10.042523 3.769099 11.619247 11.420359 29 C 9.370692 8.632002 3.747967 10.643833 9.987384 30 C 10.402827 9.856769 4.259227 11.716539 11.226889 31 C 11.743525 11.068662 5.686718 13.041326 12.426937 32 H 2.760641 3.813396 4.307388 3.973682 4.777573 33 H 4.116421 4.455208 3.594596 5.440141 5.706281 34 H 2.947668 4.204134 4.614102 4.235904 5.206717 35 H 4.580973 3.791786 4.031485 5.600565 4.956727 36 H 3.415811 2.923451 5.315199 4.191093 3.782413 37 H 4.580930 4.559245 4.307631 5.533359 5.510788 38 H 3.956532 2.865153 4.874901 5.005957 4.173287 39 H 3.341087 1.079724 6.512556 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835873 3.389798 1.079580 42 H 3.334763 4.694780 7.032595 4.001144 5.209403 43 H 7.531528 8.246991 2.209022 8.875341 9.505988 44 H 5.390804 4.671945 8.060214 5.861193 5.188247 45 H 9.207647 9.455114 2.734136 10.574133 10.798569 46 H 7.291296 6.512870 2.653293 8.536351 7.867803 47 H 11.198426 11.070653 4.643284 12.560343 12.448115 48 H 9.705396 8.710550 4.612886 10.921129 10.029286 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764668 8.792501 0.000000 24 C 7.847655 2.534264 9.728019 0.000000 25 C 2.083977 7.644016 5.216020 8.073960 0.000000 26 C 8.889440 3.026680 11.028803 1.398222 9.189565 27 C 8.047289 3.762478 9.668250 1.398192 7.930132 28 C 9.956613 4.405714 12.120126 2.416766 10.051026 29 C 9.210099 4.942930 10.891577 2.416757 8.909734 30 C 10.106858 5.207366 12.063343 2.792941 9.928075 31 C 11.354436 6.611673 13.326123 4.220453 11.030690 32 H 4.771386 4.225302 4.816040 5.677280 5.910957 33 H 3.243600 3.768915 6.091359 4.607986 3.877969 34 H 2.645234 4.380474 5.192243 5.889972 4.125361 35 H 6.308975 4.833280 5.727498 4.808713 6.486182 36 H 5.978650 5.788414 4.315962 6.336006 6.422926 37 H 6.866791 4.696289 5.918204 5.337364 7.509299 38 H 3.743992 5.581995 5.059066 5.562389 3.225335 39 H 4.678743 7.179793 3.365265 7.308232 4.239182 40 H 4.578299 8.487911 2.155553 9.943327 5.812647 41 H 5.648282 9.350620 2.135559 9.735981 5.304314 42 H 1.077201 6.800825 4.889299 8.190625 3.140515 43 H 7.491641 1.076197 9.758718 2.940265 8.427011 44 H 3.124390 8.493820 5.744401 8.685451 1.076893 45 H 9.011220 2.731428 11.279808 2.155349 9.531962 46 H 7.442333 4.017643 8.758555 2.137561 7.219950 47 H 10.805633 5.067552 13.111056 3.397111 10.958467 48 H 9.558797 5.880367 11.035996 3.397147 9.038800 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801540 6.110298 8.060306 7.484090 8.363947 33 H 5.678170 4.915998 6.773074 6.146132 6.979708 34 H 6.899077 6.377840 8.126466 7.687762 8.479595 35 H 6.150572 4.565769 7.074595 5.743901 6.905391 36 H 7.639309 6.260905 8.677005 7.486576 8.615077 37 H 6.509481 5.482746 7.585313 6.720908 7.682272 38 H 6.873429 5.226599 7.725635 6.299107 7.480109 39 H 8.690666 6.897209 9.565420 7.963949 9.247119 40 H 11.112751 10.182985 12.338484 11.505076 12.523708 41 H 11.112525 9.370698 12.031880 10.437416 11.729566 42 H 9.166623 8.548559 10.314511 9.767862 10.593160 43 H 2.920532 4.305732 4.253360 5.305671 5.289061 44 H 9.803778 8.399755 10.562434 9.268800 10.321095 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294450 3.328526 0.000000 34 H 9.846646 2.571639 1.773962 0.000000 35 H 8.141007 3.051660 4.215749 4.674944 0.000000 36 H 9.883091 2.508917 4.709123 4.522770 1.771593 37 H 8.980783 2.482550 4.885742 4.825136 1.768737 38 H 8.647586 4.021465 2.527255 3.475707 3.438399 39 H 10.390666 4.256082 4.486579 4.652263 3.442161 40 H 13.875083 4.513953 6.118343 4.702634 6.487321 41 H 12.865158 5.744477 6.555640 6.209523 5.500864 42 H 11.887818 4.687311 3.638430 2.544112 6.700404 43 H 6.623418 5.160314 4.587260 5.141620 5.891201 44 H 11.334383 6.845355 4.764004 5.173197 7.096412 45 H 4.572044 6.840002 5.867624 6.891211 6.631520 46 H 4.589355 5.530706 4.446552 5.899172 3.688253 47 H 2.664815 8.941151 7.651631 8.952908 8.098461 48 H 2.666825 8.004648 6.646353 8.236607 5.947188 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023009 4.583689 2.405778 0.000000 40 H 5.021530 6.209499 5.975437 4.938088 0.000000 41 H 4.422087 6.188659 4.731788 2.497905 4.283760 42 H 6.214801 6.991696 4.554507 5.339780 4.212598 43 H 6.831468 5.670336 6.556953 8.231803 9.323965 44 H 7.098661 8.263756 3.744278 4.600378 6.581944 45 H 7.972285 6.748403 7.384654 9.197661 11.157197 46 H 5.406865 4.841036 4.341345 5.882806 9.420571 47 H 9.670472 8.509685 8.744812 10.619196 13.242996 48 H 7.709278 7.107746 6.403231 7.938080 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389269 7.447215 0.000000 44 H 5.505679 4.152652 9.280202 0.000000 45 H 11.556812 9.167488 2.264022 10.224225 0.000000 46 H 8.351929 8.004992 4.767161 7.662238 4.279378 47 H 13.080874 11.118372 4.706563 11.477732 2.452031 48 H 10.373782 10.204385 6.322572 9.286098 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336581978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938222411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000003310 -0.000001970 2 9 0.000000103 -0.000003712 -0.000001566 3 9 0.000000334 -0.000000415 -0.000001943 4 8 -0.000000095 0.000001478 0.000000465 5 7 -0.000000874 -0.000001984 0.000002930 6 7 0.000000262 0.000000228 -0.000000962 7 7 -0.000000938 -0.000000178 0.000003913 8 7 -0.000001308 -0.000002312 0.000004734 9 7 0.000000032 0.000005558 0.000002100 10 6 0.000000049 -0.000000357 -0.000000218 11 6 0.000000527 -0.000000703 -0.000002057 12 6 -0.000000498 -0.000001986 0.000001125 13 6 0.000000032 -0.000000447 -0.000000646 14 6 0.000000942 0.000001055 -0.000003413 15 6 0.000000334 -0.000001158 -0.000001923 16 6 0.000000412 -0.000002004 -0.000001333 17 6 0.000000274 0.000001310 -0.000000489 18 6 0.000000549 -0.000000409 -0.000000905 19 6 0.000000175 -0.000002120 -0.000001747 20 6 0.000000403 0.000001341 -0.000001005 21 6 -0.000000952 -0.000003286 0.000003003 22 6 0.000000163 -0.000002586 -0.000001474 23 6 0.000000413 -0.000000410 -0.000001335 24 6 0.000000089 0.000000722 -0.000000294 25 6 -0.000001429 -0.000000706 0.000004739 26 6 -0.000000255 0.000000080 -0.000000243 27 6 0.000000097 0.000002520 0.000000563 28 6 -0.000000119 0.000001273 0.000000649 29 6 -0.000000055 0.000003834 0.000000885 30 6 0.000000072 0.000003248 0.000000905 31 6 -0.000000297 0.000004491 0.000001789 32 1 0.000000597 -0.000001969 -0.000002813 33 1 -0.000000576 -0.000001680 0.000001652 34 1 -0.000000347 -0.000003342 0.000000495 35 1 0.000000852 0.000002297 -0.000002744 36 1 0.000001051 0.000001341 -0.000003697 37 1 0.000001260 0.000000748 -0.000004761 38 1 -0.000000264 0.000001459 0.000001791 39 1 0.000000200 0.000002603 -0.000000083 40 1 0.000000329 -0.000003442 -0.000002127 41 1 0.000000365 0.000002629 -0.000000802 42 1 -0.000000985 -0.000004573 0.000002556 43 1 0.000000051 -0.000003463 -0.000001211 44 1 -0.000001517 0.000000394 0.000005960 45 1 0.000000069 -0.000001345 -0.000000552 46 1 0.000000254 0.000003120 0.000000162 47 1 -0.000000038 0.000000823 0.000000630 48 1 0.000000071 0.000005344 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 4.55D-12 DEPred=-6.33D-12 R=-7.19D-01 Trust test=-7.19D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.27962715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 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3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03073 -0.00000 0.00000 -0.00008 -0.00008 -3.03081 D90 0.11125 -0.00000 0.00000 -0.00008 -0.00008 0.11117 D91 0.11736 -0.00000 0.00000 -0.00008 -0.00008 0.11727 D92 -3.02385 -0.00000 0.00000 -0.00008 -0.00008 -3.02393 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.933769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597300 2.605474 2 9 0 -3.552197 -0.914108 1.745977 3 9 0 -6.931266 -0.946174 -1.482608 4 8 0 -0.781813 0.289194 -1.229413 5 7 0 -2.155347 1.985557 0.792053 6 7 0 1.555551 -1.055258 0.244775 7 7 0 -1.943827 2.720331 -0.320309 8 7 0 -3.759641 3.467963 0.783494 9 7 0 8.629819 0.828516 -1.738334 10 6 0 -1.498922 -0.196712 -0.124164 11 6 0 -0.868841 -1.561522 0.269904 12 6 0 -1.356877 0.807936 1.038804 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773301 -2.487931 -0.938990 15 6 0 0.484343 -1.383561 0.891248 16 6 0 -3.928509 -0.752161 0.455800 17 6 0 -3.410409 -0.241531 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262375 -0.941272 0.156299 20 6 0 -4.740094 -0.422349 -2.148884 21 6 0 -3.247964 2.435151 1.424842 22 6 0 2.385734 -1.203346 2.393206 23 6 0 -5.644069 -0.769093 -1.162318 24 6 0 3.940038 -0.573321 0.493285 25 6 0 -2.930800 3.596655 -0.276120 26 6 0 5.115884 -0.571041 1.249860 27 6 0 4.003011 -0.208051 -0.854881 28 6 0 6.321954 -0.210226 0.681432 29 6 0 5.204990 0.153591 -1.433425 30 6 0 6.373621 0.155409 -0.667385 31 6 0 7.618539 0.526994 -1.258905 32 1 0 -1.530331 -1.997878 1.019772 33 1 0 -0.309802 1.097461 1.110612 34 1 0 -1.677516 0.381422 1.984447 35 1 0 -0.088051 -2.064612 -1.668722 36 1 0 -1.750471 -2.615707 -1.401898 37 1 0 -0.402000 -3.464936 -0.634818 38 1 0 -1.000100 1.231888 -1.316817 39 1 0 -2.680047 0.024202 -2.544444 40 1 0 -5.973701 -1.208787 0.922010 41 1 0 -5.077576 -0.298321 -3.166831 42 1 0 -3.619653 1.987715 2.331489 43 1 0 3.059521 -1.180687 3.232073 44 1 0 -3.048014 4.353612 -1.033072 45 1 0 5.093728 -0.861346 2.290942 46 1 0 3.092509 -0.211945 -1.435515 47 1 0 7.227134 -0.212424 1.271176 48 1 0 5.247069 0.436236 -2.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356966 6.048019 2.974990 0.000000 6 N 2.557928 5.325657 8.661513 3.073118 4.828751 7 N 5.862468 4.479457 6.298313 2.843795 1.349808 8 N 7.011560 4.491319 5.888890 4.798315 2.184345 9 N 9.333278 12.789788 15.664044 9.440799 11.138285 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550770 2.878360 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172318 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202570 1.353659 3.579332 3.718341 3.279065 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235079 9.913315 4.311659 5.633651 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596525 21 C 5.788273 3.378346 5.783886 4.210951 1.340287 22 C 1.712068 5.980099 10.094283 5.038293 5.775310 23 C 7.453290 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055696 5.099755 6.617465 25 C 6.978935 4.982167 6.172247 4.057857 2.082777 26 C 4.700953 8.689042 12.358840 6.455202 7.721177 27 C 4.959420 8.021481 10.977125 4.825150 6.741638 28 C 6.071265 9.956283 13.448885 7.373212 8.757759 29 C 6.274980 9.377468 12.186082 5.991813 7.904645 30 C 6.752638 10.270835 13.375278 7.178719 8.844359 31 C 8.176439 11.657248 14.625904 8.403769 10.092704 32 H 2.792564 2.406216 6.044674 3.293906 4.038596 33 H 3.253332 3.868233 7.398987 2.520279 2.072735 34 H 3.180015 2.291221 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936507 2.492931 5.170396 36 H 4.823352 4.006341 5.443757 3.067002 5.113607 37 H 3.908478 4.700921 7.049413 3.819856 5.900684 38 H 5.137406 4.527604 6.320615 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324397 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980015 41 H 8.292876 5.180893 2.586984 4.748931 5.424784 42 H 5.645758 2.961072 5.841389 4.859870 2.124632 43 H 2.445002 6.781914 11.049842 6.068052 6.570665 44 H 7.934093 5.977138 6.585549 4.657651 3.120196 45 H 4.433385 8.663244 12.603465 6.945403 7.930990 46 H 4.880083 7.400475 10.050739 3.912031 6.109915 47 H 6.772711 10.812575 14.442368 8.405224 9.648400 48 H 7.094060 9.852437 12.296688 6.158045 8.238470 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834747 12.916076 0.000000 10 C 3.194218 2.957288 4.400516 10.307668 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547423 2.418461 3.593634 10.365665 1.543369 13 C 4.628600 3.288612 4.147153 11.729998 1.526363 14 C 2.979497 5.373908 6.881704 10.002821 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496482 4.074249 4.236195 12.846181 2.558862 17 C 5.429856 3.619117 4.531071 12.087815 2.539147 18 C 1.374995 6.038775 7.785632 6.845786 4.380060 19 C 6.819454 4.964600 4.700313 14.132050 3.846636 20 C 6.765008 4.586854 4.969372 13.434574 3.828263 21 C 6.053865 2.197192 1.319030 12.396318 3.519272 22 C 2.308005 6.442320 7.885298 7.758007 4.737195 23 C 7.341412 5.155274 5.028906 14.374561 4.311336 24 C 2.445362 6.791903 8.700647 5.379527 5.486836 25 C 6.483747 1.320611 1.351415 11.977001 4.057462 26 C 3.731036 7.945947 9.762479 4.820352 6.766367 27 C 2.813728 6.650268 8.743919 4.823101 5.550257 28 C 4.860385 8.826935 10.732104 3.501498 7.862269 29 C 4.194768 7.676768 9.811443 3.503990 6.839541 30 C 5.050895 8.710868 10.759231 2.586587 7.899114 31 C 6.443942 9.855482 11.928272 1.159075 9.216262 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977149 2.711324 4.198533 9.386460 2.147920 34 H 3.942491 3.294437 3.912067 10.968142 2.193712 35 H 2.716928 5.306392 7.078370 9.185657 2.804508 36 H 4.009528 5.447983 6.769324 10.941950 2.747256 37 H 3.226801 6.382294 7.832654 10.061075 3.485010 38 H 3.768415 2.024626 4.126307 9.647575 1.926692 39 H 5.185101 3.571821 4.909194 11.367049 2.702150 40 H 7.561208 5.763784 5.176219 14.983018 4.705573 41 H 7.497359 5.199551 5.614883 13.827618 4.698394 42 H 6.355847 3.221359 2.146397 12.959813 3.911451 43 H 3.346879 7.271234 8.608511 7.731110 5.745601 44 H 7.216757 2.096394 2.142592 12.218653 4.891958 45 H 4.091832 8.317104 9.969827 5.620911 7.052482 46 H 2.428330 5.933515 8.088120 5.642345 4.775051 47 H 5.825008 9.759119 11.597082 3.479687 8.836927 48 H 4.821950 7.846686 10.046521 3.484270 7.171982 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653554 1.392063 3.568374 4.867125 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810382 20 C 4.704769 4.808442 2.431123 4.633133 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047970 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501161 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150488 26 C 6.144778 6.621386 8.269687 6.568716 4.715926 27 C 5.179958 5.774658 6.983549 5.293211 4.100221 28 C 7.328225 7.754277 9.364840 7.626031 5.958057 29 C 6.537152 7.042598 8.246570 6.554545 5.481920 30 C 7.501974 7.943391 9.359987 7.624926 6.283419 31 C 8.873261 9.269115 10.655312 8.922729 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194911 2.997313 35 H 2.149651 4.146341 3.530749 1.086864 2.710150 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745829 3.730910 39 H 3.703450 3.899318 2.122760 3.538922 4.878436 40 H 5.158417 5.039432 3.415549 5.669541 6.460482 41 H 5.578555 5.723178 3.413903 5.318313 6.969985 42 H 4.941071 2.860606 3.749412 6.231305 5.502961 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006833 45 H 6.334593 6.779724 8.538657 6.892044 4.845439 46 H 4.519081 5.192249 6.137608 4.513438 3.686331 47 H 8.268459 8.647565 10.346988 8.606377 6.854279 48 H 6.995146 7.489985 8.494206 6.867034 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190225 6.804925 4.131258 4.812824 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705524 1.466535 9.215930 9.074610 25 C 4.521430 4.155538 7.319581 5.120158 4.788860 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057478 7.472859 2.471646 9.349198 8.840943 28 C 10.267258 10.042523 3.769098 11.619246 11.420359 29 C 9.370718 8.632028 3.747967 10.643857 9.987407 30 C 10.402841 9.856782 4.259227 11.716551 11.226901 31 C 11.743541 11.068678 5.686719 13.041340 12.426952 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204131 4.614116 4.235901 5.206712 35 H 4.580965 3.791783 4.031489 5.600556 4.956722 36 H 3.415801 2.923455 5.315200 4.191084 3.782414 37 H 4.580924 4.559248 4.307628 5.533354 5.510790 38 H 3.956539 2.865161 4.874895 5.005966 4.173295 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334744 4.694753 7.032613 4.001119 5.209371 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390819 4.671949 8.060215 5.861212 5.188253 45 H 9.207628 9.455100 2.734137 10.574118 10.798557 46 H 7.291337 6.512910 2.653294 8.536386 7.867835 47 H 11.198416 11.070646 4.643283 12.560335 12.448110 48 H 9.705434 8.710587 4.612886 10.921162 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776057 0.000000 23 C 4.764651 8.792500 0.000000 24 C 7.847680 2.534264 9.728024 0.000000 25 C 2.083976 7.644007 5.216026 8.073977 0.000000 26 C 8.889419 3.026676 11.028799 1.398222 9.189528 27 C 8.047379 3.762482 9.668270 1.398191 7.930226 28 C 9.956607 4.405711 12.120126 2.416767 10.051005 29 C 9.210193 4.942934 10.891599 2.416757 8.909833 30 C 10.106905 5.207368 12.063354 2.792942 9.928117 31 C 11.354491 6.611675 13.326137 4.220454 11.030740 32 H 4.771383 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768909 6.091357 4.608009 3.877967 34 H 2.645235 4.380476 5.192239 5.889993 4.125361 35 H 6.308967 4.833286 5.727490 4.808713 6.486178 36 H 5.978638 5.788416 4.315957 6.336004 6.422927 37 H 6.866786 4.696294 5.918202 5.337354 7.509299 38 H 3.743986 5.581979 5.059075 5.562392 3.225334 39 H 4.678722 7.179790 3.365266 7.308239 4.239173 40 H 4.578293 8.487909 2.155553 9.943332 5.812662 41 H 5.648257 9.350619 2.135559 9.735987 5.304309 42 H 1.077201 6.800834 4.889268 8.190655 3.140515 43 H 7.491645 1.076197 9.758716 2.940266 8.427002 44 H 3.124390 8.493808 5.744416 8.685466 1.076893 45 H 9.011151 2.731420 11.279796 2.155349 9.531874 46 H 7.442470 4.017650 8.758586 2.137561 7.220102 47 H 10.805598 5.067547 13.111050 3.397111 10.958414 48 H 9.558929 5.880372 11.036027 3.397147 9.038950 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678147 4.916084 6.773067 6.146214 6.979747 34 H 6.899064 6.377904 8.126465 7.687825 8.479629 35 H 6.150595 4.565737 7.074612 5.743873 6.905387 36 H 7.639327 6.260878 8.677018 7.486551 8.615072 37 H 6.509507 5.482687 7.585328 6.720852 7.682252 38 H 6.873400 5.226655 7.725617 6.299163 7.480128 39 H 8.690661 6.897234 9.565420 7.963976 9.247133 40 H 11.112745 10.183006 12.338482 11.505098 12.523720 41 H 11.112523 9.370717 12.031881 10.437437 11.729578 42 H 9.166611 8.548646 10.314513 9.767953 10.593210 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803735 8.399850 10.562408 9.268902 10.321135 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294494 3.328524 0.000000 34 H 9.846683 2.571640 1.773962 0.000000 35 H 8.141001 3.051660 4.215753 4.674946 0.000000 36 H 9.883085 2.508916 4.709124 4.522768 1.771593 37 H 8.980759 2.482551 4.885744 4.825139 1.768737 38 H 8.647610 4.021465 2.527249 3.475705 3.438398 39 H 10.390682 4.256089 4.486577 4.652260 3.442161 40 H 13.875097 4.513951 6.118341 4.702631 6.487311 41 H 12.865172 5.744483 6.555638 6.209518 5.500861 42 H 11.887876 4.687304 3.638434 2.544112 6.700392 43 H 6.623421 5.160311 4.587253 5.141622 5.891207 44 H 11.334433 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840010 5.867558 6.891165 6.631563 46 H 4.589354 5.530700 4.446687 5.899268 3.688186 47 H 2.664816 8.941155 7.651600 8.952888 8.098489 48 H 2.666825 8.004641 6.646465 8.236692 5.947140 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783618 0.000000 39 H 3.023019 4.583695 2.405784 0.000000 40 H 5.021518 6.209491 5.975445 4.938088 0.000000 41 H 4.422092 6.188664 4.731797 2.497905 4.283761 42 H 6.214782 6.991686 4.554500 5.339753 4.212577 43 H 6.831470 5.670340 6.556937 8.231800 9.323962 44 H 7.098666 8.263758 3.744280 4.600374 6.581966 45 H 7.972321 6.748465 7.384598 9.197648 11.157180 46 H 5.406815 4.840935 4.341450 5.882847 9.420604 47 H 9.670496 8.509720 8.744776 10.619189 13.242987 48 H 7.709237 7.107662 6.403319 7.938118 11.838672 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389267 7.447226 0.000000 44 H 5.505682 4.152651 9.280189 0.000000 45 H 11.556803 9.167431 2.264002 10.224129 0.000000 46 H 8.351958 8.005119 4.767171 7.662395 4.279379 47 H 13.080870 11.118348 4.706554 11.477670 2.452029 48 H 10.373811 10.204509 6.322581 9.286256 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329663806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931304228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2807 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2420 927. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000003639 -0.000002057 2 9 0.000000122 -0.000003764 -0.000001437 3 9 0.000000610 -0.000000389 -0.000001798 4 8 -0.000000005 0.000001453 0.000000487 5 7 -0.000000667 -0.000001747 0.000002405 6 7 0.000000388 0.000000154 -0.000001326 7 7 -0.000001106 -0.000000416 0.000003599 8 7 -0.000001520 -0.000002647 0.000004423 9 7 -0.000000234 0.000005576 0.000002273 10 6 0.000000045 -0.000000299 -0.000000402 11 6 0.000000474 -0.000000712 -0.000002089 12 6 -0.000000413 -0.000001835 0.000001158 13 6 0.000000269 -0.000000328 -0.000000786 14 6 0.000000949 0.000000972 -0.000003443 15 6 0.000000309 -0.000000878 -0.000001574 16 6 -0.000000033 -0.000002098 -0.000001258 17 6 0.000000167 0.000001273 -0.000000603 18 6 -0.000000081 -0.000000765 -0.000000882 19 6 0.000000451 -0.000002088 -0.000001584 20 6 0.000000340 0.000001308 -0.000000831 21 6 -0.000001191 -0.000003065 0.000003583 22 6 0.000000163 -0.000002268 -0.000001178 23 6 0.000000176 -0.000000382 -0.000001780 24 6 0.000000130 0.000000693 -0.000000165 25 6 -0.000001012 -0.000000550 0.000005199 26 6 0.000000253 0.000000072 -0.000000011 27 6 0.000000163 0.000002736 -0.000000010 28 6 0.000000078 0.000001335 0.000000445 29 6 0.000000080 0.000003924 0.000000905 30 6 -0.000000045 0.000003238 0.000001106 31 6 -0.000000108 0.000004382 0.000001616 32 1 0.000000559 -0.000001986 -0.000002826 33 1 -0.000000538 -0.000001665 0.000001667 34 1 -0.000000415 -0.000003437 0.000000549 35 1 0.000000890 0.000002319 -0.000002763 36 1 0.000001049 0.000001341 -0.000003685 37 1 0.000001262 0.000000748 -0.000004735 38 1 -0.000000403 0.000001494 0.000001787 39 1 0.000000208 0.000002612 -0.000000052 40 1 0.000000235 -0.000003434 -0.000002167 41 1 0.000000406 0.000002609 -0.000000765 42 1 -0.000001020 -0.000004536 0.000002669 43 1 0.000000051 -0.000003428 -0.000001169 44 1 -0.000001457 0.000000290 0.000005947 45 1 0.000000014 -0.000001436 -0.000000534 46 1 0.000000150 0.000003118 0.000000193 47 1 -0.000000151 0.000000789 0.000000559 48 1 0.000000051 0.000005356 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005947 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000062 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 5.00D-12 DEPred=-2.93D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.61155526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50867 0.49133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 0.00000 -0.00000 1.92173 A19 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 -0.00000 0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 0.00000 1.99939 A46 2.07220 -0.00000 -0.00000 0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 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3.13976 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.253072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597315 2.605477 2 9 0 -3.552196 -0.914090 1.745982 3 9 0 -6.931269 -0.946170 -1.482597 4 8 0 -0.781812 0.289178 -1.229422 5 7 0 -2.155335 1.985559 0.792038 6 7 0 1.555548 -1.055262 0.244779 7 7 0 -1.943820 2.720320 -0.320333 8 7 0 -3.759621 3.467973 0.783479 9 7 0 8.629805 0.828553 -1.738324 10 6 0 -1.498920 -0.196719 -0.124168 11 6 0 -0.868843 -1.561528 0.269908 12 6 0 -1.356868 0.807936 1.038794 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773305 -2.487945 -0.938981 15 6 0 0.484341 -1.383568 0.891252 16 6 0 -3.928509 -0.752152 0.455805 17 6 0 -3.410409 -0.241544 -1.794937 18 6 0 2.646541 -0.947031 1.074617 19 6 0 -5.262376 -0.941260 0.156307 20 6 0 -4.740096 -0.422360 -2.148882 21 6 0 -3.247944 2.435165 1.424833 22 6 0 2.385733 -1.203356 2.393209 23 6 0 -5.644071 -0.769091 -1.162311 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930788 3.596651 -0.276144 26 6 0 5.115887 -0.571083 1.249852 27 6 0 4.002997 -0.208002 -0.854865 28 6 0 6.321956 -0.210260 0.681424 29 6 0 5.204973 0.153649 -1.433408 30 6 0 6.373611 0.155427 -0.667379 31 6 0 7.618527 0.527022 -1.258898 32 1 0 -1.530336 -1.997878 1.019778 33 1 0 -0.309792 1.097458 1.110596 34 1 0 -1.677506 0.381429 1.984440 35 1 0 -0.088052 -2.064633 -1.668713 36 1 0 -1.750475 -2.615720 -1.401889 37 1 0 -0.402009 -3.464950 -0.634801 38 1 0 -1.000100 1.231870 -1.316834 39 1 0 -2.680047 0.024178 -2.544448 40 1 0 -5.973703 -1.208765 0.922020 41 1 0 -5.077578 -0.298341 -3.166829 42 1 0 -3.619626 1.987740 2.331488 43 1 0 3.059520 -1.180697 3.232075 44 1 0 -3.048004 4.353601 -1.033102 45 1 0 5.093739 -0.861431 2.290922 46 1 0 3.092487 -0.211866 -1.435489 47 1 0 7.227142 -0.212490 1.271158 48 1 0 5.247045 0.436333 -2.475369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946624 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325654 8.661512 3.073115 4.828740 7 N 5.862482 4.479449 6.298305 2.843793 1.349808 8 N 7.011570 4.491315 5.888897 4.798318 2.184344 9 N 9.333277 12.789775 15.664037 9.440786 11.138251 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550781 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371272 2.792282 4.991860 15 C 1.745330 4.152662 7.798573 2.983032 4.281208 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235075 9.913314 4.311660 5.633644 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788281 3.378345 5.783897 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038298 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603872 11.055693 5.099751 6.617449 25 C 6.978947 4.982161 6.172245 4.057858 2.082776 26 C 4.700953 8.689043 12.358841 6.455207 7.721184 27 C 4.959418 8.021465 10.977117 4.825129 6.741590 28 C 6.071266 9.956281 13.448885 7.373214 8.757757 29 C 6.274979 9.377451 12.186073 5.991792 7.904595 30 C 6.752637 10.270824 13.375273 7.178709 8.844331 31 C 8.176438 11.657236 14.625898 8.403757 10.092672 32 H 2.792564 2.406218 6.044671 3.293906 4.038596 33 H 3.253347 3.868233 7.398988 2.520278 2.072735 34 H 3.180022 2.291221 6.433108 3.337617 2.055085 35 H 4.377387 4.998419 6.936513 2.492931 5.170397 36 H 4.823349 4.006350 5.443761 3.066999 5.113608 37 H 3.908469 4.700925 7.049415 3.819856 5.900684 38 H 5.137420 4.527602 6.320609 0.971575 2.519911 39 H 6.387575 4.477586 4.487982 2.324396 3.905697 40 H 6.925845 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645764 2.961078 5.841408 4.859875 2.124632 43 H 2.445002 6.781913 11.049842 6.068057 6.570667 44 H 7.934106 5.977130 6.585542 4.657650 3.120195 45 H 4.433386 8.663251 12.603469 6.945417 7.931020 46 H 4.880081 7.400452 10.050727 3.911995 6.109843 47 H 6.772713 10.812577 14.442370 8.405231 9.648411 48 H 7.094058 9.852415 12.296675 6.158015 8.238402 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834714 12.916033 0.000000 10 C 3.194213 2.957285 4.400518 10.307655 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547412 2.418461 3.593634 10.365638 1.543370 13 C 4.628597 3.288605 4.147157 11.729987 1.526363 14 C 2.979500 5.373905 6.881708 10.002828 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496479 4.074241 4.236195 12.846170 2.558862 17 C 5.429853 3.619113 4.531081 12.087807 2.539147 18 C 1.374995 6.038772 7.785623 6.845786 4.380057 19 C 6.819451 4.964592 4.700314 14.132041 3.846636 20 C 6.765006 4.586849 4.969382 13.434567 3.828263 21 C 6.053853 2.197193 1.319030 12.396277 3.519276 22 C 2.308005 6.442327 7.885298 7.758006 4.737197 23 C 7.341410 5.155266 5.028913 14.374553 4.311337 24 C 2.445362 6.791892 8.700630 5.379526 5.486830 25 C 6.483738 1.320611 1.351415 11.976963 4.057462 26 C 3.731034 7.945961 9.762486 4.820352 6.766370 27 C 2.813729 6.650220 8.743866 4.823101 5.550237 28 C 4.860384 8.826940 10.732101 3.501497 7.862268 29 C 4.194768 7.676717 9.811385 3.503990 6.839521 30 C 5.050895 8.710843 10.759198 2.586587 7.899104 31 C 6.443941 9.855453 11.928233 1.159075 9.216250 32 H 3.318408 4.922221 5.907713 10.900656 2.133958 33 H 2.977135 2.711326 4.198532 9.386429 2.147920 34 H 3.942478 3.294437 3.912066 10.968115 2.193712 35 H 2.716929 5.306391 7.078375 9.185663 2.804509 36 H 4.009530 5.447978 6.769329 10.941956 2.747256 37 H 3.226808 6.382291 7.832656 10.061093 3.485010 38 H 3.768414 2.024625 4.126309 9.647559 1.926691 39 H 5.185099 3.571820 4.909205 11.367041 2.702149 40 H 7.561206 5.763775 5.176218 14.983008 4.705574 41 H 7.497357 5.199547 5.614897 13.827612 4.698394 42 H 6.355835 3.221359 2.146397 12.959771 3.911458 43 H 3.346880 7.271242 8.608510 7.731108 5.745604 44 H 7.216749 2.096394 2.142592 12.218614 4.891956 45 H 4.091829 8.317141 9.969860 5.620911 7.052493 46 H 2.428333 5.933438 8.088042 5.642346 4.775020 47 H 5.825006 9.759138 11.597094 3.479686 8.836931 48 H 4.821951 7.846612 10.046440 3.484270 7.171955 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479011 17 C 3.530651 3.653555 1.392063 3.568374 4.867125 18 C 3.658291 4.371324 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704768 4.808444 2.431123 4.633134 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366319 22 C 3.902430 4.459462 6.131048 4.767932 2.429741 23 C 5.047970 5.070699 2.785001 5.169980 6.492467 24 C 4.914443 5.501147 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621390 8.269689 6.568708 4.715925 27 C 5.179959 5.774619 6.983534 5.293229 4.100222 28 C 7.328224 7.754274 9.364840 7.626026 5.958056 29 C 6.537152 7.042558 8.246554 6.554562 5.481920 30 C 7.501972 7.943369 9.359978 7.624932 6.283418 31 C 8.873260 9.269089 10.655302 8.922735 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714523 1.085801 2.893619 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728847 38 H 3.215284 2.419914 2.688819 3.745828 3.730914 39 H 3.703447 3.899320 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669547 6.460482 41 H 5.578553 5.723181 3.413903 5.318312 6.969984 42 H 4.941075 2.860607 3.749425 6.231313 5.502957 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334589 6.779745 8.538665 6.892026 4.845437 46 H 4.519083 5.192190 6.137585 4.513469 3.686331 47 H 8.268457 8.647571 10.346991 8.606367 6.854278 48 H 6.995147 7.489933 8.494185 6.867059 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739339 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190237 6.804914 4.131264 4.812838 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705522 1.466535 9.215926 9.074608 25 C 4.521425 4.155540 7.319576 5.120152 4.788862 26 C 9.080991 9.059639 2.503940 10.442281 10.426597 27 C 8.057465 7.472847 2.471646 9.349186 8.840933 28 C 10.267257 10.042523 3.769098 11.619245 11.420359 29 C 9.370704 8.632015 3.747967 10.643844 9.987396 30 C 10.402832 9.856776 4.259227 11.716544 11.226895 31 C 11.743531 11.068670 5.686718 13.041332 12.426945 32 H 2.760640 3.813398 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594597 5.440141 5.706281 34 H 2.947667 4.204133 4.614105 4.235902 5.206715 35 H 4.580971 3.791787 4.031488 5.600563 4.956727 36 H 3.415808 2.923453 5.315200 4.191091 3.782415 37 H 4.580928 4.559247 4.307631 5.533357 5.510789 38 H 3.956535 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694769 7.032600 4.001135 5.209390 43 H 7.531526 8.246990 2.209022 8.875339 9.505987 44 H 5.390811 4.671947 8.060212 5.861203 5.188251 45 H 9.207636 9.455106 2.734137 10.574123 10.798563 46 H 7.291316 6.512891 2.653293 8.536368 7.867821 47 H 11.198419 11.070649 4.643283 12.560337 12.448112 48 H 9.705414 8.710569 4.612886 10.921145 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764662 8.792500 0.000000 24 C 7.847661 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216024 8.073963 0.000000 26 C 8.889422 3.026678 11.028800 1.398222 9.189540 27 C 8.047328 3.762480 9.668260 1.398191 7.930174 28 C 9.956601 4.405712 12.120125 2.416766 10.051008 29 C 9.210139 4.942932 10.891588 2.416757 8.909776 30 C 10.106873 5.207367 12.063348 2.792942 9.928088 31 C 11.354453 6.611674 13.326130 4.220453 11.030706 32 H 4.771386 4.225301 4.816040 5.677279 5.910959 33 H 3.243601 3.768911 6.091358 4.607992 3.877968 34 H 2.645235 4.380473 5.192242 5.889978 4.125361 35 H 6.308972 4.833282 5.727497 4.808714 6.486180 36 H 5.978646 5.788415 4.315962 6.336006 6.422927 37 H 6.866790 4.696292 5.918204 5.337362 7.509299 38 H 3.743989 5.581989 5.059070 5.562390 3.225334 39 H 4.678734 7.179793 3.365265 7.308237 4.239179 40 H 4.578298 8.487908 2.155553 9.943328 5.812655 41 H 5.648272 9.350620 2.135559 9.735985 5.304313 42 H 1.077201 6.800826 4.889287 8.190633 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493814 5.744409 8.685454 1.076893 45 H 9.011178 2.731423 11.279801 2.155349 9.531912 46 H 7.442398 4.017646 8.758572 2.137561 7.220023 47 H 10.805606 5.067549 13.111052 3.397111 10.958432 48 H 9.558856 5.880369 11.036012 3.397147 9.038868 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110296 8.060307 7.484088 8.363947 33 H 5.678152 4.916035 6.773063 6.146166 6.979720 34 H 6.899065 6.377867 8.126459 7.687788 8.479606 35 H 6.150585 4.565754 7.074605 5.743888 6.905391 36 H 7.639319 6.260892 8.677013 7.486565 8.615076 37 H 6.509498 5.482719 7.585325 6.720884 7.682266 38 H 6.873414 5.226626 7.725624 6.299133 7.480116 39 H 8.690664 6.897222 9.565420 7.963964 9.247126 40 H 11.112746 10.182995 12.338481 11.505086 12.523713 41 H 11.112524 9.370709 12.031882 10.437428 11.729573 42 H 9.166609 8.548597 10.314503 9.767900 10.593176 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803750 8.399798 10.562413 9.268844 10.321107 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294464 3.328525 0.000000 34 H 9.846658 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215750 4.674945 0.000000 36 H 9.883090 2.508916 4.709123 4.522770 1.771593 37 H 8.980775 2.482550 4.885743 4.825137 1.768737 38 H 8.647595 4.021465 2.527253 3.475706 3.438399 39 H 10.390675 4.256084 4.486578 4.652262 3.442163 40 H 13.875088 4.513952 6.118342 4.702633 6.487318 41 H 12.865166 5.744479 6.555639 6.209521 5.500865 42 H 11.887837 4.687309 3.638432 2.544112 6.700400 43 H 6.623419 5.160313 4.587257 5.141619 5.891203 44 H 11.334398 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840007 5.867585 6.891182 6.631543 46 H 4.589354 5.530703 4.446615 5.899216 3.688220 47 H 2.664816 8.941153 7.651608 8.952892 8.098477 48 H 2.666825 8.004644 6.646402 8.236645 5.947166 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023013 4.583691 2.405781 0.000000 40 H 5.021527 6.209496 5.975441 4.938088 0.000000 41 H 4.422090 6.188661 4.731792 2.497905 4.283761 42 H 6.214795 6.991693 4.554504 5.339769 4.212591 43 H 6.831469 5.670338 6.556948 8.231803 9.323961 44 H 7.098663 8.263757 3.744278 4.600376 6.581955 45 H 7.972305 6.748438 7.384625 9.197655 11.157186 46 H 5.406840 4.840987 4.341397 5.882828 9.420587 47 H 9.670486 8.509707 8.744792 10.619193 13.242989 48 H 7.709258 7.107707 6.403272 7.938100 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389268 7.447217 0.000000 44 H 5.505681 4.152652 9.280196 0.000000 45 H 11.556808 9.167451 2.264011 10.224171 0.000000 46 H 8.351945 8.005052 4.767166 7.662313 4.279379 47 H 13.080873 11.118349 4.706558 11.477693 2.452030 48 H 10.373799 10.204440 6.322576 9.286170 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333933172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935573615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000003387 -0.000002003 2 9 0.000000107 -0.000003717 -0.000001552 3 9 0.000000452 -0.000000401 -0.000001890 4 8 -0.000000034 0.000001418 0.000000468 5 7 -0.000000951 -0.000001913 0.000002840 6 7 0.000000265 0.000000205 -0.000001177 7 7 -0.000000876 -0.000000247 0.000003748 8 7 -0.000001344 -0.000002555 0.000004716 9 7 -0.000000119 0.000005532 0.000002182 10 6 0.000000054 -0.000000352 -0.000000260 11 6 0.000000499 -0.000000713 -0.000002117 12 6 -0.000000454 -0.000001963 0.000001149 13 6 0.000000125 -0.000000403 -0.000000651 14 6 0.000000954 0.000001042 -0.000003421 15 6 0.000000363 -0.000001079 -0.000001759 16 6 0.000000183 -0.000002054 -0.000001279 17 6 0.000000239 0.000001303 -0.000000538 18 6 0.000000252 -0.000000537 -0.000000915 19 6 0.000000311 -0.000002101 -0.000001720 20 6 0.000000320 0.000001317 -0.000000941 21 6 -0.000001045 -0.000003147 0.000003199 22 6 0.000000123 -0.000002524 -0.000001243 23 6 0.000000343 -0.000000410 -0.000001430 24 6 0.000000177 0.000000731 -0.000000247 25 6 -0.000001360 -0.000000611 0.000004890 26 6 -0.000000038 0.000000080 -0.000000125 27 6 0.000000113 0.000002607 0.000000305 28 6 -0.000000066 0.000001302 0.000000561 29 6 0.000000037 0.000003861 0.000000895 30 6 0.000000025 0.000003246 0.000000956 31 6 -0.000000167 0.000004485 0.000001711 32 1 0.000000577 -0.000001974 -0.000002807 33 1 -0.000000544 -0.000001670 0.000001658 34 1 -0.000000370 -0.000003369 0.000000487 35 1 0.000000862 0.000002303 -0.000002744 36 1 0.000001044 0.000001339 -0.000003695 37 1 0.000001262 0.000000744 -0.000004749 38 1 -0.000000332 0.000001511 0.000001785 39 1 0.000000227 0.000002618 -0.000000100 40 1 0.000000313 -0.000003434 -0.000002166 41 1 0.000000382 0.000002627 -0.000000804 42 1 -0.000000965 -0.000004531 0.000002513 43 1 0.000000054 -0.000003448 -0.000001196 44 1 -0.000001492 0.000000372 0.000005934 45 1 0.000000043 -0.000001376 -0.000000544 46 1 0.000000191 0.000003113 0.000000168 47 1 -0.000000072 0.000000816 0.000000611 48 1 0.000000061 0.000005342 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001941 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 0.000000024 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.87D-11 DEPred=-2.25D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.05042513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.261580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597303 2.605473 2 9 0 -3.552196 -0.914109 1.745977 3 9 0 -6.931267 -0.946172 -1.482606 4 8 0 -0.781813 0.289194 -1.229414 5 7 0 -2.155346 1.985557 0.792053 6 7 0 1.555551 -1.055258 0.244775 7 7 0 -1.943827 2.720330 -0.320310 8 7 0 -3.759640 3.467963 0.783496 9 7 0 8.629819 0.828518 -1.738331 10 6 0 -1.498922 -0.196713 -0.124165 11 6 0 -0.868841 -1.561523 0.269902 12 6 0 -1.356876 0.807935 1.038803 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773301 -2.487931 -0.938992 15 6 0 0.484343 -1.383562 0.891247 16 6 0 -3.928509 -0.752161 0.455801 17 6 0 -3.410410 -0.241530 -1.794936 18 6 0 2.646544 -0.947025 1.074613 19 6 0 -5.262376 -0.941272 0.156300 20 6 0 -4.740096 -0.422347 -2.148883 21 6 0 -3.247962 2.435152 1.424844 22 6 0 2.385733 -1.203347 2.393205 23 6 0 -5.644069 -0.769092 -1.162317 24 6 0 3.940038 -0.573321 0.493285 25 6 0 -2.930799 3.596655 -0.276120 26 6 0 5.115883 -0.571036 1.249862 27 6 0 4.003012 -0.208055 -0.854882 28 6 0 6.321953 -0.210221 0.681434 29 6 0 5.204991 0.153587 -1.433426 30 6 0 6.373620 0.155410 -0.667385 31 6 0 7.618539 0.526995 -1.258904 32 1 0 -1.530332 -1.997879 1.019771 33 1 0 -0.309801 1.097460 1.110610 34 1 0 -1.677515 0.381421 1.984446 35 1 0 -0.088050 -2.064613 -1.668723 36 1 0 -1.750471 -2.615707 -1.401900 37 1 0 -0.402001 -3.464937 -0.634820 38 1 0 -1.000100 1.231887 -1.316818 39 1 0 -2.680048 0.024203 -2.544444 40 1 0 -5.973701 -1.208787 0.922011 41 1 0 -5.077578 -0.298319 -3.166830 42 1 0 -3.619649 1.987716 2.331492 43 1 0 3.059520 -1.180690 3.232072 44 1 0 -3.048014 4.353611 -1.033071 45 1 0 5.093726 -0.861337 2.290945 46 1 0 3.092510 -0.211954 -1.435517 47 1 0 7.227132 -0.212414 1.271179 48 1 0 5.247071 0.436228 -2.475399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534363 4.239801 6.277421 0.000000 5 N 4.946613 3.356966 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661514 3.073119 4.828750 7 N 5.862469 4.479457 6.298311 2.843794 1.349808 8 N 7.011561 4.491320 5.888890 4.798315 2.184344 9 N 9.333278 12.789786 15.664045 9.440799 11.138283 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340579 2.383417 3.809135 12 C 3.550771 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172318 6.371270 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983030 4.281210 16 C 5.202570 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235077 9.913315 4.311660 5.633650 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596525 21 C 5.788273 3.378348 5.783887 4.210951 1.340287 22 C 1.712068 5.980098 10.094282 5.038294 5.775309 23 C 7.453290 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603877 11.055696 5.099755 6.617463 25 C 6.978936 4.982168 6.172246 4.057857 2.082776 26 C 4.700953 8.689040 12.358839 6.455201 7.721173 27 C 4.959420 8.021481 10.977127 4.825152 6.741639 28 C 6.071265 9.956281 13.448885 7.373212 8.757755 29 C 6.274980 9.377468 12.186084 5.991814 7.904646 30 C 6.752638 10.270834 13.375279 7.178719 8.844357 31 C 8.176439 11.657247 14.625905 8.403769 10.092702 32 H 2.792564 2.406215 6.044673 3.293906 4.038596 33 H 3.253333 3.868233 7.398987 2.520279 2.072735 34 H 3.180015 2.291221 6.433106 3.337617 2.055085 35 H 4.377391 4.998414 6.936509 2.492931 5.170397 36 H 4.823352 4.006342 5.443758 3.067001 5.113607 37 H 3.908478 4.700920 7.049414 3.819856 5.900684 38 H 5.137407 4.527605 6.320614 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925842 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424784 42 H 5.645758 2.961075 5.841391 4.859871 2.124632 43 H 2.445002 6.781912 11.049842 6.068053 6.570665 44 H 7.934094 5.977139 6.585548 4.657650 3.120195 45 H 4.433385 8.663241 12.603465 6.945402 7.930984 46 H 4.880084 7.400476 10.050741 3.912034 6.109920 47 H 6.772711 10.812573 14.442368 8.405224 9.648395 48 H 7.094060 9.852438 12.296690 6.158047 8.238473 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000072 2.252669 0.000000 9 N 7.584628 10.834746 12.916073 0.000000 10 C 3.194217 2.957287 4.400516 10.307668 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547422 2.418461 3.593634 10.365663 1.543369 13 C 4.628600 3.288611 4.147153 11.729998 1.526363 14 C 2.979498 5.373907 6.881705 10.002821 2.537745 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496482 4.074249 4.236195 12.846180 2.558862 17 C 5.429856 3.619116 4.531071 12.087816 2.539147 18 C 1.374995 6.038774 7.785631 6.845786 4.380060 19 C 6.819453 4.964599 4.700313 14.132050 3.846636 20 C 6.765009 4.586853 4.969372 13.434576 3.828263 21 C 6.053864 2.197193 1.319030 12.396315 3.519273 22 C 2.308005 6.442320 7.885297 7.758007 4.737195 23 C 7.341412 5.155272 5.028906 14.374562 4.311337 24 C 2.445363 6.791902 8.700646 5.379527 5.486836 25 C 6.483746 1.320611 1.351415 11.977000 4.057462 26 C 3.731036 7.945944 9.762474 4.820352 6.766366 27 C 2.813728 6.650271 8.743921 4.823101 5.550258 28 C 4.860385 8.826932 10.732099 3.501498 7.862268 29 C 4.194768 7.676770 9.811444 3.503990 6.839541 30 C 5.050895 8.710867 10.759229 2.586587 7.899114 31 C 6.443942 9.855481 11.928270 1.159075 9.216262 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977147 2.711324 4.198532 9.386458 2.147921 34 H 3.942489 3.294437 3.912067 10.968140 2.193712 35 H 2.716928 5.306392 7.078371 9.185657 2.804509 36 H 4.009528 5.447982 6.769324 10.941951 2.747256 37 H 3.226801 6.382293 7.832654 10.061076 3.485010 38 H 3.768416 2.024626 4.126307 9.647576 1.926692 39 H 5.185102 3.571819 4.909194 11.367050 2.702150 40 H 7.561207 5.763784 5.176219 14.983017 4.705573 41 H 7.497360 5.199549 5.614883 13.827620 4.698394 42 H 6.355846 3.221359 2.146397 12.959809 3.911453 43 H 3.346879 7.271234 8.608509 7.731110 5.745601 44 H 7.216757 2.096394 2.142592 12.218652 4.891957 45 H 4.091833 8.317099 9.969820 5.620910 7.052481 46 H 2.428330 5.933521 8.088125 5.642345 4.775053 47 H 5.825008 9.759114 11.597075 3.479687 8.836926 48 H 4.821950 7.846690 10.046525 3.484270 7.171983 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568375 4.867126 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429971 5.995700 5.366321 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501160 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621383 8.269686 6.568718 4.715927 27 C 5.179958 5.774659 6.983550 5.293210 4.100222 28 C 7.328226 7.754274 9.364840 7.626032 5.958057 29 C 6.537152 7.042598 8.246571 6.554545 5.481920 30 C 7.501974 7.943390 9.359987 7.624927 6.283419 31 C 8.873261 9.269113 10.655312 8.922729 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997312 35 H 2.149651 4.146341 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745829 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039432 3.415549 5.669542 6.460482 41 H 5.578555 5.723178 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749414 6.231307 5.502960 43 H 4.934724 5.316917 7.124212 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006833 45 H 6.334593 6.779719 8.538656 6.892046 4.845439 46 H 4.519081 5.192252 6.137610 4.513436 3.686331 47 H 8.268460 8.647561 10.346987 8.606379 6.854279 48 H 6.995146 7.489987 8.494207 6.867032 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400169 4.190226 6.804923 4.131259 4.812825 22 C 6.620178 7.215323 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705525 1.466535 9.215930 9.074611 25 C 4.521430 4.155537 7.319580 5.120157 4.788859 26 C 9.080989 9.059637 2.503940 10.442279 10.426595 27 C 8.057479 7.472861 2.471646 9.349198 8.840944 28 C 10.267257 10.042523 3.769098 11.619246 11.420360 29 C 9.370719 8.632030 3.747967 10.643858 9.987408 30 C 10.402841 9.856783 4.259228 11.716551 11.226902 31 C 11.743541 11.068679 5.686719 13.041340 12.426953 32 H 2.760639 3.813401 4.307388 3.973682 4.777578 33 H 4.116421 4.455207 3.594605 5.440141 5.706279 34 H 2.947666 4.204131 4.614114 4.235901 5.206712 35 H 4.580966 3.791785 4.031489 5.600558 4.956724 36 H 3.415802 2.923455 5.315200 4.191085 3.782415 37 H 4.580924 4.559249 4.307629 5.533354 5.510791 38 H 3.956539 2.865161 4.874896 5.005965 4.173295 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334747 4.694755 7.032611 4.001122 5.209373 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390818 4.671947 8.060215 5.861211 5.188252 45 H 9.207627 9.455099 2.734137 10.574116 10.798557 46 H 7.291339 6.512912 2.653294 8.536387 7.867838 47 H 11.198415 11.070646 4.643283 12.560334 12.448110 48 H 9.705435 8.710589 4.612886 10.921164 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792499 0.000000 24 C 7.847678 2.534264 9.728024 0.000000 25 C 2.083976 7.644006 5.216025 8.073976 0.000000 26 C 8.889414 3.026676 11.028799 1.398222 9.189524 27 C 8.047380 3.762482 9.668271 1.398191 7.930229 28 C 9.956602 4.405711 12.120126 2.416767 10.051001 29 C 9.210193 4.942934 10.891600 2.416757 8.909835 30 C 10.106903 5.207368 12.063355 2.792942 9.928115 31 C 11.354488 6.611675 13.326138 4.220454 11.030739 32 H 4.771384 4.225301 4.816042 5.677279 5.910960 33 H 3.243602 3.768908 6.091357 4.608007 3.877967 34 H 2.645235 4.380475 5.192239 5.889991 4.125361 35 H 6.308968 4.833285 5.727493 4.808713 6.486179 36 H 5.978640 5.788417 4.315958 6.336005 6.422927 37 H 6.866787 4.696295 5.918203 5.337355 7.509299 38 H 3.743987 5.581980 5.059075 5.562393 3.225334 39 H 4.678723 7.179791 3.365266 7.308240 4.239172 40 H 4.578295 8.487908 2.155553 9.943331 5.812662 41 H 5.648258 9.350619 2.135559 9.735988 5.304308 42 H 1.077201 6.800831 4.889270 8.190652 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427001 44 H 3.124390 8.493808 5.744414 8.685465 1.076893 45 H 9.011144 2.731419 11.279795 2.155350 9.531868 46 H 7.442474 4.017650 8.758588 2.137561 7.220108 47 H 10.805592 5.067547 13.111050 3.397111 10.958408 48 H 9.558932 5.880372 11.036029 3.397147 9.038954 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678143 4.916085 6.773063 6.146214 6.979745 34 H 6.899061 6.377904 8.126461 7.687825 8.479627 35 H 6.150596 4.565735 7.074613 5.743872 6.905387 36 H 7.639328 6.260877 8.677020 7.486550 8.615072 37 H 6.509511 5.482686 7.585332 6.720851 7.682253 38 H 6.873399 5.226658 7.725616 6.299165 7.480128 39 H 8.690662 6.897236 9.565420 7.963978 9.247134 40 H 11.112744 10.183006 12.338481 11.505099 12.523720 41 H 11.112523 9.370719 12.031882 10.437439 11.729580 42 H 9.166605 8.548647 10.314508 9.767953 10.593207 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803731 8.399853 10.562404 9.268904 10.321134 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294492 3.328524 0.000000 34 H 9.846681 2.571640 1.773962 0.000000 35 H 8.141001 3.051660 4.215753 4.674946 0.000000 36 H 9.883085 2.508916 4.709124 4.522768 1.771593 37 H 8.980760 2.482551 4.885744 4.825138 1.768737 38 H 8.647610 4.021465 2.527250 3.475705 3.438398 39 H 10.390684 4.256089 4.486577 4.652260 3.442164 40 H 13.875096 4.513951 6.118342 4.702631 6.487312 41 H 12.865174 5.744483 6.555638 6.209518 5.500864 42 H 11.887872 4.687305 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587253 5.141621 5.891206 44 H 11.334431 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867553 6.891160 6.631565 46 H 4.589354 5.530699 4.446690 5.899270 3.688183 47 H 2.664816 8.941155 7.651595 8.952884 8.098491 48 H 2.666825 8.004641 6.646467 8.236693 5.947138 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783618 0.000000 39 H 3.023019 4.583696 2.405783 0.000000 40 H 5.021519 6.209491 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731797 2.497905 4.283761 42 H 6.214784 6.991687 4.554501 5.339755 4.212580 43 H 6.831470 5.670341 6.556938 8.231801 9.323961 44 H 7.098665 8.263758 3.744279 4.600372 6.581965 45 H 7.972324 6.748470 7.384596 9.197648 11.157179 46 H 5.406813 4.840932 4.341455 5.882850 9.420605 47 H 9.670497 8.509724 8.744775 10.619190 13.242986 48 H 7.709235 7.107660 6.403322 7.938121 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505680 4.152652 9.280189 0.000000 45 H 11.556804 9.167423 2.264001 10.224123 0.000000 46 H 8.351960 8.005123 4.767172 7.662401 4.279379 47 H 13.080871 11.118341 4.706554 11.477665 2.452029 48 H 10.373814 10.204511 6.322581 9.286261 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329481592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931122024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3017 1911. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003532 -0.000002068 2 9 0.000000119 -0.000003753 -0.000001419 3 9 0.000000541 -0.000000398 -0.000001827 4 8 0.000000003 0.000001462 0.000000490 5 7 -0.000000617 -0.000001836 0.000002446 6 7 0.000000415 0.000000187 -0.000001227 7 7 -0.000001143 -0.000000335 0.000003726 8 7 -0.000001452 -0.000002451 0.000004421 9 7 -0.000000192 0.000005562 0.000002237 10 6 0.000000036 -0.000000329 -0.000000359 11 6 0.000000496 -0.000000692 -0.000002114 12 6 -0.000000407 -0.000001860 0.000001170 13 6 0.000000236 -0.000000340 -0.000000818 14 6 0.000000948 0.000000997 -0.000003428 15 6 0.000000293 -0.000000984 -0.000001607 16 6 0.000000074 -0.000002073 -0.000001279 17 6 0.000000190 0.000001277 -0.000000567 18 6 0.000000045 -0.000000681 -0.000000864 19 6 0.000000362 -0.000002105 -0.000001608 20 6 0.000000357 0.000001313 -0.000000856 21 6 -0.000001135 -0.000003110 0.000003436 22 6 0.000000191 -0.000002350 -0.000001303 23 6 0.000000242 -0.000000373 -0.000001737 24 6 0.000000075 0.000000691 -0.000000196 25 6 -0.000001135 -0.000000637 0.000005104 26 6 0.000000175 0.000000076 -0.000000073 27 6 0.000000150 0.000002700 0.000000115 28 6 0.000000041 0.000001327 0.000000444 29 6 0.000000065 0.000003902 0.000000920 30 6 -0.000000056 0.000003218 0.000001102 31 6 -0.000000105 0.000004429 0.000001643 32 1 0.000000558 -0.000001984 -0.000002814 33 1 -0.000000544 -0.000001672 0.000001670 34 1 -0.000000409 -0.000003430 0.000000554 35 1 0.000000885 0.000002319 -0.000002761 36 1 0.000001043 0.000001340 -0.000003690 37 1 0.000001266 0.000000745 -0.000004740 38 1 -0.000000389 0.000001470 0.000001788 39 1 0.000000196 0.000002604 -0.000000048 40 1 0.000000245 -0.000003439 -0.000002149 41 1 0.000000404 0.000002612 -0.000000757 42 1 -0.000001035 -0.000004585 0.000002686 43 1 0.000000051 -0.000003429 -0.000001181 44 1 -0.000001473 0.000000300 0.000005972 45 1 0.000000016 -0.000001426 -0.000000524 46 1 0.000000166 0.000003122 0.000000193 47 1 -0.000000138 0.000000793 0.000000570 48 1 0.000000052 0.000005359 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005972 RMS 0.000001942 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 0.000000043 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -3.87D-11 DEPred=-8.26D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.74839904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 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-0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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=-1.725497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597324 2.605478 2 9 0 -3.552195 -0.914083 1.745985 3 9 0 -6.931271 -0.946167 -1.482592 4 8 0 -0.781811 0.289170 -1.229427 5 7 0 -2.155328 1.985559 0.792030 6 7 0 1.555546 -1.055264 0.244781 7 7 0 -1.943817 2.720314 -0.320345 8 7 0 -3.759609 3.467979 0.783472 9 7 0 8.629798 0.828573 -1.738319 10 6 0 -1.498919 -0.196723 -0.124170 11 6 0 -0.868845 -1.561532 0.269909 12 6 0 -1.356863 0.807935 1.038788 13 6 0 -2.968061 -0.400398 -0.484619 14 6 0 -0.773307 -2.487952 -0.938977 15 6 0 0.484339 -1.383572 0.891254 16 6 0 -3.928509 -0.752148 0.455807 17 6 0 -3.410410 -0.241550 -1.794937 18 6 0 2.646539 -0.947034 1.074618 19 6 0 -5.262377 -0.941254 0.156311 20 6 0 -4.740098 -0.422365 -2.148880 21 6 0 -3.247932 2.435173 1.424829 22 6 0 2.385732 -1.203362 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930780 3.596649 -0.276154 26 6 0 5.115888 -0.571101 1.249848 27 6 0 4.002990 -0.207980 -0.854857 28 6 0 6.321955 -0.210273 0.681421 29 6 0 5.204965 0.153676 -1.433400 30 6 0 6.373606 0.155436 -0.667376 31 6 0 7.618521 0.527036 -1.258894 32 1 0 -1.530339 -1.997879 1.019780 33 1 0 -0.309786 1.097455 1.110588 34 1 0 -1.677501 0.381431 1.984436 35 1 0 -0.088052 -2.064644 -1.668709 36 1 0 -1.750476 -2.615726 -1.401886 37 1 0 -0.402013 -3.464958 -0.634794 38 1 0 -1.000100 1.231861 -1.316842 39 1 0 -2.680048 0.024167 -2.544450 40 1 0 -5.973704 -1.208755 0.922026 41 1 0 -5.077580 -0.298349 -3.166828 42 1 0 -3.619611 1.987754 2.331489 43 1 0 3.059520 -1.180702 3.232076 44 1 0 -3.047998 4.353595 -1.033116 45 1 0 5.093743 -0.861468 2.290914 46 1 0 3.092478 -0.211832 -1.435477 47 1 0 7.227144 -0.212517 1.271151 48 1 0 5.247033 0.436377 -2.475357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423802 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946630 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325651 8.661511 3.073114 4.828734 7 N 5.862489 4.479446 6.298301 2.843791 1.349808 8 N 7.011575 4.491315 5.888902 4.798319 2.184344 9 N 9.333277 12.789768 15.664034 9.440779 11.138232 10 C 3.794068 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130233 6.340579 2.383418 3.809134 12 C 3.550787 2.878360 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371275 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983033 4.281207 16 C 5.202575 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235072 9.913313 4.311660 5.633639 19 C 6.509654 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788285 3.378347 5.783903 4.210957 1.340288 22 C 1.712068 5.980097 10.094282 5.038301 5.775311 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603869 11.055692 5.099749 6.617441 25 C 6.978954 4.982159 6.172244 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455210 7.721185 27 C 4.959418 8.021457 10.977113 4.825120 6.741567 28 C 6.071266 9.956279 13.448885 7.373214 8.757753 29 C 6.274978 9.377443 12.186069 5.991782 7.904571 30 C 6.752637 10.270818 13.375270 7.178703 8.844316 31 C 8.176438 11.657230 14.625895 8.403751 10.092655 32 H 2.792564 2.406219 6.044670 3.293906 4.038596 33 H 3.253354 3.868233 7.398988 2.520278 2.072735 34 H 3.180027 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006354 5.443764 3.066997 5.113609 37 H 3.908464 4.700927 7.049416 3.819857 5.900684 38 H 5.137427 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925846 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961084 5.841420 4.859878 2.124633 43 H 2.445003 6.781912 11.049841 6.068060 6.570667 44 H 7.934113 5.977127 6.585538 4.657649 3.120195 45 H 4.433386 8.663254 12.603471 6.945423 7.931030 46 H 4.880079 7.400441 10.050721 3.911978 6.109810 47 H 6.772713 10.812577 14.442370 8.405233 9.648413 48 H 7.094058 9.852405 12.296670 6.158001 8.238369 6 7 8 9 10 6 N 0.000000 7 N 5.178793 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834697 12.916010 0.000000 10 C 3.194210 2.957283 4.400519 10.307649 0.000000 11 C 2.476814 4.454006 5.823765 9.998490 1.554026 12 C 3.547406 2.418460 3.593634 10.365624 1.543370 13 C 4.628596 3.288602 4.147160 11.729982 1.526363 14 C 2.979502 5.373903 6.881711 10.002833 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846164 2.558862 17 C 5.429853 3.619110 4.531086 12.087803 2.539147 18 C 1.374995 6.038770 7.785618 6.845785 4.380056 19 C 6.819450 4.964587 4.700317 14.132036 3.846636 20 C 6.765006 4.586846 4.969388 13.434564 3.828263 21 C 6.053847 2.197193 1.319030 12.396255 3.519278 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341410 5.155262 5.028917 14.374550 4.311337 24 C 2.445362 6.791886 8.700620 5.379526 5.486827 25 C 6.483733 1.320611 1.351415 11.976942 4.057461 26 C 3.731034 7.945965 9.762486 4.820352 6.766370 27 C 2.813730 6.650197 8.743840 4.823101 5.550228 28 C 4.860383 8.826940 10.732096 3.501497 7.862267 29 C 4.194769 7.676692 9.811356 3.503990 6.839512 30 C 5.050894 8.710830 10.759180 2.586587 7.899098 31 C 6.443941 9.855437 11.928212 1.159075 9.216243 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977127 2.711328 4.198532 9.386412 2.147920 34 H 3.942472 3.294436 3.912066 10.968101 2.193712 35 H 2.716929 5.306390 7.078379 9.185665 2.804510 36 H 4.009531 5.447975 6.769333 10.941959 2.747256 37 H 3.226812 6.382289 7.832658 10.061103 3.485011 38 H 3.768413 2.024623 4.126310 9.647550 1.926691 39 H 5.185098 3.571818 4.909211 11.367037 2.702149 40 H 7.561205 5.763771 5.176219 14.983004 4.705574 41 H 7.497357 5.199544 5.614903 13.827610 4.698394 42 H 6.355829 3.221360 2.146397 12.959748 3.911462 43 H 3.346880 7.271245 8.608508 7.731107 5.745605 44 H 7.216745 2.096394 2.142592 12.218593 4.891955 45 H 4.091828 8.317156 9.969872 5.620910 7.052497 46 H 2.428334 5.933403 8.088006 5.642346 4.775006 47 H 5.825005 9.759144 11.597096 3.479686 8.836932 48 H 4.821952 7.846577 10.046402 3.484270 7.171943 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480135 0.000000 16 C 3.170364 3.063836 1.389456 3.861831 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371320 5.852672 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501139 6.979108 5.285144 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621390 8.269689 6.568705 4.715925 27 C 5.179959 5.774600 6.983527 5.293237 4.100222 28 C 7.328223 7.754271 9.364839 7.626025 5.958055 29 C 6.537152 7.042539 8.246547 6.554569 5.481920 30 C 7.501972 7.943357 9.359974 7.624935 6.283418 31 C 8.873259 9.269076 10.655297 8.922739 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158420 5.039433 3.415549 5.669551 6.460482 41 H 5.578552 5.723181 3.413903 5.318313 6.969984 42 H 4.941079 2.860607 3.749433 6.231319 5.502956 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334588 6.779753 8.538668 6.892018 4.845436 46 H 4.519083 5.192163 6.137575 4.513482 3.686332 47 H 8.268456 8.647572 10.346992 8.606363 6.854277 48 H 6.995147 7.489908 8.494175 6.867070 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739339 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400177 4.190243 6.804908 4.131269 4.812845 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870661 7.705520 1.466535 9.215924 9.074607 25 C 4.521423 4.155541 7.319572 5.120150 4.788863 26 C 9.080991 9.059640 2.503940 10.442281 10.426598 27 C 8.057458 7.472842 2.471646 9.349180 8.840929 28 C 10.267256 10.042523 3.769098 11.619244 11.420359 29 C 9.370697 8.632010 3.747967 10.643838 9.987392 30 C 10.402828 9.856773 4.259227 11.716540 11.226893 31 C 11.743526 11.068667 5.686718 13.041327 12.426942 32 H 2.760640 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947668 4.204133 4.614100 4.235903 5.206716 35 H 4.580975 3.791790 4.031487 5.600567 4.956731 36 H 3.415812 2.923453 5.315200 4.191095 3.782416 37 H 4.580930 4.559247 4.307633 5.533359 5.510790 38 H 3.956533 2.865154 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334766 4.694779 7.032592 4.001146 5.209402 43 H 7.531525 8.246991 2.209022 8.875338 9.505987 44 H 5.390808 4.671946 8.060209 5.861198 5.188249 45 H 9.207638 9.455109 2.734137 10.574125 10.798565 46 H 7.291307 6.512883 2.653293 8.536360 7.867814 47 H 11.198419 11.070650 4.643284 12.560337 12.448114 48 H 9.705405 8.710561 4.612886 10.921138 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847651 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216023 8.073955 0.000000 26 C 8.889420 3.026679 11.028801 1.398222 9.189543 27 C 8.047304 3.762479 9.668256 1.398192 7.930149 28 C 9.956595 4.405712 12.120125 2.416766 10.051006 29 C 9.210112 4.942931 10.891583 2.416757 8.909749 30 C 10.106855 5.207366 12.063345 2.792941 9.928072 31 C 11.354433 6.611673 13.326126 4.220453 11.030687 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243600 3.768911 6.091359 4.607982 3.877968 34 H 2.645235 4.380471 5.192242 5.889970 4.125361 35 H 6.308976 4.833280 5.727501 4.808714 6.486182 36 H 5.978651 5.788415 4.315965 6.336007 6.422927 37 H 6.866792 4.696291 5.918205 5.337367 7.509299 38 H 3.743991 5.581994 5.059067 5.562389 3.225334 39 H 4.678741 7.179794 3.365265 7.308236 4.239181 40 H 4.578302 8.487908 2.155553 9.943326 5.812652 41 H 5.648280 9.350620 2.135559 9.735984 5.304315 42 H 1.077201 6.800822 4.889299 8.190622 3.140515 43 H 7.491638 1.076197 9.758716 2.940266 8.427008 44 H 3.124390 8.493816 5.744406 8.685447 1.076893 45 H 9.011187 2.731425 11.279803 2.155349 9.531926 46 H 7.442364 4.017645 8.758565 2.137561 7.219986 47 H 10.805605 5.067550 13.111053 3.397111 10.958437 48 H 9.558822 5.880368 11.036006 3.397147 9.038830 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678153 4.916012 6.773059 6.146143 6.979706 34 H 6.899064 6.377850 8.126455 7.687770 8.479594 35 H 6.150580 4.565761 7.074602 5.743895 6.905393 36 H 7.639316 6.260898 8.677012 7.486570 8.615078 37 H 6.509495 5.482735 7.585325 6.720899 7.682274 38 H 6.873419 5.226613 7.725627 6.299119 7.480110 39 H 8.690666 6.897218 9.565421 7.963958 9.247124 40 H 11.112746 10.182989 12.338480 11.505080 12.523709 41 H 11.112525 9.370705 12.031882 10.437424 11.729571 42 H 9.166605 8.548573 10.314494 9.767874 10.593157 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803755 8.399772 10.562412 9.268816 10.321092 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294448 3.328526 0.000000 34 H 9.846645 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674944 0.000000 36 H 9.883092 2.508917 4.709122 4.522771 1.771593 37 H 8.980784 2.482550 4.885742 4.825136 1.768737 38 H 8.647587 4.021465 2.527255 3.475707 3.438399 39 H 10.390671 4.256083 4.486579 4.652262 3.442165 40 H 13.875084 4.513952 6.118343 4.702634 6.487323 41 H 12.865164 5.744477 6.555640 6.209522 5.500868 42 H 11.887816 4.687314 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587257 5.141618 5.891201 44 H 11.334379 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867595 6.891188 6.631534 46 H 4.589354 5.530704 4.446581 5.899192 3.688235 47 H 2.664815 8.941153 7.651610 8.952891 8.098472 48 H 2.666825 8.004646 6.646373 8.236622 5.947177 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583691 2.405778 0.000000 40 H 5.021532 6.209499 5.975439 4.938088 0.000000 41 H 4.422089 6.188661 4.731789 2.497905 4.283760 42 H 6.214803 6.991697 4.554507 5.339778 4.212601 43 H 6.831469 5.670337 6.556953 8.231804 9.323961 44 H 7.098661 8.263756 3.744277 4.600376 6.581950 45 H 7.972298 6.748427 7.384637 9.197658 11.157188 46 H 5.406851 4.841011 4.341373 5.882820 9.420580 47 H 9.670482 8.509703 8.744798 10.619195 13.242990 48 H 7.709268 7.107729 6.403251 7.938092 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130533 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505680 4.152652 9.280198 0.000000 45 H 11.556810 9.167456 2.264015 10.224187 0.000000 46 H 8.351940 8.005021 4.767164 7.662276 4.279379 47 H 13.080874 11.118346 4.706560 11.477699 2.452031 48 H 10.373793 10.204407 6.322575 9.286130 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335772910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937413380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3045 1951. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1597 748. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003205 -0.000001910 2 9 0.000000113 -0.000003696 -0.000001542 3 9 0.000000354 -0.000000411 -0.000001945 4 8 -0.000000052 0.000001412 0.000000467 5 7 -0.000001084 -0.000001973 0.000003016 6 7 0.000000177 0.000000253 -0.000001082 7 7 -0.000000793 -0.000000084 0.000003842 8 7 -0.000001241 -0.000002418 0.000004903 9 7 -0.000000188 0.000005468 0.000002190 10 6 0.000000067 -0.000000398 -0.000000182 11 6 0.000000494 -0.000000708 -0.000002151 12 6 -0.000000476 -0.000002059 0.000001125 13 6 0.000000073 -0.000000439 -0.000000581 14 6 0.000000947 0.000001092 -0.000003399 15 6 0.000000513 -0.000001206 -0.000001927 16 6 0.000000302 -0.000002019 -0.000001351 17 6 0.000000248 0.000001319 -0.000000521 18 6 0.000000291 -0.000000418 -0.000000953 19 6 0.000000161 -0.000002111 -0.000001835 20 6 0.000000304 0.000001315 -0.000000985 21 6 -0.000000991 -0.000003222 0.000003021 22 6 0.000000093 -0.000002722 -0.000001259 23 6 0.000000500 -0.000000412 -0.000001230 24 6 0.000000154 0.000000749 -0.000000295 25 6 -0.000001492 -0.000000761 0.000004647 26 6 -0.000000057 0.000000089 -0.000000162 27 6 0.000000083 0.000002569 0.000000397 28 6 -0.000000136 0.000001284 0.000000574 29 6 0.000000045 0.000003841 0.000000894 30 6 -0.000000039 0.000003200 0.000000966 31 6 0.000000034 0.000004624 0.000001658 32 1 0.000000576 -0.000001978 -0.000002780 33 1 -0.000000540 -0.000001670 0.000001656 34 1 -0.000000351 -0.000003344 0.000000493 35 1 0.000000854 0.000002301 -0.000002738 36 1 0.000001033 0.000001338 -0.000003702 37 1 0.000001267 0.000000741 -0.000004756 38 1 -0.000000286 0.000001515 0.000001785 39 1 0.000000234 0.000002613 -0.000000123 40 1 0.000000367 -0.000003433 -0.000002153 41 1 0.000000377 0.000002636 -0.000000807 42 1 -0.000000943 -0.000004558 0.000002448 43 1 0.000000064 -0.000003460 -0.000001193 44 1 -0.000001526 0.000000427 0.000005936 45 1 0.000000046 -0.000001359 -0.000000529 46 1 0.000000194 0.000003117 0.000000161 47 1 -0.000000046 0.000000817 0.000000632 48 1 0.000000061 0.000005345 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000051 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 5.05D-11 DEPred=-1.73D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.15787706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01677 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05601 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0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.529988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597299 2.605472 2 9 0 -3.552197 -0.914115 1.745975 3 9 0 -6.931266 -0.946172 -1.482609 4 8 0 -0.781813 0.289198 -1.229412 5 7 0 -2.155349 1.985556 0.792058 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943828 2.720332 -0.320302 8 7 0 -3.759645 3.467960 0.783500 9 7 0 8.629822 0.828508 -1.738335 10 6 0 -1.498923 -0.196711 -0.124164 11 6 0 -0.868840 -1.561521 0.269901 12 6 0 -1.356879 0.807934 1.038807 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773300 -2.487928 -0.938995 15 6 0 0.484344 -1.383560 0.891245 16 6 0 -3.928509 -0.752164 0.455799 17 6 0 -3.410409 -0.241525 -1.794936 18 6 0 2.646544 -0.947023 1.074612 19 6 0 -5.262375 -0.941275 0.156297 20 6 0 -4.740095 -0.422343 -2.148884 21 6 0 -3.247968 2.435148 1.424847 22 6 0 2.385733 -1.203344 2.393205 23 6 0 -5.644069 -0.769091 -1.162319 24 6 0 3.940039 -0.573321 0.493283 25 6 0 -2.930802 3.596655 -0.276113 26 6 0 5.115882 -0.571022 1.249864 27 6 0 4.003017 -0.208070 -0.854887 28 6 0 6.321952 -0.210210 0.681436 29 6 0 5.204996 0.153569 -1.433432 30 6 0 6.373623 0.155405 -0.667387 31 6 0 7.618542 0.526988 -1.258907 32 1 0 -1.530330 -1.997880 1.019769 33 1 0 -0.309804 1.097460 1.110616 34 1 0 -1.677518 0.381418 1.984448 35 1 0 -0.088050 -2.064607 -1.668725 36 1 0 -1.750470 -2.615703 -1.401902 37 1 0 -0.401999 -3.464934 -0.634824 38 1 0 -1.000099 1.231892 -1.316812 39 1 0 -2.680048 0.024210 -2.544443 40 1 0 -5.973700 -1.208793 0.922007 41 1 0 -5.077577 -0.298312 -3.166831 42 1 0 -3.619657 1.987708 2.331492 43 1 0 3.059520 -1.180687 3.232072 44 1 0 -3.048016 4.353614 -1.033063 45 1 0 5.093722 -0.861310 2.290951 46 1 0 3.092516 -0.211979 -1.435525 47 1 0 7.227129 -0.212392 1.271184 48 1 0 5.247078 0.436198 -2.475408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946609 3.356967 6.048017 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073119 4.828753 7 N 5.862464 4.479459 6.298313 2.843795 1.349808 8 N 7.011558 4.491322 5.888887 4.798314 2.184344 9 N 9.333279 12.789790 15.664046 9.440802 11.138293 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550767 2.878361 6.364606 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202569 1.353659 3.579332 3.718341 3.279066 17 C 6.194439 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235078 9.913316 4.311659 5.633652 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596523 21 C 5.788270 3.378348 5.783883 4.210950 1.340287 22 C 1.712068 5.980098 10.094283 5.038292 5.775308 23 C 7.453290 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603879 11.055697 5.099756 6.617467 25 C 6.978932 4.982170 6.172246 4.057857 2.082776 26 C 4.700953 8.689040 12.358839 6.455199 7.721170 27 C 4.959420 8.021486 10.977129 4.825157 6.741654 28 C 6.071265 9.956282 13.448885 7.373211 8.757754 29 C 6.274981 9.377473 12.186086 5.991820 7.904660 30 C 6.752639 10.270836 13.375280 7.178721 8.844365 31 C 8.176440 11.657250 14.625906 8.403772 10.092711 32 H 2.792564 2.406214 6.044674 3.293906 4.038596 33 H 3.253329 3.868233 7.398987 2.520279 2.072735 34 H 3.180012 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998412 6.936507 2.492931 5.170396 36 H 4.823353 4.006339 5.443757 3.067002 5.113607 37 H 3.908481 4.700918 7.049413 3.819856 5.900684 38 H 5.137403 4.527605 6.320616 0.971575 2.519910 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925842 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645756 2.961074 5.841385 4.859869 2.124632 43 H 2.445001 6.781913 11.049842 6.068051 6.570664 44 H 7.934090 5.977141 6.585549 4.657650 3.120195 45 H 4.433384 8.663239 12.603464 6.945397 7.930975 46 H 4.880084 7.400483 10.050744 3.912045 6.109941 47 H 6.772711 10.812572 14.442367 8.405221 9.648391 48 H 7.094061 9.852444 12.296693 6.158056 8.238493 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834754 12.916085 0.000000 10 C 3.194219 2.957288 4.400515 10.307671 0.000000 11 C 2.476815 4.454011 5.823763 9.998492 1.554026 12 C 3.547425 2.418461 3.593634 10.365671 1.543369 13 C 4.628601 3.288612 4.147152 11.730001 1.526363 14 C 2.979497 5.373908 6.881703 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074251 4.236195 12.846183 2.558862 17 C 5.429857 3.619117 4.531068 12.087818 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380060 19 C 6.819454 4.964602 4.700312 14.132053 3.846636 20 C 6.765009 4.586854 4.969368 13.434577 3.828263 21 C 6.053867 2.197193 1.319030 12.396326 3.519272 22 C 2.308005 6.442318 7.885297 7.758008 4.737194 23 C 7.341413 5.155274 5.028903 14.374563 4.311336 24 C 2.445363 6.791905 8.700650 5.379527 5.486837 25 C 6.483749 1.320611 1.351415 11.977010 4.057462 26 C 3.731037 7.945938 9.762471 4.820352 6.766365 27 C 2.813727 6.650285 8.743937 4.823101 5.550263 28 C 4.860386 8.826929 10.732099 3.501498 7.862268 29 C 4.194767 7.676784 9.811461 3.503990 6.839547 30 C 5.050896 8.710873 10.759238 2.586587 7.899117 31 C 6.443943 9.855488 11.928280 1.159075 9.216265 32 H 3.318407 4.922225 5.907713 10.900656 2.133958 33 H 2.977152 2.711323 4.198533 9.386467 2.147921 34 H 3.942493 3.294437 3.912067 10.968148 2.193712 35 H 2.716927 5.306393 7.078370 9.185655 2.804508 36 H 4.009528 5.447983 6.769322 10.941949 2.747256 37 H 3.226800 6.382294 7.832653 10.061072 3.485010 38 H 3.768416 2.024626 4.126307 9.647579 1.926692 39 H 5.185102 3.571819 4.909190 11.367051 2.702150 40 H 7.561208 5.763786 5.176219 14.983020 4.705573 41 H 7.497360 5.199550 5.614878 13.827621 4.698394 42 H 6.355850 3.221359 2.146397 12.959821 3.911451 43 H 3.346879 7.271232 8.608510 7.731110 5.745600 44 H 7.216759 2.096394 2.142592 12.218662 4.891958 45 H 4.091834 8.317086 9.969809 5.620910 7.052477 46 H 2.428329 5.933544 8.088148 5.642345 4.775062 47 H 5.825009 9.759107 11.597070 3.479687 8.836924 48 H 4.821949 7.846712 10.046548 3.484270 7.171991 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371333 5.852676 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872740 5.810383 20 C 4.704770 4.808441 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429969 5.995698 5.366322 22 C 3.902430 4.459460 6.131046 4.767934 2.429741 23 C 5.047971 5.070696 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979116 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150488 26 C 6.144779 6.621381 8.269685 6.568720 4.715927 27 C 5.179958 5.774671 6.983554 5.293205 4.100221 28 C 7.328226 7.754275 9.364840 7.626034 5.958057 29 C 6.537152 7.042610 8.246575 6.554540 5.481920 30 C 7.501974 7.943396 9.359989 7.624925 6.283419 31 C 8.873262 9.269120 10.655315 8.922727 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844206 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710150 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688824 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158416 5.039432 3.415549 5.669540 6.460482 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941071 2.860606 3.749410 6.231304 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006833 45 H 6.334595 6.779712 8.538654 6.892052 4.845440 46 H 4.519081 5.192269 6.137616 4.513427 3.686330 47 H 8.268460 8.647558 10.346986 8.606382 6.854279 48 H 6.995146 7.490003 8.494213 6.867025 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400168 4.190222 6.804926 4.131257 4.812821 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705526 1.466535 9.215931 9.074611 25 C 4.521431 4.155536 7.319581 5.120159 4.788858 26 C 9.080988 9.059636 2.503940 10.442279 10.426594 27 C 8.057483 7.472864 2.471646 9.349202 8.840947 28 C 10.267258 10.042522 3.769099 11.619246 11.420359 29 C 9.370723 8.632033 3.747967 10.643861 9.987411 30 C 10.402843 9.856785 4.259228 11.716553 11.226903 31 C 11.743544 11.068681 5.686719 13.041343 12.426954 32 H 2.760640 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455206 3.594608 5.440140 5.706279 34 H 2.947666 4.204130 4.614117 4.235900 5.206711 35 H 4.580964 3.791784 4.031489 5.600555 4.956723 36 H 3.415799 2.923456 5.315200 4.191083 3.782416 37 H 4.580923 4.559250 4.307628 5.533352 5.510791 38 H 3.956540 2.865162 4.874894 5.005967 4.173297 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334743 4.694750 7.032615 4.001117 5.209367 43 H 7.531525 8.246988 2.209022 8.875339 9.505986 44 H 5.390821 4.671947 8.060215 5.861213 5.188252 45 H 9.207625 9.455097 2.734137 10.574115 10.798555 46 H 7.291344 6.512917 2.653294 8.536392 7.867842 47 H 11.198414 11.070644 4.643283 12.560333 12.448108 48 H 9.705440 8.710593 4.612886 10.921168 10.029324 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764648 8.792499 0.000000 24 C 7.847684 2.534265 9.728025 0.000000 25 C 2.083976 7.644005 5.216025 8.073979 0.000000 26 C 8.889412 3.026676 11.028798 1.398222 9.189519 27 C 8.047395 3.762483 9.668274 1.398191 7.930244 28 C 9.956603 4.405711 12.120125 2.416767 10.050999 29 C 9.210209 4.942935 10.891602 2.416757 8.909851 30 C 10.106912 5.207368 12.063356 2.792942 9.928123 31 C 11.354498 6.611675 13.326139 4.220454 11.030748 32 H 4.771383 4.225301 4.816043 5.677279 5.910961 33 H 3.243602 3.768907 6.091357 4.608012 3.877966 34 H 2.645235 4.380476 5.192238 5.889996 4.125361 35 H 6.308967 4.833286 5.727491 4.808713 6.486178 36 H 5.978637 5.788417 4.315957 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337354 7.509299 38 H 3.743986 5.581977 5.059076 5.562392 3.225333 39 H 4.678719 7.179790 3.365266 7.308240 4.239170 40 H 4.578293 8.487908 2.155553 9.943332 5.812663 41 H 5.648253 9.350619 2.135559 9.735988 5.304306 42 H 1.077201 6.800834 4.889264 8.190658 3.140515 43 H 7.491644 1.076197 9.758716 2.940267 8.427000 44 H 3.124390 8.493806 5.744415 8.685467 1.076893 45 H 9.011136 2.731419 11.279793 2.155350 9.531855 46 H 7.442496 4.017651 8.758592 2.137561 7.220132 47 H 10.805589 5.067547 13.111048 3.397111 10.958401 48 H 9.558954 5.880373 11.036032 3.397147 9.038978 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678141 4.916099 6.773063 6.146229 6.979753 34 H 6.899061 6.377915 8.126463 7.687836 8.479633 35 H 6.150599 4.565730 7.074615 5.743867 6.905386 36 H 7.639331 6.260873 8.677021 7.486546 8.615071 37 H 6.509514 5.482677 7.585334 6.720842 7.682250 38 H 6.873394 5.226666 7.725613 6.299173 7.480131 39 H 8.690661 6.897239 9.565419 7.963981 9.247135 40 H 11.112744 10.183009 12.338481 11.505102 12.523722 41 H 11.112522 9.370720 12.031882 10.437440 11.729580 42 H 9.166605 8.548661 10.314510 9.767969 10.593217 43 H 2.920524 4.305741 4.253355 5.305679 5.289064 44 H 9.803725 8.399868 10.562401 9.268921 10.321142 45 H 1.081027 3.393031 2.126739 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294500 3.328523 0.000000 34 H 9.846688 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674947 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980756 2.482551 4.885745 4.825139 1.768737 38 H 8.647613 4.021465 2.527249 3.475704 3.438398 39 H 10.390685 4.256090 4.486577 4.652259 3.442164 40 H 13.875099 4.513951 6.118341 4.702630 6.487310 41 H 12.865174 5.744485 6.555637 6.209517 5.500863 42 H 11.887883 4.687304 3.638435 2.544113 6.700392 43 H 6.623422 5.160311 4.587252 5.141622 5.891207 44 H 11.334440 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867544 6.891155 6.631571 46 H 4.589354 5.530698 4.446712 5.899286 3.688173 47 H 2.664816 8.941156 7.651592 8.952883 8.098495 48 H 2.666825 8.004640 6.646486 8.236708 5.947130 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783618 0.000000 39 H 3.023021 4.583697 2.405784 0.000000 40 H 5.021516 6.209489 5.975447 4.938088 0.000000 41 H 4.422094 6.188666 4.731798 2.497906 4.283761 42 H 6.214780 6.991686 4.554500 5.339750 4.212575 43 H 6.831471 5.670342 6.556935 8.231800 9.323962 44 H 7.098666 8.263758 3.744280 4.600371 6.581968 45 H 7.972329 6.748479 7.384586 9.197645 11.157177 46 H 5.406805 4.840917 4.341470 5.882855 9.420610 47 H 9.670501 8.509729 8.744768 10.619188 13.242985 48 H 7.709228 7.107647 6.403335 7.938125 11.838678 41 42 43 44 45 41 H 0.000000 42 H 6.130495 0.000000 43 H 10.389268 7.447226 0.000000 44 H 5.505679 4.152651 9.280187 0.000000 45 H 11.556802 9.167416 2.263998 10.224109 0.000000 46 H 8.351963 8.005143 4.767174 7.662425 4.279379 47 H 13.080870 11.118339 4.706553 11.477656 2.452029 48 H 10.373816 10.204532 6.322583 9.286286 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890154 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328511573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930151990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1274 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000003641 -0.000002147 2 9 0.000000106 -0.000003764 -0.000001423 3 9 0.000000566 -0.000000399 -0.000001805 4 8 0.000000017 0.000001490 0.000000496 5 7 -0.000000477 -0.000001787 0.000002362 6 7 0.000000490 0.000000163 -0.000001250 7 7 -0.000001250 -0.000000457 0.000003699 8 7 -0.000001500 -0.000002453 0.000004302 9 7 -0.000000093 0.000005619 0.000002207 10 6 0.000000018 -0.000000318 -0.000000392 11 6 0.000000503 -0.000000682 -0.000002084 12 6 -0.000000388 -0.000001801 0.000001190 13 6 0.000000250 -0.000000322 -0.000000876 14 6 0.000000949 0.000000970 -0.000003430 15 6 0.000000147 -0.000000920 -0.000001502 16 6 0.000000053 -0.000002084 -0.000001246 17 6 0.000000203 0.000001265 -0.000000554 18 6 0.000000119 -0.000000735 -0.000000829 19 6 0.000000419 -0.000002105 -0.000001533 20 6 0.000000380 0.000001319 -0.000000844 21 6 -0.000001157 -0.000003111 0.000003496 22 6 0.000000221 -0.000002222 -0.000001359 23 6 0.000000170 -0.000000366 -0.000001856 24 6 0.000000071 0.000000677 -0.000000181 25 6 -0.000001066 -0.000000547 0.000005219 26 6 0.000000097 0.000000056 -0.000000088 27 6 0.000000166 0.000002699 0.000000164 28 6 0.000000081 0.000001321 0.000000467 29 6 0.000000021 0.000003918 0.000000904 30 6 -0.000000021 0.000003242 0.000001098 31 6 -0.000000256 0.000004339 0.000001685 32 1 0.000000566 -0.000001981 -0.000002838 33 1 -0.000000557 -0.000001674 0.000001673 34 1 -0.000000415 -0.000003443 0.000000554 35 1 0.000000891 0.000002319 -0.000002770 36 1 0.000001052 0.000001340 -0.000003685 37 1 0.000001264 0.000000754 -0.000004741 38 1 -0.000000412 0.000001448 0.000001781 39 1 0.000000181 0.000002600 -0.000000029 40 1 0.000000212 -0.000003442 -0.000002146 41 1 0.000000407 0.000002606 -0.000000750 42 1 -0.000001052 -0.000004593 0.000002737 43 1 0.000000035 -0.000003420 -0.000001190 44 1 -0.000001457 0.000000268 0.000005980 45 1 0.000000024 -0.000001430 -0.000000546 46 1 0.000000179 0.000003130 0.000000192 47 1 -0.000000136 0.000000788 0.000000560 48 1 0.000000058 0.000005367 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005980 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000064 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.86D-11 DEPred=-2.53D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.76007802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43451 0.56549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -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 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.912437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597314 2.605475 2 9 0 -3.552196 -0.914096 1.745981 3 9 0 -6.931269 -0.946169 -1.482599 4 8 0 -0.781812 0.289182 -1.229420 5 7 0 -2.155337 1.985558 0.792042 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943821 2.720322 -0.320327 8 7 0 -3.759624 3.467971 0.783484 9 7 0 8.629808 0.828546 -1.738325 10 6 0 -1.498921 -0.196718 -0.124168 11 6 0 -0.868843 -1.561528 0.269906 12 6 0 -1.356870 0.807935 1.038796 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487942 -0.938985 15 6 0 0.484341 -1.383567 0.891250 16 6 0 -3.928509 -0.752155 0.455804 17 6 0 -3.410410 -0.241540 -1.794936 18 6 0 2.646542 -0.947030 1.074615 19 6 0 -5.262376 -0.941263 0.156306 20 6 0 -4.740097 -0.422355 -2.148882 21 6 0 -3.247947 2.435162 1.424837 22 6 0 2.385732 -1.203355 2.393208 23 6 0 -5.644071 -0.769090 -1.162312 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930789 3.596652 -0.276137 26 6 0 5.115885 -0.571067 1.249855 27 6 0 4.003001 -0.208019 -0.854870 28 6 0 6.321954 -0.210245 0.681428 29 6 0 5.204978 0.153630 -1.433413 30 6 0 6.373613 0.155423 -0.667380 31 6 0 7.618530 0.527016 -1.258899 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309794 1.097457 1.110600 34 1 0 -1.677508 0.381426 1.984441 35 1 0 -0.088051 -2.064628 -1.668716 36 1 0 -1.750474 -2.615716 -1.401893 37 1 0 -0.402007 -3.464948 -0.634807 38 1 0 -1.000100 1.231874 -1.316830 39 1 0 -2.680048 0.024186 -2.544447 40 1 0 -5.973702 -1.208771 0.922018 41 1 0 -5.077579 -0.298333 -3.166829 42 1 0 -3.619630 1.987734 2.331490 43 1 0 3.059520 -1.180696 3.232074 44 1 0 -3.048005 4.353604 -1.033093 45 1 0 5.093734 -0.861399 2.290930 46 1 0 3.092495 -0.211896 -1.435498 47 1 0 7.227138 -0.212462 1.271166 48 1 0 5.247053 0.436299 -2.475379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534369 4.239801 6.277420 0.000000 5 N 4.946621 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828742 7 N 5.862478 4.479452 6.298306 2.843793 1.349808 8 N 7.011568 4.491318 5.888896 4.798317 2.184344 9 N 9.333278 12.789777 15.664039 9.440789 11.138258 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550779 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913314 4.311660 5.633644 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788279 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038297 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617452 25 C 6.978944 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455205 7.721178 27 C 4.959419 8.021469 10.977120 4.825136 6.741604 28 C 6.071266 9.956280 13.448885 7.373212 8.757753 29 C 6.274979 9.377456 12.186077 5.991798 7.904609 30 C 6.752638 10.270826 13.375275 7.178711 8.844337 31 C 8.176439 11.657238 14.625900 8.403760 10.092679 32 H 2.792564 2.406217 6.044671 3.293906 4.038596 33 H 3.253343 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823349 4.006348 5.443761 3.066999 5.113608 37 H 3.908471 4.700923 7.049415 3.819856 5.900684 38 H 5.137417 4.527603 6.320610 0.971575 2.519911 39 H 6.387575 4.477586 4.487982 2.324396 3.905696 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645762 2.961079 5.841405 4.859874 2.124632 43 H 2.445002 6.781912 11.049841 6.068056 6.570666 44 H 7.934103 5.977133 6.585543 4.657650 3.120195 45 H 4.433385 8.663247 12.603468 6.945412 7.931006 46 H 4.880081 7.400459 10.050732 3.912007 6.109867 47 H 6.772712 10.812574 14.442369 8.405228 9.648403 48 H 7.094059 9.852422 12.296680 6.158025 8.238423 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000064 2.252669 0.000000 9 N 7.584628 10.834721 12.916041 0.000000 10 C 3.194214 2.957285 4.400518 10.307658 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547414 2.418461 3.593634 10.365643 1.543370 13 C 4.628598 3.288607 4.147157 11.729990 1.526363 14 C 2.979500 5.373905 6.881708 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846172 2.558862 17 C 5.429855 3.619113 4.531079 12.087810 2.539147 18 C 1.374995 6.038772 7.785624 6.845786 4.380058 19 C 6.819452 4.964594 4.700315 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434570 3.828263 21 C 6.053855 2.197193 1.319030 12.396285 3.519275 22 C 2.308005 6.442325 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791894 8.700632 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976970 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650235 8.743881 4.823101 5.550243 28 C 4.860384 8.826935 10.732097 3.501497 7.862267 29 C 4.194768 7.676731 9.811401 3.503990 6.839527 30 C 5.050895 8.710848 10.759204 2.586587 7.899106 31 C 6.443942 9.855459 11.928241 1.159075 9.216252 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977137 2.711326 4.198532 9.386435 2.147920 34 H 3.942481 3.294437 3.912066 10.968121 2.193712 35 H 2.716929 5.306391 7.078375 9.185661 2.804510 36 H 4.009530 5.447979 6.769328 10.941955 2.747256 37 H 3.226807 6.382292 7.832656 10.061090 3.485010 38 H 3.768414 2.024625 4.126308 9.647562 1.926691 39 H 5.185100 3.571819 4.909202 11.367044 2.702149 40 H 7.561206 5.763777 5.176219 14.983010 4.705574 41 H 7.497358 5.199547 5.614893 13.827615 4.698394 42 H 6.355838 3.221359 2.146397 12.959779 3.911457 43 H 3.346880 7.271239 8.608509 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218622 4.891956 45 H 4.091831 8.317125 9.969844 5.620910 7.052489 46 H 2.428332 5.933463 8.088067 5.642346 4.775030 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846635 10.046464 3.484270 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501149 6.979112 5.285143 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774630 6.983539 5.293223 4.100222 28 C 7.328224 7.754272 9.364839 7.626029 5.958056 29 C 6.537152 7.042569 8.246559 6.554557 5.481920 30 C 7.501973 7.943373 9.359980 7.624931 6.283419 31 C 8.873260 9.269094 10.655305 8.922734 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703448 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779735 8.538662 6.892033 4.845438 46 H 4.519082 5.192208 6.137593 4.513458 3.686331 47 H 8.268458 8.647565 10.346989 8.606372 6.854278 48 H 6.995147 7.489948 8.494191 6.867051 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804915 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319576 5.120154 4.788861 26 C 9.080990 9.059639 2.503940 10.442280 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042523 3.769098 11.619245 11.420359 29 C 9.370708 8.632020 3.747967 10.643848 9.987400 30 C 10.402834 9.856778 4.259227 11.716545 11.226897 31 C 11.743534 11.068673 5.686718 13.041334 12.426947 32 H 2.760639 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594598 5.440141 5.706280 34 H 2.947667 4.204132 4.614107 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415807 2.923454 5.315200 4.191090 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694767 7.032602 4.001133 5.209387 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390814 4.671947 8.060212 5.861205 5.188251 45 H 9.207632 9.455104 2.734137 10.574120 10.798561 46 H 7.291323 6.512898 2.653293 8.536374 7.867827 47 H 11.198416 11.070648 4.643284 12.560335 12.448111 48 H 9.705420 8.710575 4.612886 10.921151 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847664 2.534264 9.728022 0.000000 25 C 2.083976 7.644009 5.216024 8.073965 0.000000 26 C 8.889416 3.026678 11.028800 1.398222 9.189532 27 C 8.047343 3.762481 9.668264 1.398191 7.930190 28 C 9.956598 4.405712 12.120125 2.416767 10.051002 29 C 9.210153 4.942933 10.891592 2.416757 8.909793 30 C 10.106879 5.207367 12.063350 2.792942 9.928093 31 C 11.354461 6.611674 13.326132 4.220453 11.030712 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607995 3.877967 34 H 2.645235 4.380473 5.192241 5.889980 4.125361 35 H 6.308972 4.833283 5.727497 4.808714 6.486180 36 H 5.978645 5.788416 4.315962 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581987 5.059071 5.562390 3.225334 39 H 4.678731 7.179793 3.365265 7.308238 4.239177 40 H 4.578298 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350620 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190637 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744410 8.685455 1.076893 45 H 9.011164 2.731422 11.279799 2.155349 9.531895 46 H 7.442421 4.017648 8.758577 2.137561 7.220049 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558878 5.880370 11.036017 3.397147 9.038893 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916049 6.773060 6.146179 6.979725 34 H 6.899062 6.377877 8.126457 7.687798 8.479610 35 H 6.150589 4.565748 7.074608 5.743883 6.905390 36 H 7.639323 6.260888 8.677016 7.486560 8.615075 37 H 6.509504 5.482710 7.585329 6.720875 7.682264 38 H 6.873408 5.226636 7.725620 6.299142 7.480119 39 H 8.690664 6.897227 9.565420 7.963968 9.247129 40 H 11.112745 10.182998 12.338480 11.505090 12.523714 41 H 11.112524 9.370712 12.031882 10.437432 11.729576 42 H 9.166604 8.548611 10.314500 9.767915 10.593182 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803741 8.399813 10.562407 9.268861 10.321113 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294470 3.328525 0.000000 34 H 9.846663 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215750 4.674945 0.000000 36 H 9.883089 2.508916 4.709123 4.522769 1.771593 37 H 8.980773 2.482550 4.885743 4.825137 1.768737 38 H 8.647598 4.021465 2.527252 3.475706 3.438399 39 H 10.390678 4.256086 4.486578 4.652261 3.442165 40 H 13.875090 4.513952 6.118342 4.702632 6.487317 41 H 12.865169 5.744480 6.555639 6.209520 5.500866 42 H 11.887844 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587255 5.141619 5.891204 44 H 11.334405 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867572 6.891173 6.631550 46 H 4.589354 5.530702 4.446637 5.899232 3.688208 47 H 2.664816 8.941154 7.651601 8.952887 8.098482 48 H 2.666825 8.004643 6.646421 8.236659 5.947157 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831469 5.670339 6.556945 8.231803 9.323961 44 H 7.098664 8.263757 3.744278 4.600374 6.581958 45 H 7.972312 6.748450 7.384615 9.197653 11.157183 46 H 5.406831 4.840970 4.341415 5.882835 9.420593 47 H 9.670490 8.509715 8.744785 10.619192 13.242987 48 H 7.709251 7.107694 6.403287 7.938107 11.838661 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505680 4.152652 9.280194 0.000000 45 H 11.556807 9.167438 2.264007 10.224153 0.000000 46 H 8.351951 8.005073 4.767168 7.662340 4.279379 47 H 13.080872 11.118342 4.706557 11.477680 2.452030 48 H 10.373804 10.204460 6.322578 9.286197 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332645190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934285641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000003392 -0.000001996 2 9 0.000000102 -0.000003715 -0.000001549 3 9 0.000000448 -0.000000404 -0.000001891 4 8 -0.000000013 0.000001423 0.000000477 5 7 -0.000000974 -0.000001874 0.000002842 6 7 0.000000278 0.000000204 -0.000001193 7 7 -0.000000878 -0.000000278 0.000003746 8 7 -0.000001366 -0.000002561 0.000004749 9 7 -0.000000168 0.000005519 0.000002205 10 6 0.000000041 -0.000000370 -0.000000249 11 6 0.000000464 -0.000000697 -0.000002136 12 6 -0.000000438 -0.000001959 0.000001151 13 6 0.000000134 -0.000000401 -0.000000646 14 6 0.000000954 0.000001046 -0.000003414 15 6 0.000000408 -0.000001067 -0.000001746 16 6 0.000000149 -0.000002058 -0.000001295 17 6 0.000000256 0.000001302 -0.000000521 18 6 0.000000160 -0.000000556 -0.000000948 19 6 0.000000328 -0.000002098 -0.000001725 20 6 0.000000290 0.000001312 -0.000000941 21 6 -0.000001024 -0.000003160 0.000003201 22 6 0.000000114 -0.000002527 -0.000001211 23 6 0.000000362 -0.000000410 -0.000001413 24 6 0.000000179 0.000000733 -0.000000249 25 6 -0.000001334 -0.000000604 0.000004865 26 6 0.000000029 0.000000082 -0.000000109 27 6 0.000000113 0.000002624 0.000000263 28 6 -0.000000049 0.000001312 0.000000518 29 6 0.000000068 0.000003866 0.000000902 30 6 -0.000000009 0.000003229 0.000000996 31 6 -0.000000112 0.000004498 0.000001685 32 1 0.000000578 -0.000001978 -0.000002807 33 1 -0.000000547 -0.000001670 0.000001661 34 1 -0.000000370 -0.000003373 0.000000489 35 1 0.000000867 0.000002305 -0.000002747 36 1 0.000001043 0.000001338 -0.000003694 37 1 0.000001266 0.000000744 -0.000004750 38 1 -0.000000345 0.000001510 0.000001776 39 1 0.000000229 0.000002619 -0.000000108 40 1 0.000000315 -0.000003433 -0.000002172 41 1 0.000000388 0.000002629 -0.000000805 42 1 -0.000000963 -0.000004538 0.000002504 43 1 0.000000058 -0.000003442 -0.000001187 44 1 -0.000001494 0.000000380 0.000005928 45 1 0.000000034 -0.000001378 -0.000000536 46 1 0.000000181 0.000003111 0.000000174 47 1 -0.000000088 0.000000814 0.000000604 48 1 0.000000058 0.000005341 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001941 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 0.000000024 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.05D-11 DEPred=-2.91D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.49213263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 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0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.154742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597301 2.605472 2 9 0 -3.552197 -0.914113 1.745975 3 9 0 -6.931266 -0.946172 -1.482608 4 8 0 -0.781814 0.289197 -1.229413 5 7 0 -2.155348 1.985556 0.792056 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943828 2.720331 -0.320305 8 7 0 -3.759643 3.467962 0.783500 9 7 0 8.629821 0.828512 -1.738333 10 6 0 -1.498923 -0.196712 -0.124164 11 6 0 -0.868840 -1.561522 0.269901 12 6 0 -1.356878 0.807935 1.038806 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487929 -0.938994 15 6 0 0.484343 -1.383561 0.891246 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410409 -0.241527 -1.794936 18 6 0 2.646544 -0.947023 1.074612 19 6 0 -5.262375 -0.941274 0.156298 20 6 0 -4.740095 -0.422344 -2.148884 21 6 0 -3.247965 2.435150 1.424847 22 6 0 2.385733 -1.203345 2.393205 23 6 0 -5.644069 -0.769091 -1.162319 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276115 26 6 0 5.115882 -0.571026 1.249864 27 6 0 4.003015 -0.208066 -0.854886 28 6 0 6.321952 -0.210213 0.681435 29 6 0 5.204994 0.153574 -1.433430 30 6 0 6.373622 0.155407 -0.667386 31 6 0 7.618540 0.526990 -1.258906 32 1 0 -1.530331 -1.997879 1.019769 33 1 0 -0.309803 1.097460 1.110614 34 1 0 -1.677517 0.381419 1.984447 35 1 0 -0.088050 -2.064609 -1.668724 36 1 0 -1.750470 -2.615704 -1.401902 37 1 0 -0.401999 -3.464935 -0.634822 38 1 0 -1.000100 1.231890 -1.316815 39 1 0 -2.680048 0.024208 -2.544443 40 1 0 -5.973701 -1.208791 0.922008 41 1 0 -5.077577 -0.298314 -3.166831 42 1 0 -3.619653 1.987712 2.331494 43 1 0 3.059520 -1.180687 3.232072 44 1 0 -3.048016 4.353613 -1.033066 45 1 0 5.093723 -0.861318 2.290949 46 1 0 3.092514 -0.211971 -1.435523 47 1 0 7.227130 -0.212399 1.271182 48 1 0 5.247076 0.436207 -2.475405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946611 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073119 4.828752 7 N 5.862466 4.479458 6.298312 2.843794 1.349808 8 N 7.011559 4.491322 5.888889 4.798315 2.184344 9 N 9.333279 12.789789 15.664046 9.440801 11.138289 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550769 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172316 6.371270 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983030 4.281210 16 C 5.202570 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235078 9.913315 4.311660 5.633651 19 C 6.509651 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596524 21 C 5.788271 3.378349 5.783886 4.210951 1.340287 22 C 1.712068 5.980098 10.094283 5.038293 5.775308 23 C 7.453290 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055697 5.099756 6.617466 25 C 6.978933 4.982170 6.172247 4.057857 2.082776 26 C 4.700953 8.689040 12.358839 6.455200 7.721171 27 C 4.959420 8.021484 10.977128 4.825156 6.741649 28 C 6.071265 9.956282 13.448885 7.373211 8.757754 29 C 6.274981 9.377471 12.186085 5.991818 7.904656 30 C 6.752639 10.270836 13.375280 7.178721 8.844362 31 C 8.176440 11.657249 14.625906 8.403771 10.092708 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253331 3.868233 7.398987 2.520279 2.072735 34 H 3.180013 2.291222 6.433106 3.337617 2.055085 35 H 4.377392 4.998412 6.936508 2.492931 5.170397 36 H 4.823353 4.006340 5.443757 3.067002 5.113607 37 H 3.908479 4.700918 7.049413 3.819857 5.900684 38 H 5.137405 4.527605 6.320615 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905691 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645757 2.961077 5.841390 4.859870 2.124632 43 H 2.445002 6.781913 11.049842 6.068051 6.570664 44 H 7.934091 5.977141 6.585548 4.657650 3.120195 45 H 4.433384 8.663239 12.603464 6.945399 7.930978 46 H 4.880084 7.400481 10.050743 3.912042 6.109934 47 H 6.772711 10.812572 14.442367 8.405222 9.648392 48 H 7.094061 9.852442 12.296692 6.158053 8.238487 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834751 12.916081 0.000000 10 C 3.194218 2.957287 4.400516 10.307670 0.000000 11 C 2.476815 4.454010 5.823764 9.998492 1.554026 12 C 3.547424 2.418461 3.593634 10.365668 1.543369 13 C 4.628601 3.288611 4.147153 11.730000 1.526363 14 C 2.979497 5.373907 6.881704 10.002820 2.537745 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496483 4.074250 4.236196 12.846182 2.558862 17 C 5.429857 3.619115 4.531070 12.087818 2.539147 18 C 1.374995 6.038775 7.785632 6.845786 4.380060 19 C 6.819454 4.964600 4.700314 14.132052 3.846636 20 C 6.765009 4.586853 4.969370 13.434577 3.828263 21 C 6.053866 2.197193 1.319030 12.396322 3.519272 22 C 2.308005 6.442319 7.885296 7.758008 4.737194 23 C 7.341413 5.155273 5.028905 14.374563 4.311337 24 C 2.445363 6.791904 8.700648 5.379527 5.486837 25 C 6.483748 1.320611 1.351415 11.977006 4.057462 26 C 3.731037 7.945940 9.762472 4.820352 6.766365 27 C 2.813728 6.650280 8.743931 4.823101 5.550261 28 C 4.860386 8.826930 10.732099 3.501498 7.862268 29 C 4.194768 7.676780 9.811455 3.503990 6.839545 30 C 5.050896 8.710871 10.759235 2.586587 7.899116 31 C 6.443942 9.855486 11.928276 1.159075 9.216264 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977150 2.711324 4.198532 9.386464 2.147921 34 H 3.942492 3.294437 3.912067 10.968145 2.193712 35 H 2.716927 5.306392 7.078371 9.185656 2.804509 36 H 4.009528 5.447982 6.769324 10.941949 2.747256 37 H 3.226800 6.382294 7.832653 10.061074 3.485010 38 H 3.768416 2.024626 4.126307 9.647579 1.926692 39 H 5.185102 3.571818 4.909192 11.367051 2.702150 40 H 7.561208 5.763785 5.176220 14.983019 4.705573 41 H 7.497360 5.199549 5.614881 13.827621 4.698394 42 H 6.355849 3.221359 2.146397 12.959816 3.911453 43 H 3.346880 7.271232 8.608509 7.731110 5.745601 44 H 7.216758 2.096394 2.142592 12.218658 4.891957 45 H 4.091834 8.317090 9.969812 5.620910 7.052479 46 H 2.428329 5.933536 8.088141 5.642345 4.775059 47 H 5.825009 9.759109 11.597071 3.479687 8.836925 48 H 4.821949 7.846705 10.046540 3.484271 7.171988 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861823 4.479011 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371332 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810382 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429971 5.995699 5.366321 22 C 3.902430 4.459459 6.131046 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501162 6.979116 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621382 8.269686 6.568719 4.715927 27 C 5.179958 5.774667 6.983553 5.293207 4.100221 28 C 7.328226 7.754275 9.364840 7.626033 5.958057 29 C 6.537152 7.042606 8.246573 6.554541 5.481920 30 C 7.501974 7.943394 9.359988 7.624925 6.283419 31 C 8.873261 9.269118 10.655314 8.922728 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158417 5.039432 3.415549 5.669540 6.460482 41 H 5.578556 5.723178 3.413903 5.318315 6.969986 42 H 4.941072 2.860606 3.749414 6.231306 5.502961 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779714 8.538654 6.892050 4.845440 46 H 4.519081 5.192264 6.137614 4.513429 3.686330 47 H 8.268460 8.647559 10.346986 8.606381 6.854279 48 H 6.995146 7.489998 8.494211 6.867027 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400170 4.190225 6.804924 4.131259 4.812824 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705526 1.466535 9.215931 9.074611 25 C 4.521431 4.155536 7.319580 5.120159 4.788859 26 C 9.080989 9.059637 2.503940 10.442279 10.426595 27 C 8.057482 7.472863 2.471646 9.349201 8.840946 28 C 10.267258 10.042523 3.769099 11.619246 11.420359 29 C 9.370722 8.632032 3.747967 10.643860 9.987410 30 C 10.402842 9.856784 4.259228 11.716552 11.226903 31 C 11.743543 11.068680 5.686719 13.041342 12.426954 32 H 2.760639 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204130 4.614116 4.235901 5.206712 35 H 4.580965 3.791785 4.031488 5.600557 4.956724 36 H 3.415800 2.923456 5.315200 4.191083 3.782416 37 H 4.580923 4.559250 4.307629 5.533353 5.510791 38 H 3.956540 2.865161 4.874895 5.005966 4.173295 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334747 4.694754 7.032613 4.001122 5.209372 43 H 7.531525 8.246988 2.209022 8.875339 9.505986 44 H 5.390820 4.671947 8.060215 5.861212 5.188252 45 H 9.207625 9.455098 2.734137 10.574115 10.798556 46 H 7.291343 6.512916 2.653294 8.536390 7.867841 47 H 11.198414 11.070645 4.643284 12.560333 12.448109 48 H 9.705439 8.710592 4.612886 10.921167 10.029323 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764651 8.792500 0.000000 24 C 7.847681 2.534264 9.728025 0.000000 25 C 2.083977 7.644004 5.216026 8.073978 0.000000 26 C 8.889412 3.026676 11.028799 1.398222 9.189521 27 C 8.047390 3.762483 9.668273 1.398191 7.930239 28 C 9.956602 4.405711 12.120126 2.416767 10.051000 29 C 9.210204 4.942934 10.891602 2.416757 8.909846 30 C 10.106909 5.207368 12.063356 2.792942 9.928120 31 C 11.354494 6.611675 13.326139 4.220454 11.030745 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608010 3.877967 34 H 2.645235 4.380475 5.192239 5.889994 4.125361 35 H 6.308968 4.833286 5.727492 4.808713 6.486179 36 H 5.978639 5.788417 4.315958 6.336004 6.422927 37 H 6.866787 4.696296 5.918202 5.337354 7.509299 38 H 3.743987 5.581978 5.059075 5.562393 3.225333 39 H 4.678721 7.179791 3.365266 7.308240 4.239171 40 H 4.578295 8.487908 2.155553 9.943332 5.812663 41 H 5.648257 9.350619 2.135559 9.735988 5.304307 42 H 1.077200 6.800832 4.889269 8.190656 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427000 44 H 3.124390 8.493806 5.744415 8.685466 1.076893 45 H 9.011138 2.731419 11.279794 2.155350 9.531859 46 H 7.442489 4.017651 8.758591 2.137561 7.220124 47 H 10.805589 5.067547 13.111049 3.397111 10.958403 48 H 9.558947 5.880373 11.036031 3.397147 9.038970 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678142 4.916095 6.773063 6.146224 6.979750 34 H 6.899061 6.377911 8.126462 7.687832 8.479631 35 H 6.150598 4.565731 7.074614 5.743868 6.905386 36 H 7.639330 6.260874 8.677021 7.486547 8.615071 37 H 6.509513 5.482680 7.585333 6.720845 7.682251 38 H 6.873397 5.226664 7.725614 6.299171 7.480131 39 H 8.690661 6.897238 9.565420 7.963980 9.247135 40 H 11.112744 10.183009 12.338481 11.505101 12.523721 41 H 11.112523 9.370720 12.031882 10.437440 11.729580 42 H 9.166604 8.548656 10.314508 9.767963 10.593213 43 H 2.920524 4.305740 4.253356 5.305678 5.289063 44 H 9.803727 8.399863 10.562402 9.268915 10.321139 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294497 3.328523 0.000000 34 H 9.846686 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674946 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980758 2.482551 4.885744 4.825138 1.768737 38 H 8.647613 4.021465 2.527250 3.475705 3.438399 39 H 10.390684 4.256090 4.486577 4.652259 3.442164 40 H 13.875098 4.513951 6.118342 4.702631 6.487311 41 H 12.865174 5.744484 6.555638 6.209517 5.500864 42 H 11.887879 4.687305 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587251 5.141621 5.891207 44 H 11.334437 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867546 6.891157 6.631568 46 H 4.589354 5.530699 4.446705 5.899280 3.688176 47 H 2.664816 8.941156 7.651593 8.952883 8.098493 48 H 2.666825 8.004640 6.646480 8.236703 5.947133 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023021 4.583697 2.405783 0.000000 40 H 5.021517 6.209490 5.975446 4.938088 0.000000 41 H 4.422094 6.188665 4.731797 2.497906 4.283761 42 H 6.214783 6.991687 4.554501 5.339753 4.212580 43 H 6.831470 5.670342 6.556936 8.231800 9.323962 44 H 7.098665 8.263758 3.744279 4.600371 6.581967 45 H 7.972327 6.748476 7.384590 9.197646 11.157178 46 H 5.406807 4.840922 4.341465 5.882853 9.420608 47 H 9.670500 8.509728 8.744771 10.619188 13.242985 48 H 7.709230 7.107652 6.403332 7.938124 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505679 4.152652 9.280187 0.000000 45 H 11.556803 9.167417 2.263999 10.224114 0.000000 46 H 8.351962 8.005137 4.767173 7.662418 4.279379 47 H 13.080870 11.118339 4.706553 11.477659 2.452029 48 H 10.373816 10.204525 6.322582 9.286278 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328301494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929941934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3047 1915. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000003499 -0.000002111 2 9 0.000000112 -0.000003749 -0.000001418 3 9 0.000000517 -0.000000401 -0.000001831 4 8 0.000000003 0.000001473 0.000000496 5 7 -0.000000576 -0.000001868 0.000002417 6 7 0.000000446 0.000000198 -0.000001193 7 7 -0.000001168 -0.000000316 0.000003775 8 7 -0.000001446 -0.000002386 0.000004370 9 7 -0.000000111 0.000005581 0.000002192 10 6 0.000000031 -0.000000339 -0.000000354 11 6 0.000000522 -0.000000679 -0.000002114 12 6 -0.000000402 -0.000001863 0.000001173 13 6 0.000000224 -0.000000332 -0.000000858 14 6 0.000000947 0.000001001 -0.000003426 15 6 0.000000203 -0.000001039 -0.000001579 16 6 0.000000136 -0.000002064 -0.000001262 17 6 0.000000202 0.000001277 -0.000000544 18 6 0.000000180 -0.000000642 -0.000000832 19 6 0.000000332 -0.000002114 -0.000001592 20 6 0.000000381 0.000001318 -0.000000866 21 6 -0.000001110 -0.000003101 0.000003415 22 6 0.000000219 -0.000002360 -0.000001382 23 6 0.000000246 -0.000000368 -0.000001763 24 6 0.000000056 0.000000691 -0.000000205 25 6 -0.000001169 -0.000000660 0.000005111 26 6 0.000000058 0.000000062 -0.000000118 27 6 0.000000151 0.000002672 0.000000231 28 6 0.000000034 0.000001319 0.000000471 29 6 0.000000030 0.000003897 0.000000911 30 6 -0.000000029 0.000003229 0.000001066 31 6 -0.000000191 0.000004410 0.000001699 32 1 0.000000562 -0.000001982 -0.000002817 33 1 -0.000000554 -0.000001674 0.000001673 34 1 -0.000000408 -0.000003427 0.000000552 35 1 0.000000882 0.000002316 -0.000002760 36 1 0.000001046 0.000001338 -0.000003691 37 1 0.000001268 0.000000747 -0.000004743 38 1 -0.000000392 0.000001452 0.000001787 39 1 0.000000184 0.000002598 -0.000000042 40 1 0.000000237 -0.000003443 -0.000002138 41 1 0.000000404 0.000002611 -0.000000750 42 1 -0.000001045 -0.000004605 0.000002711 43 1 0.000000039 -0.000003429 -0.000001194 44 1 -0.000001474 0.000000289 0.000005987 45 1 0.000000028 -0.000001422 -0.000000534 46 1 0.000000180 0.000003130 0.000000185 47 1 -0.000000119 0.000000791 0.000000577 48 1 0.000000058 0.000005365 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005987 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000046 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.05D-11 DEPred=-6.15D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52597 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.03943508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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=-2.113036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597324 2.605477 2 9 0 -3.552195 -0.914084 1.745984 3 9 0 -6.931271 -0.946167 -1.482591 4 8 0 -0.781811 0.289170 -1.229427 5 7 0 -2.155328 1.985559 0.792030 6 7 0 1.555546 -1.055264 0.244781 7 7 0 -1.943818 2.720314 -0.320345 8 7 0 -3.759609 3.467979 0.783473 9 7 0 8.629798 0.828572 -1.738319 10 6 0 -1.498919 -0.196722 -0.124171 11 6 0 -0.868845 -1.561532 0.269909 12 6 0 -1.356863 0.807935 1.038788 13 6 0 -2.968062 -0.400398 -0.484619 14 6 0 -0.773306 -2.487952 -0.938977 15 6 0 0.484339 -1.383572 0.891254 16 6 0 -3.928509 -0.752149 0.455807 17 6 0 -3.410410 -0.241550 -1.794937 18 6 0 2.646540 -0.947034 1.074618 19 6 0 -5.262377 -0.941255 0.156311 20 6 0 -4.740098 -0.422364 -2.148880 21 6 0 -3.247932 2.435173 1.424830 22 6 0 2.385732 -1.203362 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930781 3.596649 -0.276154 26 6 0 5.115888 -0.571100 1.249849 27 6 0 4.002990 -0.207982 -0.854858 28 6 0 6.321955 -0.210271 0.681422 29 6 0 5.204965 0.153674 -1.433400 30 6 0 6.373607 0.155436 -0.667376 31 6 0 7.618521 0.527035 -1.258894 32 1 0 -1.530339 -1.997879 1.019780 33 1 0 -0.309786 1.097455 1.110588 34 1 0 -1.677501 0.381431 1.984436 35 1 0 -0.088051 -2.064644 -1.668710 36 1 0 -1.750476 -2.615726 -1.401887 37 1 0 -0.402013 -3.464957 -0.634795 38 1 0 -1.000101 1.231861 -1.316842 39 1 0 -2.680049 0.024168 -2.544450 40 1 0 -5.973704 -1.208755 0.922026 41 1 0 -5.077581 -0.298348 -3.166828 42 1 0 -3.619610 1.987754 2.331490 43 1 0 3.059519 -1.180701 3.232076 44 1 0 -3.047999 4.353595 -1.033115 45 1 0 5.093743 -0.861465 2.290914 46 1 0 3.092478 -0.211835 -1.435478 47 1 0 7.227144 -0.212515 1.271152 48 1 0 5.247034 0.436374 -2.475357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946629 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073114 4.828734 7 N 5.862489 4.479446 6.298300 2.843791 1.349808 8 N 7.011575 4.491316 5.888902 4.798320 2.184344 9 N 9.333277 12.789768 15.664034 9.440780 11.138233 10 C 3.794067 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550787 2.878360 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172325 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235072 9.913313 4.311660 5.633639 19 C 6.509654 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788285 3.378348 5.783904 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038301 5.775311 23 C 7.453293 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055693 5.099750 6.617441 25 C 6.978953 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455210 7.721184 27 C 4.959418 8.021457 10.977114 4.825120 6.741568 28 C 6.071266 9.956278 13.448885 7.373214 8.757753 29 C 6.274978 9.377443 12.186070 5.991783 7.904572 30 C 6.752637 10.270818 13.375271 7.178704 8.844317 31 C 8.176438 11.657230 14.625895 8.403751 10.092656 32 H 2.792564 2.406218 6.044669 3.293906 4.038596 33 H 3.253354 3.868233 7.398988 2.520278 2.072735 34 H 3.180026 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936519 2.492932 5.170398 36 H 4.823347 4.006354 5.443765 3.066997 5.113609 37 H 3.908464 4.700926 7.049416 3.819857 5.900684 38 H 5.137427 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925845 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645766 2.961085 5.841422 4.859879 2.124633 43 H 2.445003 6.781911 11.049841 6.068060 6.570667 44 H 7.934113 5.977127 6.585538 4.657649 3.120195 45 H 4.433386 8.663253 12.603471 6.945423 7.931029 46 H 4.880079 7.400442 10.050722 3.911980 6.109812 47 H 6.772713 10.812576 14.442370 8.405233 9.648413 48 H 7.094058 9.852405 12.296671 6.158002 8.238371 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834699 12.916010 0.000000 10 C 3.194210 2.957282 4.400519 10.307649 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547406 2.418460 3.593634 10.365624 1.543370 13 C 4.628596 3.288601 4.147160 11.729982 1.526363 14 C 2.979502 5.373903 6.881711 10.002832 2.537746 15 C 1.293521 4.919938 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846165 2.558862 17 C 5.429853 3.619109 4.531086 12.087803 2.539147 18 C 1.374995 6.038770 7.785618 6.845785 4.380056 19 C 6.819450 4.964587 4.700317 14.132036 3.846636 20 C 6.765006 4.586845 4.969389 13.434565 3.828263 21 C 6.053847 2.197193 1.319030 12.396255 3.519278 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341410 5.155261 5.028918 14.374550 4.311337 24 C 2.445362 6.791886 8.700620 5.379526 5.486827 25 C 6.483734 1.320611 1.351415 11.976943 4.057461 26 C 3.731034 7.945965 9.762485 4.820352 6.766370 27 C 2.813730 6.650199 8.743841 4.823101 5.550229 28 C 4.860383 8.826940 10.732096 3.501497 7.862267 29 C 4.194768 7.676694 9.811358 3.503990 6.839512 30 C 5.050894 8.710831 10.759181 2.586587 7.899098 31 C 6.443941 9.855438 11.928213 1.159075 9.216243 32 H 3.318408 4.922219 5.907715 10.900657 2.133958 33 H 2.977127 2.711328 4.198532 9.386412 2.147920 34 H 3.942472 3.294436 3.912066 10.968102 2.193712 35 H 2.716929 5.306390 7.078379 9.185665 2.804511 36 H 4.009531 5.447975 6.769333 10.941959 2.747256 37 H 3.226811 6.382289 7.832658 10.061102 3.485011 38 H 3.768414 2.024623 4.126310 9.647551 1.926691 39 H 5.185098 3.571817 4.909211 11.367038 2.702149 40 H 7.561205 5.763770 5.176220 14.983004 4.705574 41 H 7.497357 5.199543 5.614904 13.827611 4.698394 42 H 6.355829 3.221360 2.146397 12.959748 3.911463 43 H 3.346880 7.271245 8.608507 7.731107 5.745605 44 H 7.216745 2.096394 2.142592 12.218594 4.891955 45 H 4.091828 8.317156 9.969870 5.620910 7.052497 46 H 2.428334 5.933405 8.088008 5.642346 4.775007 47 H 5.825005 9.759144 11.597095 3.479686 8.836932 48 H 4.821952 7.846579 10.046404 3.484270 7.171944 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480135 0.000000 16 C 3.170363 3.063836 1.389456 3.861831 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371320 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429983 5.995708 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501139 6.979109 5.285144 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568706 4.715925 27 C 5.179959 5.774601 6.983528 5.293236 4.100222 28 C 7.328223 7.754270 9.364839 7.626025 5.958055 29 C 6.537152 7.042540 8.246548 6.554569 5.481920 30 C 7.501972 7.943357 9.359974 7.624935 6.283418 31 C 8.873259 9.269076 10.655297 8.922738 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745828 3.730917 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158420 5.039433 3.415549 5.669551 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941079 2.860608 3.749434 6.231320 5.502956 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786197 7.210399 7.006832 45 H 6.334588 6.779752 8.538668 6.892019 4.845436 46 H 4.519083 5.192164 6.137576 4.513481 3.686331 47 H 8.268456 8.647572 10.346992 8.606363 6.854277 48 H 6.995147 7.489909 8.494176 6.867069 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739339 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400178 4.190244 6.804907 4.131270 4.812846 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870661 7.705521 1.466535 9.215924 9.074607 25 C 4.521423 4.155541 7.319573 5.120150 4.788862 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057458 7.472843 2.471646 9.349181 8.840930 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370697 8.632011 3.747967 10.643839 9.987393 30 C 10.402828 9.856773 4.259227 11.716540 11.226893 31 C 11.743526 11.068667 5.686718 13.041327 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947667 4.204133 4.614100 4.235903 5.206715 35 H 4.580975 3.791790 4.031487 5.600567 4.956731 36 H 3.415812 2.923453 5.315200 4.191096 3.782416 37 H 4.580930 4.559247 4.307633 5.533359 5.510790 38 H 3.956533 2.865154 4.874901 5.005958 4.173287 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334767 4.694781 7.032592 4.001147 5.209403 43 H 7.531525 8.246991 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060210 5.861198 5.188248 45 H 9.207638 9.455109 2.734136 10.574125 10.798565 46 H 7.291307 6.512884 2.653293 8.536361 7.867815 47 H 11.198419 11.070651 4.643284 12.560337 12.448114 48 H 9.705406 8.710562 4.612886 10.921138 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764669 8.792500 0.000000 24 C 7.847651 2.534264 9.728020 0.000000 25 C 2.083977 7.644011 5.216023 8.073956 0.000000 26 C 8.889419 3.026679 11.028801 1.398222 9.189543 27 C 8.047305 3.762479 9.668256 1.398191 7.930151 28 C 9.956594 4.405712 12.120125 2.416766 10.051006 29 C 9.210113 4.942931 10.891584 2.416757 8.909751 30 C 10.106855 5.207366 12.063346 2.792941 9.928073 31 C 11.354433 6.611673 13.326127 4.220453 11.030688 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243599 3.768911 6.091359 4.607982 3.877968 34 H 2.645235 4.380471 5.192242 5.889969 4.125361 35 H 6.308976 4.833280 5.727502 4.808714 6.486182 36 H 5.978652 5.788415 4.315965 6.336007 6.422927 37 H 6.866793 4.696291 5.918205 5.337367 7.509299 38 H 3.743991 5.581995 5.059067 5.562389 3.225334 39 H 4.678741 7.179794 3.365265 7.308236 4.239181 40 H 4.578303 8.487907 2.155553 9.943326 5.812652 41 H 5.648281 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800821 4.889301 8.190621 3.140515 43 H 7.491637 1.076197 9.758716 2.940265 8.427007 44 H 3.124390 8.493816 5.744405 8.685447 1.076893 45 H 9.011185 2.731425 11.279803 2.155349 9.531925 46 H 7.442366 4.017645 8.758566 2.137561 7.219988 47 H 10.805604 5.067550 13.111053 3.397111 10.958436 48 H 9.558823 5.880368 11.036007 3.397147 9.038832 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678152 4.916013 6.773059 6.146144 6.979706 34 H 6.899063 6.377850 8.126454 7.687770 8.479594 35 H 6.150581 4.565760 7.074602 5.743895 6.905392 36 H 7.639316 6.260898 8.677012 7.486570 8.615077 37 H 6.509495 5.482734 7.585325 6.720898 7.682274 38 H 6.873420 5.226614 7.725627 6.299121 7.480111 39 H 8.690666 6.897219 9.565421 7.963959 9.247125 40 H 11.112746 10.182990 12.338480 11.505081 12.523709 41 H 11.112526 9.370706 12.031883 10.437425 11.729572 42 H 9.166603 8.548573 10.314493 9.767875 10.593157 43 H 2.920529 4.305734 4.253358 5.305673 5.289061 44 H 9.803754 8.399774 10.562413 9.268818 10.321093 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294449 3.328526 0.000000 34 H 9.846645 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674944 0.000000 36 H 9.883091 2.508917 4.709122 4.522771 1.771593 37 H 8.980784 2.482550 4.885742 4.825136 1.768737 38 H 8.647588 4.021465 2.527255 3.475707 3.438399 39 H 10.390672 4.256083 4.486579 4.652262 3.442166 40 H 13.875084 4.513952 6.118343 4.702634 6.487323 41 H 12.865165 5.744477 6.555640 6.209521 5.500869 42 H 11.887815 4.687314 3.638430 2.544113 6.700406 43 H 6.623419 5.160313 4.587257 5.141617 5.891201 44 H 11.334381 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867594 6.891187 6.631534 46 H 4.589354 5.530704 4.446583 5.899193 3.688234 47 H 2.664815 8.941153 7.651609 8.952891 8.098472 48 H 2.666825 8.004646 6.646374 8.236623 5.947176 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023011 4.583691 2.405778 0.000000 40 H 5.021533 6.209499 5.975438 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214805 6.991698 4.554507 5.339779 4.212603 43 H 6.831469 5.670337 6.556953 8.231804 9.323960 44 H 7.098661 8.263756 3.744277 4.600376 6.581950 45 H 7.972298 6.748428 7.384637 9.197659 11.157188 46 H 5.406850 4.841010 4.341375 5.882821 9.420580 47 H 9.670482 8.509704 8.744798 10.619195 13.242989 48 H 7.709267 7.107727 6.403253 7.938093 11.838649 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389269 7.447210 0.000000 44 H 5.505679 4.152652 9.280198 0.000000 45 H 11.556810 9.167454 2.264015 10.224187 0.000000 46 H 8.351941 8.005022 4.767164 7.662278 4.279378 47 H 13.080875 11.118344 4.706560 11.477699 2.452031 48 H 10.373794 10.204408 6.322575 9.286133 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335572029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937212506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3382 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000003196 -0.000001862 2 9 0.000000117 -0.000003697 -0.000001525 3 9 0.000000348 -0.000000412 -0.000001952 4 8 -0.000000048 0.000001411 0.000000468 5 7 -0.000001103 -0.000001942 0.000003037 6 7 0.000000147 0.000000255 -0.000001100 7 7 -0.000000791 -0.000000064 0.000003828 8 7 -0.000001222 -0.000002401 0.000004943 9 7 -0.000000256 0.000005443 0.000002224 10 6 0.000000066 -0.000000406 -0.000000168 11 6 0.000000480 -0.000000703 -0.000002158 12 6 -0.000000480 -0.000002074 0.000001119 13 6 0.000000073 -0.000000445 -0.000000564 14 6 0.000000944 0.000001104 -0.000003397 15 6 0.000000598 -0.000001191 -0.000001969 16 6 0.000000294 -0.000002014 -0.000001380 17 6 0.000000241 0.000001318 -0.000000524 18 6 0.000000201 -0.000000426 -0.000000973 19 6 0.000000134 -0.000002110 -0.000001869 20 6 0.000000292 0.000001312 -0.000000983 21 6 -0.000001009 -0.000003263 0.000003022 22 6 0.000000068 -0.000002750 -0.000001218 23 6 0.000000538 -0.000000411 -0.000001188 24 6 0.000000134 0.000000749 -0.000000306 25 6 -0.000001478 -0.000000788 0.000004599 26 6 0.000000029 0.000000100 -0.000000140 27 6 0.000000077 0.000002579 0.000000346 28 6 -0.000000130 0.000001288 0.000000555 29 6 0.000000068 0.000003844 0.000000890 30 6 -0.000000064 0.000003180 0.000001010 31 6 0.000000130 0.000004662 0.000001607 32 1 0.000000572 -0.000001987 -0.000002772 33 1 -0.000000533 -0.000001669 0.000001656 34 1 -0.000000349 -0.000003344 0.000000504 35 1 0.000000856 0.000002301 -0.000002738 36 1 0.000001028 0.000001339 -0.000003703 37 1 0.000001269 0.000000739 -0.000004754 38 1 -0.000000280 0.000001522 0.000001782 39 1 0.000000238 0.000002614 -0.000000130 40 1 0.000000380 -0.000003432 -0.000002153 41 1 0.000000378 0.000002637 -0.000000806 42 1 -0.000000941 -0.000004564 0.000002438 43 1 0.000000068 -0.000003461 -0.000001179 44 1 -0.000001530 0.000000437 0.000005933 45 1 0.000000042 -0.000001359 -0.000000517 46 1 0.000000184 0.000003115 0.000000160 47 1 -0.000000061 0.000000818 0.000000624 48 1 0.000000057 0.000005344 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000056 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.64D-12 DEPred=-2.11D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.78604473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46569 0.53431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 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-0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.049558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597311 2.605475 2 9 0 -3.552196 -0.914099 1.745979 3 9 0 -6.931268 -0.946169 -1.482601 4 8 0 -0.781812 0.289184 -1.229419 5 7 0 -2.155339 1.985557 0.792044 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943823 2.720323 -0.320324 8 7 0 -3.759627 3.467969 0.783487 9 7 0 8.629810 0.828540 -1.738327 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269905 12 6 0 -1.356871 0.807935 1.038798 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487940 -0.938986 15 6 0 0.484341 -1.383566 0.891250 16 6 0 -3.928509 -0.752156 0.455803 17 6 0 -3.410410 -0.241537 -1.794936 18 6 0 2.646542 -0.947028 1.074615 19 6 0 -5.262376 -0.941265 0.156304 20 6 0 -4.740096 -0.422353 -2.148883 21 6 0 -3.247950 2.435160 1.424839 22 6 0 2.385733 -1.203353 2.393208 23 6 0 -5.644070 -0.769090 -1.162314 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930792 3.596652 -0.276133 26 6 0 5.115885 -0.571061 1.249856 27 6 0 4.003003 -0.208026 -0.854873 28 6 0 6.321954 -0.210241 0.681429 29 6 0 5.204980 0.153621 -1.433416 30 6 0 6.373615 0.155421 -0.667382 31 6 0 7.618531 0.527011 -1.258901 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309795 1.097457 1.110602 34 1 0 -1.677510 0.381425 1.984442 35 1 0 -0.088051 -2.064625 -1.668717 36 1 0 -1.750473 -2.615714 -1.401894 37 1 0 -0.402006 -3.464946 -0.634809 38 1 0 -1.000100 1.231877 -1.316827 39 1 0 -2.680048 0.024189 -2.544446 40 1 0 -5.973702 -1.208774 0.922016 41 1 0 -5.077578 -0.298330 -3.166830 42 1 0 -3.619634 1.987731 2.331492 43 1 0 3.059520 -1.180694 3.232074 44 1 0 -3.048008 4.353605 -1.033089 45 1 0 5.093733 -0.861387 2.290933 46 1 0 3.092497 -0.211907 -1.435502 47 1 0 7.227137 -0.212453 1.271168 48 1 0 5.247056 0.436285 -2.475383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946619 3.356965 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828744 7 N 5.862476 4.479453 6.298306 2.843793 1.349808 8 N 7.011566 4.491319 5.888895 4.798317 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138263 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952964 4.172320 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235076 9.913314 4.311659 5.633646 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788277 3.378348 5.783894 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038296 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055695 5.099752 6.617454 25 C 6.978942 4.982165 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455204 7.721177 27 C 4.959419 8.021472 10.977121 4.825139 6.741611 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377458 12.186078 5.991801 7.904617 30 C 6.752638 10.270828 13.375275 7.178712 8.844341 31 C 8.176439 11.657240 14.625900 8.403761 10.092684 32 H 2.792565 2.406216 6.044672 3.293906 4.038596 33 H 3.253341 3.868233 7.398987 2.520279 2.072735 34 H 3.180019 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998416 6.936513 2.492932 5.170397 36 H 4.823350 4.006346 5.443761 3.067000 5.113608 37 H 3.908472 4.700922 7.049415 3.819857 5.900684 38 H 5.137415 4.527603 6.320611 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424786 42 H 5.645761 2.961080 5.841404 4.859874 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934101 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663246 12.603467 6.945410 7.931002 46 H 4.880082 7.400463 10.050733 3.912012 6.109877 47 H 6.772712 10.812575 14.442369 8.405227 9.648402 48 H 7.094059 9.852425 12.296681 6.158029 8.238433 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834726 12.916048 0.000000 10 C 3.194214 2.957285 4.400517 10.307660 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547416 2.418461 3.593634 10.365648 1.543370 13 C 4.628599 3.288607 4.147156 11.729991 1.526363 14 C 2.979499 5.373905 6.881707 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074244 4.236196 12.846174 2.558862 17 C 5.429855 3.619113 4.531077 12.087810 2.539147 18 C 1.374995 6.038772 7.785626 6.845786 4.380058 19 C 6.819452 4.964594 4.700315 14.132044 3.846636 20 C 6.765008 4.586849 4.969378 13.434570 3.828263 21 C 6.053857 2.197193 1.319030 12.396291 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155268 5.028911 14.374557 4.311337 24 C 2.445362 6.791895 8.700635 5.379526 5.486832 25 C 6.483741 1.320611 1.351415 11.976977 4.057462 26 C 3.731035 7.945952 9.762478 4.820352 6.766368 27 C 2.813729 6.650242 8.743889 4.823101 5.550246 28 C 4.860384 8.826935 10.732098 3.501497 7.862267 29 C 4.194768 7.676739 9.811409 3.503990 6.839530 30 C 5.050895 8.710852 10.759210 2.586587 7.899108 31 C 6.443942 9.855464 11.928247 1.159075 9.216254 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977140 2.711326 4.198532 9.386440 2.147920 34 H 3.942483 3.294437 3.912066 10.968125 2.193712 35 H 2.716928 5.306391 7.078374 9.185660 2.804509 36 H 4.009529 5.447979 6.769328 10.941954 2.747256 37 H 3.226805 6.382292 7.832656 10.061087 3.485010 38 H 3.768415 2.024624 4.126308 9.647565 1.926691 39 H 5.185100 3.571818 4.909200 11.367044 2.702149 40 H 7.561207 5.763778 5.176220 14.983012 4.705574 41 H 7.497358 5.199546 5.614891 13.827615 4.698394 42 H 6.355840 3.221359 2.146397 12.959785 3.911457 43 H 3.346880 7.271238 8.608508 7.731109 5.745602 44 H 7.216752 2.096394 2.142592 12.218628 4.891956 45 H 4.091831 8.317121 9.969840 5.620910 7.052487 46 H 2.428331 5.933474 8.088079 5.642346 4.775034 47 H 5.825007 9.759125 11.597083 3.479686 8.836928 48 H 4.821950 7.846646 10.046476 3.484270 7.171967 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530652 3.653554 1.392063 3.568376 4.867125 18 C 3.658291 4.371327 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501152 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568713 4.715926 27 C 5.179958 5.774636 6.983541 5.293220 4.100222 28 C 7.328225 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042575 8.246561 6.554554 5.481920 30 C 7.501973 7.943377 9.359981 7.624930 6.283419 31 C 8.873260 9.269098 10.655306 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669545 6.460482 41 H 5.578554 5.723179 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231312 5.502959 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779732 8.538661 6.892035 4.845438 46 H 4.519082 5.192217 6.137596 4.513454 3.686331 47 H 8.268458 8.647565 10.346989 8.606373 6.854278 48 H 6.995146 7.489956 8.494194 6.867047 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190233 6.804917 4.131264 4.812834 22 C 6.620178 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155538 7.319577 5.120154 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057471 7.472853 2.471646 9.349191 8.840938 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370710 8.632021 3.747967 10.643850 9.987401 30 C 10.402836 9.856779 4.259227 11.716546 11.226898 31 C 11.743535 11.068674 5.686718 13.041335 12.426948 32 H 2.760640 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204132 4.614109 4.235901 5.206713 35 H 4.580969 3.791787 4.031488 5.600561 4.956727 36 H 3.415806 2.923455 5.315200 4.191089 3.782416 37 H 4.580926 4.559249 4.307631 5.533356 5.510790 38 H 3.956537 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694765 7.032604 4.001133 5.209386 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671946 8.060212 5.861206 5.188250 45 H 9.207631 9.455103 2.734137 10.574120 10.798560 46 H 7.291326 6.512900 2.653294 8.536376 7.867828 47 H 11.198416 11.070647 4.643284 12.560335 12.448111 48 H 9.705423 8.710577 4.612886 10.921153 10.029310 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792500 0.000000 24 C 7.847667 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216024 8.073967 0.000000 26 C 8.889416 3.026677 11.028800 1.398222 9.189531 27 C 8.047350 3.762481 9.668265 1.398191 7.930197 28 C 9.956599 4.405712 12.120125 2.416767 10.051003 29 C 9.210161 4.942933 10.891593 2.416757 8.909801 30 C 10.106884 5.207367 12.063351 2.792942 9.928098 31 C 11.354466 6.611674 13.326133 4.220453 11.030718 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607998 3.877967 34 H 2.645235 4.380474 5.192240 5.889983 4.125361 35 H 6.308972 4.833283 5.727496 4.808713 6.486180 36 H 5.978645 5.788416 4.315961 6.336005 6.422927 37 H 6.866789 4.696294 5.918204 5.337360 7.509299 38 H 3.743989 5.581985 5.059072 5.562391 3.225334 39 H 4.678730 7.179792 3.365265 7.308238 4.239175 40 H 4.578298 8.487908 2.155553 9.943329 5.812658 41 H 5.648267 9.350620 2.135559 9.735986 5.304310 42 H 1.077201 6.800827 4.889283 8.190640 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493810 5.744410 8.685457 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531890 46 H 7.442431 4.017648 8.758579 2.137561 7.220060 47 H 10.805597 5.067549 13.111051 3.397111 10.958418 48 H 9.558889 5.880371 11.036019 3.397147 9.038905 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916057 6.773061 6.146187 6.979730 34 H 6.899062 6.377883 8.126459 7.687804 8.479614 35 H 6.150590 4.565745 7.074609 5.743880 6.905389 36 H 7.639323 6.260885 8.677016 7.486558 8.615074 37 H 6.509505 5.482705 7.585329 6.720870 7.682262 38 H 6.873407 5.226640 7.725620 6.299147 7.480121 39 H 8.690663 6.897228 9.565420 7.963970 9.247129 40 H 11.112745 10.183000 12.338481 11.505091 12.523715 41 H 11.112524 9.370713 12.031882 10.437432 11.729576 42 H 9.166605 8.548618 10.314502 9.767922 10.593187 43 H 2.920527 4.305738 4.253357 5.305676 5.289062 44 H 9.803740 8.399821 10.562406 9.268869 10.321117 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294475 3.328525 0.000000 34 H 9.846667 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215751 4.674945 0.000000 36 H 9.883087 2.508916 4.709123 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825138 1.768737 38 H 8.647601 4.021465 2.527252 3.475706 3.438399 39 H 10.390678 4.256086 4.486578 4.652260 3.442165 40 H 13.875091 4.513952 6.118342 4.702632 6.487316 41 H 12.865169 5.744481 6.555639 6.209519 5.500866 42 H 11.887850 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141620 5.891204 44 H 11.334410 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867569 6.891172 6.631552 46 H 4.589354 5.530701 4.446648 5.899240 3.688203 47 H 2.664816 8.941155 7.651601 8.952887 8.098483 48 H 2.666825 8.004643 6.646430 8.236666 5.947153 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023016 4.583694 2.405781 0.000000 40 H 5.021524 6.209494 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339765 4.212589 43 H 6.831470 5.670340 6.556944 8.231802 9.323962 44 H 7.098664 8.263757 3.744278 4.600373 6.581959 45 H 7.972314 6.748453 7.384611 9.197652 11.157183 46 H 5.406827 4.840963 4.341422 5.882838 9.420595 47 H 9.670491 8.509716 8.744783 10.619191 13.242987 48 H 7.709247 7.107687 6.403294 7.938109 11.838664 41 42 43 44 45 41 H 0.000000 42 H 6.130515 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505679 4.152652 9.280192 0.000000 45 H 11.556806 9.167436 2.264006 10.224148 0.000000 46 H 8.351952 8.005083 4.767169 7.662352 4.279379 47 H 13.080872 11.118342 4.706557 11.477677 2.452030 48 H 10.373805 10.204471 6.322579 9.286209 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331951371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933591821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1525 429. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003404 -0.000002029 2 9 0.000000114 -0.000003736 -0.000001443 3 9 0.000000448 -0.000000407 -0.000001876 4 8 -0.000000029 0.000001469 0.000000485 5 7 -0.000000692 -0.000001893 0.000002621 6 7 0.000000337 0.000000219 -0.000001142 7 7 -0.000001086 -0.000000230 0.000003798 8 7 -0.000001353 -0.000002339 0.000004536 9 7 -0.000000126 0.000005551 0.000002190 10 6 0.000000047 -0.000000359 -0.000000296 11 6 0.000000524 -0.000000692 -0.000002103 12 6 -0.000000436 -0.000001936 0.000001149 13 6 0.000000166 -0.000000373 -0.000000766 14 6 0.000000940 0.000001031 -0.000003414 15 6 0.000000312 -0.000001087 -0.000001728 16 6 0.000000226 -0.000002040 -0.000001310 17 6 0.000000208 0.000001289 -0.000000544 18 6 0.000000238 -0.000000567 -0.000000854 19 6 0.000000233 -0.000002116 -0.000001683 20 6 0.000000374 0.000001320 -0.000000908 21 6 -0.000001098 -0.000003178 0.000003273 22 6 0.000000171 -0.000002482 -0.000001366 23 6 0.000000351 -0.000000377 -0.000001583 24 6 0.000000054 0.000000703 -0.000000248 25 6 -0.000001272 -0.000000715 0.000004937 26 6 0.000000050 0.000000075 -0.000000142 27 6 0.000000147 0.000002643 0.000000284 28 6 -0.000000014 0.000001312 0.000000457 29 6 0.000000074 0.000003888 0.000000927 30 6 -0.000000020 0.000003217 0.000001044 31 6 -0.000000189 0.000004462 0.000001711 32 1 0.000000568 -0.000001983 -0.000002807 33 1 -0.000000549 -0.000001672 0.000001666 34 1 -0.000000387 -0.000003401 0.000000548 35 1 0.000000875 0.000002312 -0.000002757 36 1 0.000001041 0.000001340 -0.000003695 37 1 0.000001266 0.000000748 -0.000004749 38 1 -0.000000342 0.000001465 0.000001787 39 1 0.000000196 0.000002598 -0.000000062 40 1 0.000000285 -0.000003440 -0.000002132 41 1 0.000000393 0.000002617 -0.000000762 42 1 -0.000001014 -0.000004602 0.000002639 43 1 0.000000048 -0.000003442 -0.000001187 44 1 -0.000001495 0.000000334 0.000005978 45 1 0.000000035 -0.000001405 -0.000000528 46 1 0.000000184 0.000003133 0.000000175 47 1 -0.000000110 0.000000791 0.000000590 48 1 0.000000051 0.000005361 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001941 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 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.73D-11 DEPred=-2.05D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.76233047D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.141831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597326 2.605478 2 9 0 -3.552194 -0.914081 1.745985 3 9 0 -6.931271 -0.946166 -1.482590 4 8 0 -0.781811 0.289168 -1.229428 5 7 0 -2.155326 1.985559 0.792028 6 7 0 1.555546 -1.055265 0.244781 7 7 0 -1.943816 2.720313 -0.320348 8 7 0 -3.759607 3.467980 0.783471 9 7 0 8.629796 0.828577 -1.738318 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269909 12 6 0 -1.356862 0.807935 1.038787 13 6 0 -2.968061 -0.400398 -0.484619 14 6 0 -0.773307 -2.487953 -0.938976 15 6 0 0.484339 -1.383573 0.891254 16 6 0 -3.928509 -0.752147 0.455808 17 6 0 -3.410410 -0.241552 -1.794937 18 6 0 2.646539 -0.947035 1.074618 19 6 0 -5.262377 -0.941253 0.156313 20 6 0 -4.740098 -0.422366 -2.148879 21 6 0 -3.247930 2.435174 1.424828 22 6 0 2.385732 -1.203364 2.393210 23 6 0 -5.644073 -0.769089 -1.162306 24 6 0 3.940031 -0.573322 0.493291 25 6 0 -2.930778 3.596649 -0.276157 26 6 0 5.115888 -0.571104 1.249848 27 6 0 4.002988 -0.207976 -0.854856 28 6 0 6.321955 -0.210274 0.681421 29 6 0 5.204963 0.153681 -1.433398 30 6 0 6.373605 0.155439 -0.667375 31 6 0 7.618519 0.527039 -1.258893 32 1 0 -1.530339 -1.997879 1.019781 33 1 0 -0.309785 1.097454 1.110586 34 1 0 -1.677500 0.381432 1.984435 35 1 0 -0.088052 -2.064646 -1.668709 36 1 0 -1.750477 -2.615727 -1.401886 37 1 0 -0.402014 -3.464959 -0.634793 38 1 0 -1.000100 1.231859 -1.316844 39 1 0 -2.680049 0.024165 -2.544450 40 1 0 -5.973704 -1.208752 0.922028 41 1 0 -5.077581 -0.298350 -3.166827 42 1 0 -3.619609 1.987755 2.331488 43 1 0 3.059519 -1.180704 3.232076 44 1 0 -3.047996 4.353595 -1.033118 45 1 0 5.093744 -0.861474 2.290912 46 1 0 3.092476 -0.211826 -1.435475 47 1 0 7.227145 -0.212521 1.271150 48 1 0 5.247031 0.436385 -2.475354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946630 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661511 3.073114 4.828733 7 N 5.862490 4.479446 6.298301 2.843792 1.349808 8 N 7.011576 4.491315 5.888902 4.798320 2.184344 9 N 9.333277 12.789766 15.664033 9.440778 11.138228 10 C 3.794068 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550787 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952959 4.172326 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235071 9.913313 4.311660 5.633638 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788286 3.378346 5.783903 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038302 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055692 5.099749 6.617439 25 C 6.978955 4.982158 6.172243 4.057859 2.082776 26 C 4.700953 8.689041 12.358841 6.455210 7.721184 27 C 4.959417 8.021455 10.977113 4.825118 6.741562 28 C 6.071266 9.956278 13.448884 7.373214 8.757752 29 C 6.274978 9.377441 12.186069 5.991780 7.904566 30 C 6.752637 10.270817 13.375270 7.178702 8.844313 31 C 8.176438 11.657228 14.625894 8.403749 10.092652 32 H 2.792564 2.406219 6.044669 3.293906 4.038596 33 H 3.253355 3.868233 7.398988 2.520278 2.072735 34 H 3.180027 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936518 2.492932 5.170398 36 H 4.823347 4.006355 5.443765 3.066997 5.113609 37 H 3.908463 4.700928 7.049417 3.819856 5.900684 38 H 5.137428 4.527601 6.320606 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925845 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961083 5.841420 4.859878 2.124633 43 H 2.445003 6.781911 11.049841 6.068061 6.570667 44 H 7.934114 5.977127 6.585538 4.657650 3.120195 45 H 4.433386 8.663253 12.603471 6.945424 7.931032 46 H 4.880079 7.400439 10.050721 3.911975 6.109804 47 H 6.772713 10.812576 14.442370 8.405234 9.648413 48 H 7.094057 9.852402 12.296669 6.157998 8.238363 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834693 12.916005 0.000000 10 C 3.194209 2.957283 4.400519 10.307647 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547405 2.418460 3.593634 10.365620 1.543370 13 C 4.628595 3.288602 4.147160 11.729980 1.526363 14 C 2.979502 5.373903 6.881711 10.002834 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496477 4.074237 4.236196 12.846163 2.558862 17 C 5.429852 3.619110 4.531087 12.087802 2.539147 18 C 1.374995 6.038769 7.785617 6.845785 4.380056 19 C 6.819450 4.964587 4.700317 14.132035 3.846636 20 C 6.765006 4.586846 4.969389 13.434563 3.828263 21 C 6.053846 2.197193 1.319030 12.396250 3.519278 22 C 2.308005 6.442330 7.885296 7.758006 4.737198 23 C 7.341410 5.155262 5.028917 14.374549 4.311337 24 C 2.445362 6.791884 8.700617 5.379526 5.486826 25 C 6.483732 1.320611 1.351415 11.976937 4.057462 26 C 3.731033 7.945965 9.762485 4.820352 6.766370 27 C 2.813730 6.650192 8.743835 4.823101 5.550226 28 C 4.860383 8.826939 10.732095 3.501497 7.862266 29 C 4.194769 7.676687 9.811350 3.503990 6.839510 30 C 5.050894 8.710827 10.759176 2.586587 7.899097 31 C 6.443941 9.855433 11.928208 1.159075 9.216242 32 H 3.318408 4.922220 5.907715 10.900657 2.133958 33 H 2.977125 2.711328 4.198532 9.386408 2.147920 34 H 3.942471 3.294437 3.912066 10.968098 2.193712 35 H 2.716930 5.306390 7.078379 9.185666 2.804510 36 H 4.009531 5.447975 6.769333 10.941960 2.747256 37 H 3.226813 6.382290 7.832658 10.061104 3.485011 38 H 3.768413 2.024623 4.126310 9.647548 1.926691 39 H 5.185098 3.571819 4.909212 11.367037 2.702149 40 H 7.561205 5.763770 5.176219 14.983002 4.705574 41 H 7.497357 5.199545 5.614904 13.827610 4.698394 42 H 6.355827 3.221359 2.146397 12.959743 3.911462 43 H 3.346880 7.271246 8.608508 7.731107 5.745605 44 H 7.216744 2.096394 2.142592 12.218588 4.891955 45 H 4.091827 8.317158 9.969873 5.620911 7.052498 46 H 2.428334 5.933396 8.087999 5.642346 4.775003 47 H 5.825005 9.759144 11.597095 3.479686 8.836931 48 H 4.821952 7.846570 10.046394 3.484270 7.171940 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480135 0.000000 16 C 3.170364 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852672 4.257269 2.213436 19 C 4.438556 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501137 6.979108 5.285145 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144775 6.621389 8.269689 6.568705 4.715925 27 C 5.179959 5.774596 6.983526 5.293238 4.100222 28 C 7.328223 7.754269 9.364838 7.626025 5.958055 29 C 6.537152 7.042535 8.246546 6.554571 5.481920 30 C 7.501972 7.943354 9.359973 7.624936 6.283418 31 C 8.873259 9.269073 10.655296 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703446 3.899321 2.122760 3.538919 4.878436 40 H 5.158420 5.039433 3.415549 5.669551 6.460481 41 H 5.578552 5.723182 3.413903 5.318313 6.969984 42 H 4.941078 2.860607 3.749433 6.231319 5.502955 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437027 4.441220 4.786198 7.210399 7.006832 45 H 6.334588 6.779754 8.538669 6.892017 4.845435 46 H 4.519083 5.192157 6.137573 4.513485 3.686332 47 H 8.268456 8.647572 10.346992 8.606363 6.854277 48 H 6.995147 7.489903 8.494173 6.867073 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400177 4.190244 6.804906 4.131269 4.812845 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705520 1.466535 9.215923 9.074607 25 C 4.521423 4.155541 7.319572 5.120150 4.788863 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057457 7.472841 2.471646 9.349179 8.840929 28 C 10.267255 10.042523 3.769098 11.619243 11.420359 29 C 9.370695 8.632009 3.747967 10.643837 9.987391 30 C 10.402827 9.856772 4.259227 11.716539 11.226893 31 C 11.743525 11.068666 5.686718 13.041326 12.426941 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947667 4.204134 4.614098 4.235903 5.206716 35 H 4.580975 3.791790 4.031487 5.600567 4.956731 36 H 3.415813 2.923453 5.315201 4.191096 3.782416 37 H 4.580930 4.559247 4.307634 5.533359 5.510789 38 H 3.956533 2.865155 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334765 4.694780 7.032591 4.001145 5.209402 43 H 7.531524 8.246991 2.209022 8.875338 9.505987 44 H 5.390808 4.671947 8.060209 5.861198 5.188249 45 H 9.207638 9.455110 2.734136 10.574125 10.798565 46 H 7.291305 6.512882 2.653293 8.536359 7.867814 47 H 11.198419 11.070651 4.643283 12.560337 12.448114 48 H 9.705403 8.710560 4.612886 10.921136 10.029296 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764668 8.792499 0.000000 24 C 7.847649 2.534264 9.728019 0.000000 25 C 2.083976 7.644012 5.216023 8.073954 0.000000 26 C 8.889420 3.026679 11.028801 1.398222 9.189543 27 C 8.047299 3.762479 9.668255 1.398191 7.930144 28 C 9.956593 4.405712 12.120125 2.416766 10.051005 29 C 9.210107 4.942931 10.891583 2.416757 8.909743 30 C 10.106851 5.207366 12.063345 2.792941 9.928068 31 C 11.354429 6.611673 13.326126 4.220453 11.030683 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243600 3.768912 6.091359 4.607980 3.877968 34 H 2.645235 4.380471 5.192242 5.889967 4.125361 35 H 6.308976 4.833280 5.727502 4.808715 6.486182 36 H 5.978651 5.788415 4.315965 6.336008 6.422927 37 H 6.866793 4.696291 5.918206 5.337368 7.509299 38 H 3.743991 5.581995 5.059067 5.562388 3.225334 39 H 4.678741 7.179794 3.365265 7.308236 4.239182 40 H 4.578301 8.487907 2.155553 9.943325 5.812651 41 H 5.648281 9.350620 2.135559 9.735984 5.304315 42 H 1.077201 6.800821 4.889299 8.190619 3.140515 43 H 7.491638 1.076197 9.758716 2.940265 8.427008 44 H 3.124390 8.493817 5.744406 8.685445 1.076893 45 H 9.011188 2.731425 11.279803 2.155349 9.531929 46 H 7.442358 4.017645 8.758564 2.137561 7.219979 47 H 10.805605 5.067550 13.111053 3.397110 10.958437 48 H 9.558815 5.880368 11.036005 3.397147 9.038822 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678152 4.916007 6.773058 6.146138 6.979702 34 H 6.899063 6.377846 8.126453 7.687766 8.479591 35 H 6.150580 4.565763 7.074602 5.743897 6.905394 36 H 7.639316 6.260900 8.677012 7.486572 8.615079 37 H 6.509495 5.482738 7.585325 6.720902 7.682276 38 H 6.873419 5.226610 7.725626 6.299116 7.480108 39 H 8.690666 6.897217 9.565421 7.963958 9.247124 40 H 11.112745 10.182988 12.338479 11.505079 12.523708 41 H 11.112526 9.370705 12.031882 10.437424 11.729572 42 H 9.166604 8.548568 10.314492 9.767869 10.593153 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803755 8.399768 10.562412 9.268810 10.321088 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294445 3.328526 0.000000 34 H 9.846641 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215747 4.674944 0.000000 36 H 9.883093 2.508917 4.709121 4.522771 1.771593 37 H 8.980786 2.482550 4.885742 4.825137 1.768737 38 H 8.647585 4.021465 2.527255 3.475707 3.438399 39 H 10.390671 4.256082 4.486579 4.652262 3.442165 40 H 13.875082 4.513952 6.118343 4.702633 6.487323 41 H 12.865164 5.744476 6.555640 6.209522 5.500869 42 H 11.887811 4.687313 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587258 5.141617 5.891202 44 H 11.334375 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867597 6.891189 6.631533 46 H 4.589354 5.530704 4.446574 5.899187 3.688238 47 H 2.664815 8.941153 7.651609 8.952890 8.098472 48 H 2.666825 8.004646 6.646366 8.236617 5.947179 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023010 4.583690 2.405779 0.000000 40 H 5.021533 6.209499 5.975438 4.938088 0.000000 41 H 4.422089 6.188661 4.731790 2.497905 4.283760 42 H 6.214804 6.991697 4.554507 5.339778 4.212600 43 H 6.831468 5.670337 6.556954 8.231805 9.323960 44 H 7.098662 8.263756 3.744278 4.600378 6.581950 45 H 7.972297 6.748425 7.384638 9.197659 11.157188 46 H 5.406853 4.841015 4.341368 5.882819 9.420578 47 H 9.670481 8.509703 8.744798 10.619195 13.242989 48 H 7.709270 7.107733 6.403247 7.938091 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130533 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505681 4.152652 9.280199 0.000000 45 H 11.556811 9.167457 2.264015 10.224190 0.000000 46 H 8.351940 8.005014 4.767164 7.662269 4.279378 47 H 13.080875 11.118345 4.706560 11.477700 2.452031 48 H 10.373793 10.204400 6.322574 9.286122 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336758238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938398699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3021 1873. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000003279 -0.000001903 2 9 0.000000099 -0.000003703 -0.000001599 3 9 0.000000377 -0.000000410 -0.000001943 4 8 -0.000000041 0.000001419 0.000000462 5 7 -0.000001106 -0.000001940 0.000003074 6 7 0.000000154 0.000000220 -0.000001122 7 7 -0.000000755 -0.000000200 0.000003810 8 7 -0.000001248 -0.000002512 0.000004873 9 7 -0.000000186 0.000005483 0.000002204 10 6 0.000000039 -0.000000388 -0.000000197 11 6 0.000000460 -0.000000717 -0.000002102 12 6 -0.000000491 -0.000001999 0.000001103 13 6 0.000000055 -0.000000455 -0.000000514 14 6 0.000000941 0.000001059 -0.000003397 15 6 0.000000562 -0.000001120 -0.000001925 16 6 0.000000229 -0.000002035 -0.000001353 17 6 0.000000287 0.000001322 -0.000000504 18 6 0.000000150 -0.000000481 -0.000000966 19 6 0.000000266 -0.000002096 -0.000001819 20 6 0.000000262 0.000001316 -0.000001004 21 6 -0.000000970 -0.000003242 0.000003014 22 6 0.000000071 -0.000002666 -0.000001194 23 6 0.000000460 -0.000000430 -0.000001188 24 6 0.000000128 0.000000744 -0.000000302 25 6 -0.000001521 -0.000000616 0.000004708 26 6 0.000000173 0.000000129 -0.000000109 27 6 0.000000151 0.000002622 0.000000205 28 6 -0.000000069 0.000001373 0.000000317 29 6 0.000000273 0.000003843 0.000001010 30 6 0.000000047 0.000003215 0.000000973 31 6 -0.000000319 0.000004495 0.000001798 32 1 0.000000591 -0.000001975 -0.000002805 33 1 -0.000000533 -0.000001672 0.000001655 34 1 -0.000000350 -0.000003351 0.000000493 35 1 0.000000869 0.000002308 -0.000002751 36 1 0.000001036 0.000001340 -0.000003700 37 1 0.000001264 0.000000750 -0.000004758 38 1 -0.000000293 0.000001525 0.000001777 39 1 0.000000247 0.000002629 -0.000000139 40 1 0.000000368 -0.000003432 -0.000002175 41 1 0.000000375 0.000002641 -0.000000824 42 1 -0.000000940 -0.000004540 0.000002435 43 1 0.000000080 -0.000003455 -0.000001165 44 1 -0.000001506 0.000000417 0.000005927 45 1 0.000000018 -0.000001351 -0.000000494 46 1 0.000000169 0.000003089 0.000000167 47 1 -0.000000144 0.000000827 0.000000614 48 1 0.000000029 0.000005300 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000069 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.41D-11 DEPred=-7.14D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.09614480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23260 0.76740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 -0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 -0.00000 1.88577 A21 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 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A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 -0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 -0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 -0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00000 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-0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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=-3.140788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597315 2.605476 2 9 0 -3.552196 -0.914095 1.745981 3 9 0 -6.931269 -0.946168 -1.482598 4 8 0 -0.781812 0.289180 -1.229421 5 7 0 -2.155335 1.985558 0.792040 6 7 0 1.555548 -1.055262 0.244778 7 7 0 -1.943820 2.720321 -0.320329 8 7 0 -3.759621 3.467972 0.783482 9 7 0 8.629806 0.828550 -1.738325 10 6 0 -1.498921 -0.196719 -0.124168 11 6 0 -0.868843 -1.561529 0.269906 12 6 0 -1.356869 0.807935 1.038795 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487943 -0.938983 15 6 0 0.484341 -1.383568 0.891251 16 6 0 -3.928509 -0.752154 0.455804 17 6 0 -3.410410 -0.241541 -1.794936 18 6 0 2.646541 -0.947030 1.074616 19 6 0 -5.262376 -0.941262 0.156306 20 6 0 -4.740097 -0.422356 -2.148882 21 6 0 -3.247945 2.435164 1.424835 22 6 0 2.385732 -1.203356 2.393208 23 6 0 -5.644071 -0.769090 -1.162312 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930787 3.596652 -0.276139 26 6 0 5.115886 -0.571071 1.249854 27 6 0 4.002999 -0.208014 -0.854869 28 6 0 6.321954 -0.210248 0.681427 29 6 0 5.204976 0.153636 -1.433412 30 6 0 6.373612 0.155425 -0.667380 31 6 0 7.618528 0.527019 -1.258899 32 1 0 -1.530336 -1.997880 1.019776 33 1 0 -0.309793 1.097456 1.110599 34 1 0 -1.677508 0.381426 1.984440 35 1 0 -0.088052 -2.064631 -1.668715 36 1 0 -1.750474 -2.615718 -1.401892 37 1 0 -0.402008 -3.464949 -0.634805 38 1 0 -1.000099 1.231872 -1.316831 39 1 0 -2.680048 0.024183 -2.544447 40 1 0 -5.973703 -1.208769 0.922019 41 1 0 -5.077579 -0.298335 -3.166829 42 1 0 -3.619628 1.987737 2.331490 43 1 0 3.059520 -1.180697 3.232074 44 1 0 -3.048003 4.353603 -1.033096 45 1 0 5.093735 -0.861408 2.290928 46 1 0 3.092492 -0.211888 -1.435495 47 1 0 7.227138 -0.212469 1.271163 48 1 0 5.247049 0.436310 -2.475376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946622 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828741 7 N 5.862479 4.479452 6.298306 2.843793 1.349808 8 N 7.011569 4.491319 5.888897 4.798317 2.184344 9 N 9.333277 12.789776 15.664038 9.440787 11.138253 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550780 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172322 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913314 4.311659 5.633644 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788280 3.378348 5.783896 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603872 11.055694 5.099751 6.617450 25 C 6.978945 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455205 7.721178 27 C 4.959419 8.021468 10.977119 4.825133 6.741599 28 C 6.071266 9.956280 13.448884 7.373212 8.757752 29 C 6.274979 9.377454 12.186075 5.991795 7.904603 30 C 6.752638 10.270825 13.375274 7.178709 8.844333 31 C 8.176438 11.657237 14.625898 8.403758 10.092675 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253344 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377387 4.998417 6.936514 2.492931 5.170397 36 H 4.823349 4.006348 5.443762 3.066999 5.113608 37 H 3.908470 4.700923 7.049415 3.819856 5.900684 38 H 5.137418 4.527603 6.320610 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905696 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645763 2.961080 5.841407 4.859875 2.124633 43 H 2.445002 6.781912 11.049842 6.068056 6.570666 44 H 7.934104 5.977133 6.585543 4.657650 3.120195 45 H 4.433386 8.663248 12.603468 6.945413 7.931009 46 H 4.880081 7.400457 10.050730 3.912003 6.109859 47 H 6.772712 10.812575 14.442369 8.405228 9.648403 48 H 7.094059 9.852419 12.296678 6.158021 8.238415 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000063 2.252669 0.000000 9 N 7.584627 10.834716 12.916035 0.000000 10 C 3.194213 2.957285 4.400518 10.307656 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547413 2.418461 3.593634 10.365640 1.543370 13 C 4.628598 3.288606 4.147158 11.729988 1.526363 14 C 2.979500 5.373905 6.881708 10.002828 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236197 12.846171 2.558862 17 C 5.429854 3.619113 4.531079 12.087808 2.539147 18 C 1.374995 6.038771 7.785623 6.845786 4.380057 19 C 6.819452 4.964593 4.700316 14.132041 3.846636 20 C 6.765007 4.586849 4.969381 13.434568 3.828263 21 C 6.053854 2.197193 1.319030 12.396280 3.519276 22 C 2.308005 6.442325 7.885296 7.758006 4.737196 23 C 7.341411 5.155267 5.028913 14.374554 4.311337 24 C 2.445362 6.791892 8.700630 5.379526 5.486830 25 C 6.483738 1.320611 1.351415 11.976965 4.057462 26 C 3.731035 7.945954 9.762479 4.820352 6.766368 27 C 2.813729 6.650229 8.743875 4.823101 5.550241 28 C 4.860384 8.826934 10.732096 3.501497 7.862267 29 C 4.194768 7.676725 9.811394 3.503990 6.839524 30 C 5.050895 8.710844 10.759200 2.586587 7.899105 31 C 6.443941 9.855454 11.928236 1.159075 9.216251 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977136 2.711326 4.198532 9.386432 2.147920 34 H 3.942480 3.294437 3.912067 10.968118 2.193712 35 H 2.716929 5.306391 7.078375 9.185662 2.804510 36 H 4.009530 5.447978 6.769329 10.941956 2.747256 37 H 3.226807 6.382291 7.832656 10.061091 3.485010 38 H 3.768414 2.024624 4.126308 9.647559 1.926691 39 H 5.185099 3.571818 4.909203 11.367042 2.702149 40 H 7.561206 5.763777 5.176220 14.983009 4.705574 41 H 7.497358 5.199546 5.614894 13.827613 4.698394 42 H 6.355837 3.221359 2.146397 12.959774 3.911458 43 H 3.346880 7.271239 8.608509 7.731108 5.745603 44 H 7.216749 2.096394 2.142592 12.218615 4.891956 45 H 4.091830 8.317129 9.969847 5.620910 7.052489 46 H 2.428332 5.933454 8.088059 5.642346 4.775027 47 H 5.825007 9.759128 11.597085 3.479686 8.836928 48 H 4.821951 7.846626 10.046455 3.484270 7.171960 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792446 2.524494 3.429977 5.995704 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501148 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568711 4.715926 27 C 5.179958 5.774626 6.983537 5.293225 4.100222 28 C 7.328224 7.754272 9.364839 7.626029 5.958056 29 C 6.537152 7.042565 8.246557 6.554558 5.481920 30 C 7.501973 7.943371 9.359979 7.624932 6.283418 31 C 8.873260 9.269091 10.655303 8.922735 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728847 38 H 3.215284 2.419914 2.688819 3.745829 3.730914 39 H 3.703448 3.899319 2.122760 3.538921 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749424 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779737 8.538663 6.892031 4.845437 46 H 4.519082 5.192202 6.137590 4.513461 3.686331 47 H 8.268458 8.647566 10.346989 8.606371 6.854278 48 H 6.995147 7.489943 8.494189 6.867053 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190235 6.804914 4.131265 4.812836 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705522 1.466535 9.215926 9.074608 25 C 4.521427 4.155539 7.319575 5.120154 4.788861 26 C 9.080990 9.059639 2.503940 10.442280 10.426596 27 C 8.057467 7.472850 2.471646 9.349188 8.840935 28 C 10.267256 10.042522 3.769098 11.619244 11.420359 29 C 9.370706 8.632018 3.747967 10.643847 9.987399 30 C 10.402833 9.856777 4.259227 11.716544 11.226896 31 C 11.743532 11.068671 5.686718 13.041332 12.426946 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594597 5.440141 5.706280 34 H 2.947667 4.204132 4.614106 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956728 36 H 3.415807 2.923454 5.315200 4.191090 3.782416 37 H 4.580927 4.559248 4.307632 5.533357 5.510790 38 H 3.956536 2.865157 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694768 7.032601 4.001135 5.209388 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060211 5.861205 5.188251 45 H 9.207633 9.455104 2.734137 10.574121 10.798561 46 H 7.291321 6.512895 2.653293 8.536372 7.867824 47 H 11.198417 11.070648 4.643283 12.560335 12.448111 48 H 9.705418 8.710573 4.612886 10.921149 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764661 8.792500 0.000000 24 C 7.847662 2.534264 9.728021 0.000000 25 C 2.083976 7.644009 5.216025 8.073963 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189533 27 C 8.047337 3.762481 9.668262 1.398191 7.930183 28 C 9.956597 4.405712 12.120125 2.416767 10.051002 29 C 9.210147 4.942932 10.891590 2.416757 8.909785 30 C 10.106875 5.207367 12.063349 2.792942 9.928089 31 C 11.354456 6.611674 13.326130 4.220453 11.030707 32 H 4.771386 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607993 3.877968 34 H 2.645235 4.380473 5.192240 5.889979 4.125361 35 H 6.308972 4.833283 5.727497 4.808714 6.486180 36 H 5.978646 5.788416 4.315962 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337362 7.509299 38 H 3.743989 5.581987 5.059071 5.562389 3.225334 39 H 4.678732 7.179793 3.365265 7.308237 4.239177 40 H 4.578299 8.487908 2.155553 9.943328 5.812657 41 H 5.648270 9.350620 2.135559 9.735985 5.304311 42 H 1.077201 6.800826 4.889286 8.190635 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493812 5.744410 8.685453 1.076893 45 H 9.011167 2.731423 11.279799 2.155349 9.531898 46 H 7.442413 4.017647 8.758575 2.137561 7.220040 47 H 10.805598 5.067549 13.111051 3.397111 10.958421 48 H 9.558870 5.880370 11.036015 3.397147 9.038883 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678148 4.916044 6.773060 6.146174 6.979723 34 H 6.899062 6.377874 8.126457 7.687794 8.479608 35 H 6.150588 4.565749 7.074607 5.743885 6.905390 36 H 7.639322 6.260889 8.677015 7.486561 8.615075 37 H 6.509503 5.482713 7.585329 6.720878 7.682265 38 H 6.873409 5.226632 7.725620 6.299138 7.480116 39 H 8.690663 6.897225 9.565420 7.963966 9.247127 40 H 11.112745 10.182997 12.338480 11.505088 12.523713 41 H 11.112524 9.370711 12.031881 10.437430 11.729574 42 H 9.166604 8.548605 10.314500 9.767909 10.593179 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803742 8.399807 10.562406 9.268853 10.321108 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294467 3.328525 0.000000 34 H 9.846660 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215750 4.674945 0.000000 36 H 9.883089 2.508916 4.709122 4.522769 1.771593 37 H 8.980774 2.482550 4.885743 4.825138 1.768737 38 H 8.647595 4.021465 2.527253 3.475706 3.438399 39 H 10.390676 4.256086 4.486578 4.652261 3.442164 40 H 13.875089 4.513952 6.118342 4.702632 6.487318 41 H 12.865167 5.744480 6.555639 6.209520 5.500866 42 H 11.887840 4.687310 3.638432 2.544113 6.700400 43 H 6.623420 5.160312 4.587255 5.141619 5.891204 44 H 11.334399 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867575 6.891176 6.631548 46 H 4.589354 5.530702 4.446630 5.899227 3.688212 47 H 2.664816 8.941154 7.651602 8.952888 8.098481 48 H 2.666825 8.004644 6.646414 8.236654 5.947160 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021526 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214795 6.991693 4.554504 5.339767 4.212591 43 H 6.831469 5.670339 6.556946 8.231803 9.323961 44 H 7.098664 8.263757 3.744278 4.600375 6.581958 45 H 7.972310 6.748447 7.384617 9.197653 11.157184 46 H 5.406834 4.840976 4.341409 5.882833 9.420591 47 H 9.670489 8.509713 8.744786 10.619191 13.242987 48 H 7.709253 7.107698 6.403282 7.938104 11.838659 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.389269 7.447217 0.000000 44 H 5.505680 4.152652 9.280194 0.000000 45 H 11.556807 9.167441 2.264009 10.224157 0.000000 46 H 8.351948 8.005066 4.767168 7.662331 4.279379 47 H 13.080872 11.118343 4.706557 11.477681 2.452030 48 H 10.373801 10.204453 6.322578 9.286186 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333376190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935016641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1526 425. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000003392 -0.000002015 2 9 0.000000124 -0.000003736 -0.000001427 3 9 0.000000457 -0.000000404 -0.000001875 4 8 -0.000000044 0.000001456 0.000000489 5 7 -0.000000761 -0.000001859 0.000002625 6 7 0.000000294 0.000000216 -0.000001184 7 7 -0.000001040 -0.000000186 0.000003756 8 7 -0.000001385 -0.000002407 0.000004629 9 7 -0.000000136 0.000005539 0.000002191 10 6 0.000000071 -0.000000354 -0.000000291 11 6 0.000000513 -0.000000693 -0.000002124 12 6 -0.000000429 -0.000001980 0.000001153 13 6 0.000000180 -0.000000369 -0.000000763 14 6 0.000000946 0.000001043 -0.000003423 15 6 0.000000338 -0.000001085 -0.000001735 16 6 0.000000214 -0.000002039 -0.000001317 17 6 0.000000183 0.000001291 -0.000000565 18 6 0.000000238 -0.000000555 -0.000000867 19 6 0.000000208 -0.000002116 -0.000001714 20 6 0.000000375 0.000001316 -0.000000892 21 6 -0.000001131 -0.000003161 0.000003307 22 6 0.000000138 -0.000002512 -0.000001290 23 6 0.000000369 -0.000000378 -0.000001563 24 6 0.000000120 0.000000717 -0.000000246 25 6 -0.000001199 -0.000000763 0.000004894 26 6 0.000000025 0.000000069 -0.000000123 27 6 0.000000121 0.000002634 0.000000278 28 6 -0.000000041 0.000001303 0.000000496 29 6 0.000000067 0.000003886 0.000000912 30 6 0.000000017 0.000003235 0.000001002 31 6 -0.000000170 0.000004474 0.000001709 32 1 0.000000565 -0.000001986 -0.000002798 33 1 -0.000000553 -0.000001669 0.000001664 34 1 -0.000000385 -0.000003392 0.000000538 35 1 0.000000866 0.000002306 -0.000002746 36 1 0.000001043 0.000001339 -0.000003693 37 1 0.000001266 0.000000743 -0.000004748 38 1 -0.000000337 0.000001478 0.000001791 39 1 0.000000198 0.000002598 -0.000000061 40 1 0.000000294 -0.000003439 -0.000002133 41 1 0.000000394 0.000002618 -0.000000762 42 1 -0.000001001 -0.000004584 0.000002610 43 1 0.000000047 -0.000003445 -0.000001196 44 1 -0.000001503 0.000000355 0.000005961 45 1 0.000000037 -0.000001400 -0.000000541 46 1 0.000000181 0.000003131 0.000000175 47 1 -0.000000095 0.000000791 0.000000600 48 1 0.000000049 0.000005361 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.86D-11 DEPred=-3.14D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.13574431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81134 0.18866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -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 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.522924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597318 2.605476 2 9 0 -3.552195 -0.914092 1.745982 3 9 0 -6.931269 -0.946167 -1.482596 4 8 0 -0.781812 0.289177 -1.229422 5 7 0 -2.155333 1.985558 0.792038 6 7 0 1.555548 -1.055263 0.244779 7 7 0 -1.943818 2.720319 -0.320333 8 7 0 -3.759619 3.467973 0.783479 9 7 0 8.629804 0.828556 -1.738323 10 6 0 -1.498920 -0.196720 -0.124168 11 6 0 -0.868844 -1.561530 0.269907 12 6 0 -1.356867 0.807935 1.038794 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773305 -2.487946 -0.938982 15 6 0 0.484340 -1.383570 0.891252 16 6 0 -3.928509 -0.752153 0.455805 17 6 0 -3.410410 -0.241543 -1.794936 18 6 0 2.646541 -0.947032 1.074617 19 6 0 -5.262377 -0.941260 0.156308 20 6 0 -4.740097 -0.422358 -2.148881 21 6 0 -3.247942 2.435165 1.424833 22 6 0 2.385732 -1.203358 2.393209 23 6 0 -5.644071 -0.769090 -1.162311 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930785 3.596651 -0.276143 26 6 0 5.115886 -0.571078 1.249853 27 6 0 4.002997 -0.208007 -0.854866 28 6 0 6.321954 -0.210253 0.681426 29 6 0 5.204973 0.153645 -1.433409 30 6 0 6.373610 0.155429 -0.667379 31 6 0 7.618526 0.527024 -1.258897 32 1 0 -1.530337 -1.997880 1.019777 33 1 0 -0.309791 1.097456 1.110596 34 1 0 -1.677506 0.381428 1.984439 35 1 0 -0.088052 -2.064634 -1.668714 36 1 0 -1.750475 -2.615720 -1.401890 37 1 0 -0.402010 -3.464951 -0.634803 38 1 0 -1.000099 1.231870 -1.316833 39 1 0 -2.680048 0.024180 -2.544447 40 1 0 -5.973703 -1.208765 0.922021 41 1 0 -5.077579 -0.298337 -3.166828 42 1 0 -3.619625 1.987740 2.331488 43 1 0 3.059520 -1.180700 3.232075 44 1 0 -3.048001 4.353601 -1.033101 45 1 0 5.093737 -0.861422 2.290925 46 1 0 3.092489 -0.211875 -1.435491 47 1 0 7.227139 -0.212479 1.271161 48 1 0 5.247045 0.436325 -2.475371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946624 3.356963 6.048019 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073115 4.828739 7 N 5.862482 4.479451 6.298305 2.843792 1.349808 8 N 7.011571 4.491317 5.888896 4.798318 2.184344 9 N 9.333277 12.789773 15.664036 9.440784 11.138247 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235074 9.913314 4.311659 5.633642 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788281 3.378347 5.783896 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038298 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055693 5.099750 6.617447 25 C 6.978947 4.982162 6.172244 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455206 7.721179 27 C 4.959418 8.021465 10.977117 4.825130 6.741591 28 C 6.071266 9.956279 13.448884 7.373212 8.757752 29 C 6.274979 9.377451 12.186074 5.991792 7.904595 30 C 6.752637 10.270823 13.375273 7.178708 8.844329 31 C 8.176438 11.657235 14.625897 8.403755 10.092669 32 H 2.792564 2.406217 6.044671 3.293906 4.038596 33 H 3.253347 3.868233 7.398988 2.520279 2.072735 34 H 3.180023 2.291221 6.433108 3.337617 2.055085 35 H 4.377387 4.998418 6.936514 2.492931 5.170397 36 H 4.823349 4.006349 5.443762 3.066999 5.113608 37 H 3.908469 4.700924 7.049416 3.819856 5.900684 38 H 5.137419 4.527602 6.320610 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905696 40 H 6.925844 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586984 4.748930 5.424788 42 H 5.645764 2.961080 5.841407 4.859875 2.124633 43 H 2.445002 6.781912 11.049842 6.068057 6.570667 44 H 7.934106 5.977132 6.585542 4.657650 3.120195 45 H 4.433386 8.663249 12.603469 6.945415 7.931013 46 H 4.880081 7.400453 10.050728 3.911997 6.109847 47 H 6.772713 10.812575 14.442369 8.405229 9.648405 48 H 7.094058 9.852415 12.296676 6.158016 8.238403 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834710 12.916028 0.000000 10 C 3.194212 2.957285 4.400518 10.307654 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547411 2.418461 3.593634 10.365636 1.543370 13 C 4.628597 3.288606 4.147157 11.729986 1.526363 14 C 2.979501 5.373905 6.881708 10.002829 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524482 16 C 5.496479 4.074242 4.236196 12.846169 2.558862 17 C 5.429854 3.619112 4.531080 12.087806 2.539147 18 C 1.374995 6.038770 7.785622 6.845785 4.380057 19 C 6.819451 4.964592 4.700315 14.132040 3.846636 20 C 6.765007 4.586849 4.969381 13.434567 3.828263 21 C 6.053852 2.197193 1.319030 12.396273 3.519276 22 C 2.308005 6.442326 7.885297 7.758006 4.737197 23 C 7.341410 5.155266 5.028912 14.374553 4.311337 24 C 2.445362 6.791889 8.700627 5.379526 5.486829 25 C 6.483737 1.320611 1.351415 11.976958 4.057462 26 C 3.731035 7.945955 9.762480 4.820352 6.766368 27 C 2.813729 6.650220 8.743867 4.823101 5.550238 28 C 4.860384 8.826934 10.732095 3.501497 7.862267 29 C 4.194768 7.676716 9.811385 3.503989 6.839521 30 C 5.050895 8.710840 10.759195 2.586587 7.899103 31 C 6.443941 9.855449 11.928229 1.159075 9.216248 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977134 2.711326 4.198532 9.386426 2.147920 34 H 3.942478 3.294437 3.912066 10.968114 2.193712 35 H 2.716929 5.306390 7.078375 9.185663 2.804510 36 H 4.009530 5.447978 6.769329 10.941957 2.747256 37 H 3.226809 6.382291 7.832656 10.061094 3.485010 38 H 3.768413 2.024624 4.126308 9.647556 1.926691 39 H 5.185099 3.571819 4.909204 11.367040 2.702149 40 H 7.561206 5.763776 5.176219 14.983007 4.705574 41 H 7.497358 5.199546 5.614895 13.827612 4.698394 42 H 6.355835 3.221359 2.146397 12.959768 3.911458 43 H 3.346880 7.271241 8.608509 7.731108 5.745603 44 H 7.216748 2.096394 2.142592 12.218609 4.891956 45 H 4.091830 8.317134 9.969852 5.620910 7.052491 46 H 2.428332 5.933442 8.088046 5.642345 4.775022 47 H 5.825006 9.759130 11.597087 3.479686 8.836929 48 H 4.821951 7.846613 10.046442 3.484270 7.171956 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704769 4.808444 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366319 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501146 6.979110 5.285143 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144777 6.621387 8.269688 6.568710 4.715926 27 C 5.179958 5.774619 6.983534 5.293228 4.100222 28 C 7.328224 7.754271 9.364838 7.626028 5.958056 29 C 6.537152 7.042559 8.246554 6.554561 5.481920 30 C 7.501972 7.943367 9.359977 7.624933 6.283418 31 C 8.873260 9.269087 10.655301 8.922736 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714524 1.085801 2.893619 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669547 6.460482 41 H 5.578554 5.723180 3.413902 5.318313 6.969985 42 H 4.941076 2.860607 3.749425 6.231314 5.502958 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334590 6.779740 8.538664 6.892029 4.845437 46 H 4.519082 5.192193 6.137586 4.513466 3.686331 47 H 8.268457 8.647567 10.346990 8.606369 6.854278 48 H 6.995147 7.489934 8.494185 6.867057 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190236 6.804913 4.131265 4.812837 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705522 1.466535 9.215925 9.074608 25 C 4.521426 4.155539 7.319574 5.120153 4.788861 26 C 9.080990 9.059639 2.503940 10.442280 10.426596 27 C 8.057465 7.472848 2.471646 9.349186 8.840934 28 C 10.267256 10.042522 3.769098 11.619244 11.420359 29 C 9.370704 8.632016 3.747967 10.643844 9.987397 30 C 10.402832 9.856775 4.259227 11.716543 11.226895 31 C 11.743530 11.068670 5.686718 13.041331 12.426944 32 H 2.760639 3.813398 4.307388 3.973682 4.777575 33 H 4.116421 4.455208 3.594596 5.440141 5.706280 34 H 2.947667 4.204132 4.614105 4.235902 5.206714 35 H 4.580971 3.791788 4.031488 5.600563 4.956728 36 H 3.415808 2.923454 5.315201 4.191092 3.782416 37 H 4.580928 4.559248 4.307632 5.533357 5.510790 38 H 3.956536 2.865157 4.874897 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694769 7.032599 4.001135 5.209389 43 H 7.531525 8.246990 2.209022 8.875339 9.505987 44 H 5.390812 4.671947 8.060210 5.861203 5.188250 45 H 9.207634 9.455106 2.734137 10.574122 10.798562 46 H 7.291317 6.512892 2.653293 8.536369 7.867822 47 H 11.198417 11.070648 4.643283 12.560336 12.448111 48 H 9.705414 8.710570 4.612886 10.921146 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764661 8.792500 0.000000 24 C 7.847660 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216024 8.073961 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189534 27 C 8.047329 3.762480 9.668261 1.398191 7.930175 28 C 9.956596 4.405712 12.120124 2.416766 10.051002 29 C 9.210139 4.942932 10.891588 2.416757 8.909776 30 C 10.106870 5.207367 12.063348 2.792942 9.928084 31 C 11.354450 6.611674 13.326129 4.220453 11.030701 32 H 4.771386 4.225301 4.816040 5.677279 5.910959 33 H 3.243601 3.768910 6.091358 4.607990 3.877968 34 H 2.645235 4.380473 5.192241 5.889977 4.125361 35 H 6.308972 4.833282 5.727498 4.808715 6.486180 36 H 5.978646 5.788415 4.315962 6.336007 6.422927 37 H 6.866790 4.696292 5.918204 5.337364 7.509299 38 H 3.743989 5.581989 5.059070 5.562388 3.225333 39 H 4.678733 7.179793 3.365265 7.308237 4.239177 40 H 4.578299 8.487908 2.155553 9.943327 5.812656 41 H 5.648271 9.350620 2.135559 9.735985 5.304312 42 H 1.077201 6.800826 4.889286 8.190632 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493813 5.744409 8.685451 1.076893 45 H 9.011171 2.731423 11.279800 2.155349 9.531904 46 H 7.442402 4.017647 8.758572 2.137561 7.220027 47 H 10.805599 5.067549 13.111051 3.397110 10.958424 48 H 9.558858 5.880370 11.036013 3.397147 9.038870 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678148 4.916036 6.773059 6.146166 6.979718 34 H 6.899062 6.377868 8.126456 7.687788 8.479604 35 H 6.150587 4.565752 7.074607 5.743888 6.905391 36 H 7.639321 6.260891 8.677015 7.486564 8.615076 37 H 6.509501 5.482718 7.585328 6.720883 7.682268 38 H 6.873410 5.226626 7.725620 6.299133 7.480114 39 H 8.690664 6.897223 9.565420 7.963964 9.247126 40 H 11.112745 10.182995 12.338480 11.505086 12.523712 41 H 11.112524 9.370709 12.031881 10.437428 11.729573 42 H 9.166604 8.548598 10.314498 9.767901 10.593174 43 H 2.920528 4.305736 4.253358 5.305675 5.289062 44 H 9.803744 8.399798 10.562406 9.268843 10.321103 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294462 3.328525 0.000000 34 H 9.846656 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215750 4.674945 0.000000 36 H 9.883090 2.508916 4.709122 4.522770 1.771593 37 H 8.980777 2.482550 4.885743 4.825137 1.768737 38 H 8.647592 4.021465 2.527253 3.475706 3.438399 39 H 10.390674 4.256085 4.486578 4.652261 3.442164 40 H 13.875087 4.513952 6.118342 4.702632 6.487319 41 H 12.865166 5.744479 6.555639 6.209520 5.500867 42 H 11.887834 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587256 5.141619 5.891203 44 H 11.334393 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867579 6.891178 6.631545 46 H 4.589354 5.530702 4.446618 5.899219 3.688217 47 H 2.664816 8.941154 7.651603 8.952888 8.098479 48 H 2.666825 8.004644 6.646404 8.236646 5.947164 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023014 4.583692 2.405781 0.000000 40 H 5.021527 6.209496 5.975441 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283760 42 H 6.214795 6.991693 4.554504 5.339768 4.212591 43 H 6.831469 5.670338 6.556947 8.231803 9.323961 44 H 7.098663 8.263757 3.744278 4.600375 6.581956 45 H 7.972307 6.748443 7.384620 9.197654 11.157185 46 H 5.406838 4.840984 4.341400 5.882830 9.420588 47 H 9.670488 8.509711 8.744787 10.619192 13.242987 48 H 7.709257 7.107705 6.403273 7.938101 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.389269 7.447217 0.000000 44 H 5.505680 4.152652 9.280195 0.000000 45 H 11.556808 9.167445 2.264010 10.224163 0.000000 46 H 8.351947 8.005055 4.767167 7.662317 4.279379 47 H 13.080872 11.118343 4.706558 11.477684 2.452030 48 H 10.373799 10.204442 6.322577 9.286172 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334541316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936181754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2381 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003384 -0.000002052 2 9 0.000000147 -0.000003773 -0.000001286 3 9 0.000000474 -0.000000409 -0.000001859 4 8 -0.000000069 0.000001496 0.000000501 5 7 -0.000000502 -0.000001842 0.000002378 6 7 0.000000303 0.000000207 -0.000001200 7 7 -0.000001229 -0.000000043 0.000003806 8 7 -0.000001458 -0.000002242 0.000004511 9 7 -0.000000072 0.000005540 0.000002164 10 6 0.000000105 -0.000000341 -0.000000326 11 6 0.000000557 -0.000000689 -0.000002126 12 6 -0.000000402 -0.000002009 0.000001171 13 6 0.000000242 -0.000000330 -0.000000905 14 6 0.000000941 0.000001042 -0.000003428 15 6 0.000000246 -0.000001097 -0.000001697 16 6 0.000000272 -0.000002022 -0.000001336 17 6 0.000000088 0.000001292 -0.000000620 18 6 0.000000329 -0.000000552 -0.000000764 19 6 0.000000077 -0.000002154 -0.000001705 20 6 0.000000462 0.000001328 -0.000000825 21 6 -0.000001263 -0.000003187 0.000003396 22 6 0.000000137 -0.000002489 -0.000001353 23 6 0.000000382 -0.000000343 -0.000001744 24 6 0.000000089 0.000000712 -0.000000250 25 6 -0.000000996 -0.000000939 0.000004899 26 6 0.000000041 0.000000115 -0.000000133 27 6 0.000000155 0.000002612 0.000000265 28 6 -0.000000039 0.000001358 0.000000409 29 6 0.000000162 0.000003848 0.000000954 30 6 0.000000080 0.000003244 0.000000981 31 6 -0.000000403 0.000004417 0.000001813 32 1 0.000000553 -0.000001994 -0.000002788 33 1 -0.000000562 -0.000001669 0.000001668 34 1 -0.000000404 -0.000003415 0.000000588 35 1 0.000000865 0.000002309 -0.000002747 36 1 0.000001043 0.000001340 -0.000003692 37 1 0.000001266 0.000000745 -0.000004747 38 1 -0.000000331 0.000001441 0.000001811 39 1 0.000000163 0.000002591 -0.000000003 40 1 0.000000271 -0.000003458 -0.000002091 41 1 0.000000400 0.000002616 -0.000000710 42 1 -0.000001054 -0.000004644 0.000002720 43 1 0.000000039 -0.000003442 -0.000001210 44 1 -0.000001515 0.000000336 0.000006007 45 1 0.000000028 -0.000001366 -0.000000530 46 1 0.000000183 0.000003105 0.000000164 47 1 -0.000000132 0.000000818 0.000000600 48 1 0.000000042 0.000005321 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006007 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000062 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.91D-11 DEPred=-1.52D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.14085600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 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2.07512 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04477 A49 2.11439 0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33326 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05599 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 -0.00000 0.00000 -0.00001 -0.00001 -2.24870 D15 -0.17876 -0.00000 0.00000 -0.00002 -0.00002 -0.17877 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00001 -0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01806 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D31 1.24492 -0.00000 0.00000 -0.00001 -0.00001 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00001 -0.00001 -2.98760 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96560 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00001 -0.00001 1.23424 D36 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19045 D37 -2.94357 0.00000 0.00000 -0.00001 -0.00001 -2.94358 D38 -0.89289 -0.00000 0.00000 -0.00001 -0.00001 -0.89290 D39 1.28855 -0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 -0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 -0.00000 -0.00000 -0.85118 D45 -0.83503 -0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91732 D47 1.26298 -0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00001 -0.00001 -3.03221 D49 0.11198 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00001 -0.00001 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00001 -0.00001 -1.94646 D52 -0.92810 -0.00000 0.00000 -0.00001 -0.00001 -0.92811 D53 2.21609 -0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96956 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85592 -0.00000 0.00000 -0.00003 -0.00003 1.85589 D64 -1.27466 -0.00000 0.00000 -0.00002 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-3.14104 D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03078 -0.00000 0.00000 -0.00008 -0.00008 -3.03085 D90 0.11120 -0.00000 0.00000 -0.00008 -0.00008 0.11113 D91 0.11731 -0.00000 0.00000 -0.00008 -0.00008 0.11722 D92 -3.02390 -0.00000 0.00000 -0.00008 -0.00008 -3.02398 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00001 -0.00001 0.01342 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00398 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12856 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13815 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.448421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597282 2.605474 2 9 0 -3.552203 -0.914140 1.745968 3 9 0 -6.931259 -0.946177 -1.482630 4 8 0 -0.781813 0.289215 -1.229397 5 7 0 -2.155362 1.985555 0.792074 6 7 0 1.555555 -1.055254 0.244772 7 7 0 -1.943833 2.720340 -0.320278 8 7 0 -3.759664 3.467953 0.783512 9 7 0 8.629831 0.828472 -1.738350 10 6 0 -1.498925 -0.196705 -0.124156 11 6 0 -0.868837 -1.561515 0.269902 12 6 0 -1.356891 0.807933 1.038822 13 6 0 -2.968062 -0.400389 -0.484619 14 6 0 -0.773295 -2.487915 -0.938999 15 6 0 0.484346 -1.383553 0.891245 16 6 0 -3.928510 -0.752176 0.455792 17 6 0 -3.410405 -0.241509 -1.794935 18 6 0 2.646548 -0.947015 1.074611 19 6 0 -5.262375 -0.941291 0.156283 20 6 0 -4.740088 -0.422329 -2.148890 21 6 0 -3.247990 2.435137 1.424855 22 6 0 2.385736 -1.203329 2.393204 23 6 0 -5.644064 -0.769093 -1.162333 24 6 0 3.940043 -0.573320 0.493279 25 6 0 -2.930810 3.596659 -0.276092 26 6 0 5.115880 -0.570984 1.249869 27 6 0 4.003028 -0.208115 -0.854903 28 6 0 6.321952 -0.210181 0.681437 29 6 0 5.205009 0.153515 -1.433451 30 6 0 6.373630 0.155387 -0.667397 31 6 0 7.618549 0.526960 -1.258920 32 1 0 -1.530325 -1.997880 1.019768 33 1 0 -0.309818 1.097462 1.110641 34 1 0 -1.677537 0.381410 1.984459 35 1 0 -0.088049 -2.064587 -1.668729 36 1 0 -1.750466 -2.615692 -1.401905 37 1 0 -0.401989 -3.464921 -0.634834 38 1 0 -1.000098 1.231910 -1.316789 39 1 0 -2.680042 0.024238 -2.544436 40 1 0 -5.973702 -1.208821 0.921988 41 1 0 -5.077567 -0.298288 -3.166836 42 1 0 -3.619687 1.987689 2.331494 43 1 0 3.059523 -1.180671 3.232071 44 1 0 -3.048019 4.353624 -1.033036 45 1 0 5.093715 -0.861234 2.290967 46 1 0 3.092533 -0.212050 -1.435548 47 1 0 7.227124 -0.212335 1.271193 48 1 0 5.247097 0.436108 -2.475436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710927 4.673638 0.000000 4 O 4.534350 4.239802 6.277421 0.000000 5 N 4.946599 3.356978 6.048018 2.974988 0.000000 6 N 2.557928 5.325664 8.661515 3.073119 4.828765 7 N 5.862449 4.479472 6.298320 2.843793 1.349808 8 N 7.011551 4.491336 5.888884 4.798309 2.184345 9 N 9.333279 12.789805 15.664045 9.440809 11.138325 10 C 3.794049 2.868454 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340581 2.383416 3.809136 12 C 3.550758 2.878365 6.364605 2.396790 1.444034 13 C 4.967943 2.362346 4.123208 2.410380 2.825447 14 C 3.952973 4.172306 6.371264 2.792285 4.991858 15 C 1.745331 4.152665 7.798576 2.983025 4.281212 16 C 5.202571 1.353659 3.579332 3.718342 3.279071 17 C 6.194438 3.607012 3.604234 2.740620 3.636972 18 C 2.535220 6.235087 9.913317 4.311655 5.633661 19 C 6.509655 2.335064 2.339067 4.848680 4.315574 20 C 7.344469 4.101569 2.349372 4.125495 4.596519 21 C 5.788266 3.378360 5.783876 4.210946 1.340288 22 C 1.712068 5.980105 10.094286 5.038283 5.775307 23 C 7.453293 3.585406 1.338215 4.976546 4.855804 24 C 3.974141 7.603889 11.055698 5.099755 6.617484 25 C 6.978919 4.982185 6.172251 4.057853 2.082776 26 C 4.700953 8.689046 12.358838 6.455190 7.721168 27 C 4.959421 8.021503 10.977131 4.825172 6.741698 28 C 6.071266 9.956290 13.448884 7.373205 8.757760 29 C 6.274982 9.377491 12.186088 5.991835 7.904707 30 C 6.752639 10.270850 13.375280 7.178726 8.844392 31 C 8.176440 11.657265 14.625905 8.403778 10.092741 32 H 2.792566 2.406210 6.044680 3.293906 4.038597 33 H 3.253310 3.868235 7.398986 2.520281 2.072735 34 H 3.180011 2.291222 6.433101 3.337617 2.055085 35 H 4.377397 4.998404 6.936497 2.492932 5.170395 36 H 4.823357 4.006325 5.443750 3.067008 5.113605 37 H 3.908490 4.700909 7.049411 3.819857 5.900684 38 H 5.137387 4.527610 6.320620 0.971575 2.519905 39 H 6.387568 4.477587 4.487982 2.324396 3.905682 40 H 6.925848 2.574770 2.601554 5.816208 4.980023 41 H 8.292876 5.180893 2.586983 4.748930 5.424775 42 H 5.645758 2.961082 5.841371 4.859865 2.124633 43 H 2.445001 6.781921 11.049847 6.068041 6.570662 44 H 7.934075 5.977157 6.585558 4.657646 3.120195 45 H 4.433384 8.663239 12.603462 6.945381 7.930953 46 H 4.880086 7.400506 10.050749 3.912073 6.110006 47 H 6.772711 10.812577 14.442364 8.405211 9.648385 48 H 7.094062 9.852466 12.296696 6.158079 8.238556 6 7 8 9 10 6 N 0.000000 7 N 5.178814 0.000000 8 N 7.000086 2.252669 0.000000 9 N 7.584628 10.834780 12.916123 0.000000 10 C 3.194223 2.957289 4.400514 10.307682 0.000000 11 C 2.476815 4.454011 5.823764 9.998491 1.554026 12 C 3.547440 2.418461 3.593634 10.365700 1.543369 13 C 4.628604 3.288617 4.147150 11.730007 1.526363 14 C 2.979492 5.373909 6.881700 10.002808 2.537745 15 C 1.293521 4.919937 6.446731 8.840631 2.524482 16 C 5.496486 4.074261 4.236201 12.846192 2.558862 17 C 5.429857 3.619116 4.531057 12.087818 2.539147 18 C 1.374995 6.038775 7.785643 6.845786 4.380062 19 C 6.819457 4.964612 4.700318 14.132059 3.846637 20 C 6.765009 4.586855 4.969357 13.434575 3.828263 21 C 6.053881 2.197193 1.319030 12.396366 3.519269 22 C 2.308005 6.442308 7.885298 7.758008 4.737191 23 C 7.341414 5.155280 5.028900 14.374565 4.311337 24 C 2.445363 6.791912 8.700668 5.379527 5.486842 25 C 6.483755 1.320610 1.351415 11.977040 4.057462 26 C 3.731039 7.945925 9.762468 4.820351 6.766363 27 C 2.813726 6.650326 8.743985 4.823100 5.550280 28 C 4.860387 8.826924 10.732105 3.501497 7.862269 29 C 4.194766 7.676828 9.811513 3.503989 6.839564 30 C 5.050896 8.710893 10.759269 2.586586 7.899126 31 C 6.443942 9.855512 11.928315 1.159075 9.216274 32 H 3.318406 4.922226 5.907715 10.900654 2.133958 33 H 2.977168 2.711322 4.198533 9.386503 2.147921 34 H 3.942512 3.294437 3.912068 10.968182 2.193712 35 H 2.716924 5.306391 7.078364 9.185645 2.804507 36 H 4.009525 5.447986 6.769318 10.941939 2.747256 37 H 3.226791 6.382295 7.832651 10.061051 3.485010 38 H 3.768416 2.024623 4.126301 9.647591 1.926692 39 H 5.185101 3.571813 4.909174 11.367049 2.702149 40 H 7.561211 5.763799 5.176230 14.983028 4.705574 41 H 7.497359 5.199548 5.614863 13.827615 4.698394 42 H 6.355867 3.221360 2.146398 12.959866 3.911448 43 H 3.346879 7.271220 8.608511 7.731112 5.745597 44 H 7.216762 2.096394 2.142591 12.218689 4.891958 45 H 4.091837 8.317052 9.969784 5.620909 7.052469 46 H 2.428326 5.933610 8.088217 5.642344 4.775088 47 H 5.825010 9.759089 11.597063 3.479687 8.836921 48 H 4.821947 7.846776 10.046619 3.484270 7.172013 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525229 0.000000 14 C 1.526036 3.887798 3.062879 0.000000 15 C 1.499615 2.866103 3.844312 2.480136 0.000000 16 C 3.170360 3.063836 1.389456 3.861815 4.479013 17 C 3.530656 3.653550 1.392063 3.568377 4.867126 18 C 3.658292 4.371344 5.852678 4.257267 2.213437 19 C 4.438554 4.369378 2.442786 4.872733 5.810385 20 C 4.704773 4.808438 2.431123 4.633134 6.120547 21 C 4.792443 2.524494 3.429964 5.995695 5.366327 22 C 3.902430 4.459460 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169973 6.492470 24 C 4.914444 5.501181 6.979119 5.285135 3.571651 25 C 5.581810 3.461678 4.002657 6.489712 6.150486 26 C 6.144781 6.621384 8.269684 6.568725 4.715928 27 C 5.179957 5.774711 6.983565 5.293187 4.100221 28 C 7.328227 7.754283 9.364840 7.626035 5.958058 29 C 6.537151 7.042651 8.246586 6.554521 5.481920 30 C 7.501974 7.943422 9.359995 7.624916 6.283419 31 C 8.873261 9.269148 10.655321 8.922717 7.692212 32 H 1.090999 2.811233 2.623403 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155810 2.614242 34 H 2.714527 1.085801 2.893615 4.194912 2.997324 35 H 2.149651 4.146344 3.530743 1.086864 2.710150 36 H 2.164139 4.222945 2.689149 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215282 2.419910 2.688827 3.745832 3.730903 39 H 3.703454 3.899313 2.122760 3.538930 4.878436 40 H 5.158415 5.039433 3.415549 5.669531 6.460485 41 H 5.578559 5.723174 3.413902 5.318316 6.969986 42 H 4.941072 2.860607 3.749403 6.231300 5.502970 43 H 4.934724 5.316916 7.124212 5.813536 3.485994 44 H 6.437030 4.441220 4.786208 7.210400 7.006830 45 H 6.334598 6.779698 8.538648 6.892067 4.845443 46 H 4.519078 5.192326 6.137633 4.513396 3.686329 47 H 8.268462 8.647558 10.346983 8.606388 6.854280 48 H 6.995143 7.490055 8.494228 6.866998 6.109787 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606988 6.739340 0.000000 19 C 1.380096 2.779701 7.962061 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190210 6.804939 4.131257 4.812808 22 C 6.620182 7.215321 1.368360 7.972834 8.486339 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870675 7.705525 1.466535 9.215936 9.074610 25 C 4.521441 4.155531 7.319583 5.120169 4.788855 26 C 9.080990 9.059632 2.503940 10.442281 10.426590 27 C 8.057495 7.472869 2.471647 9.349211 8.840949 28 C 10.267261 10.042518 3.769099 11.619249 11.420354 29 C 9.370736 8.632038 3.747968 10.643871 9.987413 30 C 10.402851 9.856785 4.259228 11.716559 11.226901 31 C 11.743552 11.068681 5.686719 13.041349 12.426952 32 H 2.760641 3.813409 4.307388 3.973686 4.777587 33 H 4.116421 4.455205 3.594618 5.440141 5.706278 34 H 2.947664 4.204126 4.614135 4.235898 5.206706 35 H 4.580956 3.791779 4.031488 5.600546 4.956716 36 H 3.415788 2.923459 5.315199 4.191071 3.782416 37 H 4.580917 4.559252 4.307624 5.533347 5.510793 38 H 3.956544 2.865165 4.874888 5.005972 4.173300 39 H 3.341087 1.079724 6.512556 3.859349 2.144684 40 H 2.146781 3.858478 8.625574 1.078824 3.401568 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334740 4.694735 7.032634 4.001111 5.209350 43 H 7.531530 8.246986 2.209022 8.875345 9.505985 44 H 5.390832 4.671944 8.060214 5.861226 5.188252 45 H 9.207623 9.455089 2.734138 10.574114 10.798549 46 H 7.291361 6.512928 2.653295 8.536405 7.867848 47 H 11.198414 11.070638 4.643283 12.560334 12.448102 48 H 9.705456 8.710602 4.612886 10.921180 10.029327 21 22 23 24 25 21 C 0.000000 22 C 6.776061 0.000000 23 C 4.764641 8.792502 0.000000 24 C 7.847705 2.534265 9.728026 0.000000 25 C 2.083977 7.643997 5.216030 8.073989 0.000000 26 C 8.889416 3.026675 11.028797 1.398222 9.189507 27 C 8.047443 3.762485 9.668278 1.398191 7.930287 28 C 9.956614 4.405711 12.120124 2.416767 10.050995 29 C 9.210261 4.942936 10.891607 2.416758 8.909898 30 C 10.106946 5.207369 12.063358 2.792943 9.928146 31 C 11.354535 6.611676 13.326140 4.220453 11.030775 32 H 4.771384 4.225301 4.816049 5.677278 5.910963 33 H 3.243603 3.768901 6.091356 4.608033 3.877966 34 H 2.645236 4.380486 5.192234 5.890020 4.125362 35 H 6.308963 4.833289 5.727482 4.808709 6.486173 36 H 5.978631 5.788419 4.315951 6.336000 6.422926 37 H 6.866784 4.696299 5.918200 5.337344 7.509297 38 H 3.743981 5.581963 5.059081 5.562391 3.225328 39 H 4.678704 7.179786 3.365265 7.308237 4.239158 40 H 4.578298 8.487915 2.155554 9.943339 5.812678 41 H 5.648238 9.350617 2.135559 9.735984 5.304298 42 H 1.077201 6.800846 4.889251 8.190685 3.140516 43 H 7.491650 1.076197 9.758720 2.940267 8.426991 44 H 3.124390 8.493795 5.744423 8.685473 1.076893 45 H 9.011119 2.731416 11.279791 2.155350 9.531821 46 H 7.442563 4.017654 8.758600 2.137561 7.220199 47 H 10.805588 5.067546 13.111046 3.397111 10.958383 48 H 9.559021 5.880375 11.036038 3.397147 9.039046 26 27 28 29 30 26 C 0.000000 27 C 2.408356 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419212 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801545 6.110291 8.060309 7.484084 8.363946 33 H 5.678142 4.916150 6.773073 6.146279 6.979785 34 H 6.899072 6.377957 8.126479 7.687879 8.479664 35 H 6.150605 4.565711 7.074618 5.743849 6.905378 36 H 7.639335 6.260857 8.677023 7.486530 8.615063 37 H 6.509520 5.482645 7.585333 6.720810 7.682233 38 H 6.873380 5.226689 7.725603 6.299198 7.480138 39 H 8.690653 6.897241 9.565412 7.963983 9.247132 40 H 11.112748 10.183020 12.338486 11.505113 12.523730 41 H 11.112516 9.370719 12.031875 10.437439 11.729575 42 H 9.166616 8.548712 10.314529 9.768023 10.593255 43 H 2.920522 4.305744 4.253355 5.305682 5.289065 44 H 9.803707 8.399908 10.562391 9.268966 10.321161 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143874 3.389788 47 H 2.141596 3.862007 1.080349 3.396748 2.149838 48 H 3.861263 2.142162 3.396889 1.080446 2.148694 31 32 33 34 35 31 C 0.000000 32 H 9.760591 0.000000 33 H 8.294534 3.328518 0.000000 34 H 9.846721 2.571638 1.773962 0.000000 35 H 8.140990 3.051660 4.215760 4.674950 0.000000 36 H 9.883074 2.508915 4.709126 4.522765 1.771593 37 H 8.980737 2.482551 4.885746 4.825141 1.768737 38 H 8.647623 4.021465 2.527247 3.475703 3.438399 39 H 10.390682 4.256097 4.486575 4.652255 3.442163 40 H 13.875107 4.513953 6.118342 4.702628 6.487299 41 H 12.865168 5.744492 6.555636 6.209512 5.500857 42 H 11.887925 4.687304 3.638437 2.544113 6.700388 43 H 6.623423 5.160312 4.587244 5.141631 5.891210 44 H 11.334464 6.845363 4.764000 5.173198 7.096405 45 H 4.572042 6.840016 5.867523 6.891151 6.631586 46 H 4.589353 5.530694 4.446784 5.899339 3.688139 47 H 2.664816 8.941158 7.651590 8.952892 8.098502 48 H 2.666825 8.004636 6.646551 8.236759 5.947103 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921012 4.783619 0.000000 39 H 3.023032 4.583703 2.405785 0.000000 40 H 5.021502 6.209482 5.975452 4.938089 0.000000 41 H 4.422098 6.188669 4.731801 2.497905 4.283761 42 H 6.214771 6.991684 4.554495 5.339735 4.212573 43 H 6.831472 5.670345 6.556920 8.231795 9.323970 44 H 7.098667 8.263757 3.744275 4.600360 6.581985 45 H 7.972343 6.748501 7.384559 9.197635 11.157179 46 H 5.406779 4.840867 4.341514 5.882864 9.420623 47 H 9.670507 8.509737 8.744751 10.619178 13.242988 48 H 7.709205 7.107602 6.403374 7.938131 11.838691 41 42 43 44 45 41 H 0.000000 42 H 6.130476 0.000000 43 H 10.389266 7.447240 0.000000 44 H 5.505674 4.152652 9.280174 0.000000 45 H 11.556795 9.167409 2.263992 10.224069 0.000000 46 H 8.351966 8.005208 4.767178 7.662491 4.279379 47 H 13.080861 11.118348 4.706551 11.477632 2.452028 48 H 10.373816 10.204599 6.322586 9.286355 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890155 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7323196109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6924836540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000003644 -0.000002098 2 9 0.000000007 -0.000003644 -0.000001951 3 9 0.000000546 -0.000000387 -0.000001848 4 8 0.000000124 0.000001304 0.000000478 5 7 -0.000001356 -0.000001868 0.000003072 6 7 0.000000488 0.000000163 -0.000001322 7 7 -0.000000633 -0.000000891 0.000003737 8 7 -0.000001397 -0.000003135 0.000004720 9 7 -0.000000166 0.000005607 0.000002220 10 6 -0.000000074 -0.000000376 -0.000000309 11 6 0.000000349 -0.000000696 -0.000002132 12 6 -0.000000443 -0.000001701 0.000001199 13 6 0.000000044 -0.000000459 -0.000000352 14 6 0.000000970 0.000000953 -0.000003413 15 6 0.000000379 -0.000000917 -0.000001430 16 6 -0.000000239 -0.000002184 -0.000001182 17 6 0.000000512 0.000001287 -0.000000362 18 6 -0.000000150 -0.000000753 -0.000001113 19 6 0.000000985 -0.000001999 -0.000001501 20 6 0.000000039 0.000001286 -0.000001040 21 6 -0.000000693 -0.000002967 0.000003248 22 6 0.000000180 -0.000002273 -0.000001118 23 6 0.000000084 -0.000000493 -0.000001282 24 6 0.000000254 0.000000720 -0.000000170 25 6 -0.000001637 0.000000080 0.000005173 26 6 0.000000082 0.000000004 -0.000000018 27 6 0.000000117 0.000002744 0.000000086 28 6 0.000000069 0.000001298 0.000000544 29 6 -0.000000054 0.000003922 0.000000881 30 6 -0.000000037 0.000003272 0.000001014 31 6 -0.000000071 0.000004369 0.000001652 32 1 0.000000607 -0.000001930 -0.000002893 33 1 -0.000000534 -0.000001667 0.000001679 34 1 -0.000000362 -0.000003358 0.000000322 35 1 0.000000897 0.000002318 -0.000002769 36 1 0.000001053 0.000001333 -0.000003684 37 1 0.000001269 0.000000755 -0.000004749 38 1 -0.000000463 0.000001581 0.000001707 39 1 0.000000331 0.000002664 -0.000000241 40 1 0.000000304 -0.000003389 -0.000002323 41 1 0.000000373 0.000002634 -0.000000961 42 1 -0.000000847 -0.000004358 0.000002279 43 1 0.000000072 -0.000003414 -0.000001143 44 1 -0.000001430 0.000000369 0.000005816 45 1 0.000000013 -0.000001448 -0.000000553 46 1 0.000000179 0.000003125 0.000000222 47 1 -0.000000089 0.000000782 0.000000590 48 1 0.000000058 0.000005378 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005816 RMS 0.000001951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000111 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 5.28D-11 DEPred=-3.45D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.53277876D-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: 0.37465 0.62535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 -0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 -0.00000 -0.00000 1.86692 A3 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90306 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.900041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597304 2.605475 2 9 0 -3.552197 -0.914111 1.745976 3 9 0 -6.931266 -0.946172 -1.482608 4 8 0 -0.781813 0.289192 -1.229414 5 7 0 -2.155345 1.985557 0.792052 6 7 0 1.555551 -1.055259 0.244776 7 7 0 -1.943826 2.720327 -0.320313 8 7 0 -3.759635 3.467967 0.783494 9 7 0 8.629815 0.828523 -1.738332 10 6 0 -1.498922 -0.196714 -0.124164 11 6 0 -0.868841 -1.561524 0.269904 12 6 0 -1.356876 0.807934 1.038804 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487933 -0.938989 15 6 0 0.484343 -1.383563 0.891249 16 6 0 -3.928509 -0.752162 0.455800 17 6 0 -3.410409 -0.241530 -1.794936 18 6 0 2.646543 -0.947025 1.074614 19 6 0 -5.262376 -0.941272 0.156299 20 6 0 -4.740095 -0.422347 -2.148884 21 6 0 -3.247959 2.435156 1.424844 22 6 0 2.385733 -1.203346 2.393207 23 6 0 -5.644069 -0.769092 -1.162319 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930796 3.596654 -0.276123 26 6 0 5.115884 -0.571041 1.249860 27 6 0 4.003010 -0.208049 -0.854880 28 6 0 6.321953 -0.210225 0.681431 29 6 0 5.204988 0.153594 -1.433425 30 6 0 6.373618 0.155412 -0.667385 31 6 0 7.618535 0.526998 -1.258905 32 1 0 -1.530332 -1.997880 1.019772 33 1 0 -0.309801 1.097458 1.110612 34 1 0 -1.677517 0.381421 1.984446 35 1 0 -0.088050 -2.064616 -1.668720 36 1 0 -1.750471 -2.615709 -1.401898 37 1 0 -0.402001 -3.464939 -0.634816 38 1 0 -1.000100 1.231885 -1.316818 39 1 0 -2.680047 0.024202 -2.544443 40 1 0 -5.973702 -1.208788 0.922008 41 1 0 -5.077576 -0.298319 -3.166831 42 1 0 -3.619645 1.987723 2.331494 43 1 0 3.059520 -1.180687 3.232073 44 1 0 -3.048011 4.353610 -1.033076 45 1 0 5.093728 -0.861348 2.290942 46 1 0 3.092506 -0.211944 -1.435514 47 1 0 7.227133 -0.212423 1.271174 48 1 0 5.247066 0.436240 -2.475396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534363 4.239801 6.277420 0.000000 5 N 4.946614 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828749 7 N 5.862470 4.479458 6.298309 2.843792 1.349808 8 N 7.011562 4.491326 5.888895 4.798316 2.184345 9 N 9.333278 12.789785 15.664041 9.440795 11.138278 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550772 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172316 6.371270 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718342 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235078 9.913315 4.311659 5.633649 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788275 3.378354 5.783892 4.210953 1.340288 22 C 1.712068 5.980099 10.094283 5.038293 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603878 11.055696 5.099754 6.617462 25 C 6.978937 4.982171 6.172247 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455201 7.721175 27 C 4.959420 8.021480 10.977124 4.825148 6.741633 28 C 6.071266 9.956283 13.448885 7.373211 8.757755 29 C 6.274980 9.377467 12.186081 5.991810 7.904639 30 C 6.752638 10.270833 13.375277 7.178716 8.844354 31 C 8.176439 11.657246 14.625902 8.403765 10.092698 32 H 2.792565 2.406214 6.044674 3.293906 4.038597 33 H 3.253333 3.868234 7.398987 2.520280 2.072735 34 H 3.180017 2.291222 6.433105 3.337617 2.055085 35 H 4.377391 4.998413 6.936509 2.492932 5.170397 36 H 4.823352 4.006340 5.443758 3.067002 5.113607 37 H 3.908477 4.700918 7.049414 3.819857 5.900684 38 H 5.137408 4.527605 6.320613 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905691 40 H 6.925845 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645760 2.961085 5.841400 4.859873 2.124633 43 H 2.445002 6.781914 11.049843 6.068052 6.570664 44 H 7.934095 5.977141 6.585547 4.657649 3.120195 45 H 4.433385 8.663244 12.603466 6.945403 7.930989 46 H 4.880083 7.400473 10.050737 3.912028 6.109910 47 H 6.772712 10.812575 14.442367 8.405223 9.648397 48 H 7.094060 9.852435 12.296685 6.158042 8.238464 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000071 2.252669 0.000000 9 N 7.584627 10.834740 12.916066 0.000000 10 C 3.194217 2.957286 4.400517 10.307665 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547422 2.418461 3.593634 10.365660 1.543370 13 C 4.628600 3.288609 4.147156 11.729995 1.526363 14 C 2.979497 5.373906 6.881707 10.002820 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496482 4.074248 4.236200 12.846178 2.558862 17 C 5.429856 3.619112 4.531074 12.087812 2.539147 18 C 1.374995 6.038773 7.785629 6.845785 4.380059 19 C 6.819453 4.964598 4.700318 14.132048 3.846636 20 C 6.765008 4.586849 4.969375 13.434572 3.828263 21 C 6.053863 2.197193 1.319030 12.396309 3.519275 22 C 2.308005 6.442320 7.885296 7.758007 4.737195 23 C 7.341412 5.155270 5.028911 14.374559 4.311337 24 C 2.445362 6.791900 8.700643 5.379526 5.486835 25 C 6.483745 1.320611 1.351415 11.976992 4.057462 26 C 3.731036 7.945946 9.762475 4.820351 6.766367 27 C 2.813728 6.650264 8.743913 4.823100 5.550255 28 C 4.860385 8.826933 10.732099 3.501497 7.862268 29 C 4.194768 7.676762 9.811435 3.503989 6.839538 30 C 5.050895 8.710863 10.759224 2.586586 7.899112 31 C 6.443941 9.855476 11.928263 1.159075 9.216259 32 H 3.318407 4.922223 5.907715 10.900655 2.133958 33 H 2.977147 2.711326 4.198532 9.386455 2.147921 34 H 3.942490 3.294437 3.912067 10.968139 2.193712 35 H 2.716927 5.306391 7.078373 9.185655 2.804509 36 H 4.009528 5.447980 6.769327 10.941949 2.747256 37 H 3.226802 6.382292 7.832656 10.061077 3.485010 38 H 3.768416 2.024624 4.126307 9.647572 1.926692 39 H 5.185101 3.571815 4.909195 11.367046 2.702149 40 H 7.561208 5.763783 5.176225 14.983016 4.705574 41 H 7.497359 5.199545 5.614886 13.827615 4.698394 42 H 6.355847 3.221360 2.146398 12.959803 3.911456 43 H 3.346879 7.271233 8.608508 7.731109 5.745601 44 H 7.216755 2.096394 2.142592 12.218643 4.891957 45 H 4.091833 8.317104 9.969825 5.620910 7.052483 46 H 2.428330 5.933509 8.088114 5.642345 4.775048 47 H 5.825008 9.759117 11.597077 3.479686 8.836926 48 H 4.821949 7.846679 10.046512 3.484270 7.171979 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861823 4.479011 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792446 2.524494 3.429975 5.995702 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914443 5.501159 6.979114 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621385 8.269686 6.568716 4.715927 27 C 5.179958 5.774655 6.983547 5.293212 4.100222 28 C 7.328225 7.754275 9.364839 7.626031 5.958057 29 C 6.537152 7.042594 8.246568 6.554545 5.481920 30 C 7.501973 7.943388 9.359985 7.624926 6.283419 31 C 8.873260 9.269110 10.655309 8.922728 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997313 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730911 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669541 6.460482 41 H 5.578556 5.723178 3.413902 5.318315 6.969986 42 H 4.941076 2.860607 3.749421 6.231311 5.502962 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334593 6.779723 8.538658 6.892043 4.845439 46 H 4.519081 5.192245 6.137606 4.513439 3.686330 47 H 8.268459 8.647563 10.346987 8.606376 6.854279 48 H 6.995145 7.489981 8.494203 6.867034 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190229 6.804922 4.131265 4.812830 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383506 1.382286 24 C 7.870668 7.705524 1.466535 9.215929 9.074610 25 C 4.521432 4.155536 7.319578 5.120159 4.788859 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057477 7.472858 2.471646 9.349196 8.840941 28 C 10.267258 10.042522 3.769099 11.619246 11.420358 29 C 9.370717 8.632026 3.747967 10.643855 9.987405 30 C 10.402840 9.856781 4.259227 11.716550 11.226899 31 C 11.743539 11.068676 5.686718 13.041338 12.426949 32 H 2.760639 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594604 5.440141 5.706280 34 H 2.947666 4.204130 4.614116 4.235900 5.206711 35 H 4.580966 3.791786 4.031488 5.600558 4.956725 36 H 3.415801 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559250 4.307629 5.533353 5.510791 38 H 3.956539 2.865159 4.874895 5.005964 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694761 7.032611 4.001132 5.209380 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390819 4.671945 8.060213 5.861211 5.188250 45 H 9.207629 9.455100 2.734137 10.574118 10.798557 46 H 7.291335 6.512908 2.653294 8.536384 7.867834 47 H 11.198416 11.070645 4.643283 12.560335 12.448109 48 H 9.705432 8.710584 4.612886 10.921160 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764657 8.792500 0.000000 24 C 7.847676 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216026 8.073973 0.000000 26 C 8.889415 3.026677 11.028799 1.398222 9.189525 27 C 8.047373 3.762482 9.668269 1.398191 7.930220 28 C 9.956602 4.405711 12.120125 2.416767 10.051001 29 C 9.210186 4.942934 10.891597 2.416757 8.909826 30 C 10.106899 5.207368 12.063353 2.792942 9.928110 31 C 11.354482 6.611674 13.326134 4.220453 11.030732 32 H 4.771386 4.225302 4.816043 5.677279 5.910960 33 H 3.243601 3.768906 6.091358 4.608006 3.877967 34 H 2.645235 4.380477 5.192238 5.889993 4.125361 35 H 6.308971 4.833285 5.727493 4.808712 6.486179 36 H 5.978643 5.788417 4.315959 6.336004 6.422927 37 H 6.866789 4.696295 5.918203 5.337356 7.509299 38 H 3.743987 5.581980 5.059073 5.562392 3.225332 39 H 4.678725 7.179791 3.365265 7.308238 4.239171 40 H 4.578301 8.487910 2.155553 9.943332 5.812664 41 H 5.648262 9.350619 2.135559 9.735986 5.304307 42 H 1.077201 6.800831 4.889279 8.190651 3.140516 43 H 7.491641 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493806 5.744414 8.685461 1.076893 45 H 9.011149 2.731420 11.279796 2.155349 9.531872 46 H 7.442465 4.017650 8.758584 2.137561 7.220096 47 H 10.805593 5.067548 13.111049 3.397110 10.958409 48 H 9.558922 5.880371 11.036024 3.397147 9.038941 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448489 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678145 4.916080 6.773064 6.146210 6.979744 34 H 6.899065 6.377902 8.126464 7.687823 8.479627 35 H 6.150593 4.565736 7.074610 5.743872 6.905386 36 H 7.639326 6.260878 8.677018 7.486550 8.615071 37 H 6.509509 5.482690 7.585330 6.720854 7.682254 38 H 6.873401 5.226653 7.725616 6.299161 7.480126 39 H 8.690661 6.897232 9.565418 7.963974 9.247130 40 H 11.112746 10.183005 12.338482 11.505097 12.523719 41 H 11.112522 9.370715 12.031880 10.437434 11.729576 42 H 9.166606 8.548641 10.314507 9.767947 10.593203 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803732 8.399844 10.562403 9.268894 10.321128 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294490 3.328523 0.000000 34 H 9.846680 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215753 4.674947 0.000000 36 H 9.883083 2.508916 4.709123 4.522768 1.771593 37 H 8.980761 2.482551 4.885744 4.825138 1.768737 38 H 8.647607 4.021465 2.527252 3.475705 3.438399 39 H 10.390679 4.256089 4.486577 4.652258 3.442165 40 H 13.875095 4.513952 6.118343 4.702631 6.487312 41 H 12.865169 5.744484 6.555638 6.209517 5.500865 42 H 11.887867 4.687310 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587251 5.141622 5.891206 44 H 11.334424 6.845360 4.764002 5.173198 7.096410 45 H 4.572042 6.840011 5.867557 6.891167 6.631561 46 H 4.589353 5.530699 4.446683 5.899265 3.688186 47 H 2.664815 8.941155 7.651598 8.952888 8.098488 48 H 2.666825 8.004641 6.646461 8.236690 5.947140 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023021 4.583697 2.405781 0.000000 40 H 5.021518 6.209490 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731794 2.497905 4.283761 42 H 6.214790 6.991692 4.554502 5.339759 4.212590 43 H 6.831470 5.670341 6.556938 8.231800 9.323963 44 H 7.098664 8.263757 3.744277 4.600369 6.581967 45 H 7.972321 6.748465 7.384599 9.197648 11.157181 46 H 5.406815 4.840938 4.341447 5.882845 9.420602 47 H 9.670495 8.509721 8.744776 10.619188 13.242987 48 H 7.709236 7.107665 6.403315 7.938115 11.838671 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389268 7.447222 0.000000 44 H 5.505677 4.152652 9.280187 0.000000 45 H 11.556804 9.167427 2.264003 10.224128 0.000000 46 H 8.351956 8.005115 4.767171 7.662388 4.279379 47 H 13.080869 11.118342 4.706555 11.477666 2.452029 48 H 10.373808 10.204502 6.322581 9.286247 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329162981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930803453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2388 908. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000003382 -0.000002031 2 9 0.000000118 -0.000003726 -0.000001449 3 9 0.000000465 -0.000000401 -0.000001869 4 8 -0.000000001 0.000001424 0.000000493 5 7 -0.000000856 -0.000001879 0.000002672 6 7 0.000000303 0.000000207 -0.000001220 7 7 -0.000000962 -0.000000210 0.000003755 8 7 -0.000001385 -0.000002488 0.000004644 9 7 -0.000000201 0.000005508 0.000002218 10 6 0.000000038 -0.000000374 -0.000000245 11 6 0.000000485 -0.000000676 -0.000002171 12 6 -0.000000402 -0.000001979 0.000001172 13 6 0.000000185 -0.000000364 -0.000000760 14 6 0.000000961 0.000001061 -0.000003418 15 6 0.000000357 -0.000001090 -0.000001692 16 6 0.000000162 -0.000002041 -0.000001327 17 6 0.000000219 0.000001290 -0.000000520 18 6 0.000000168 -0.000000560 -0.000000924 19 6 0.000000271 -0.000002115 -0.000001698 20 6 0.000000328 0.000001310 -0.000000896 21 6 -0.000001089 -0.000003127 0.000003297 22 6 0.000000143 -0.000002519 -0.000001220 23 6 0.000000359 -0.000000390 -0.000001545 24 6 0.000000164 0.000000730 -0.000000236 25 6 -0.000001261 -0.000000698 0.000004907 26 6 -0.000000009 0.000000063 -0.000000099 27 6 0.000000075 0.000002621 0.000000294 28 6 -0.000000048 0.000001293 0.000000585 29 6 -0.000000002 0.000003869 0.000000859 30 6 -0.000000040 0.000003219 0.000001024 31 6 0.000000064 0.000004549 0.000001604 32 1 0.000000566 -0.000001986 -0.000002795 33 1 -0.000000552 -0.000001669 0.000001668 34 1 -0.000000384 -0.000003380 0.000000499 35 1 0.000000861 0.000002299 -0.000002740 36 1 0.000001042 0.000001335 -0.000003693 37 1 0.000001270 0.000000739 -0.000004747 38 1 -0.000000363 0.000001505 0.000001773 39 1 0.000000206 0.000002612 -0.000000081 40 1 0.000000291 -0.000003441 -0.000002154 41 1 0.000000395 0.000002625 -0.000000778 42 1 -0.000000994 -0.000004576 0.000002562 43 1 0.000000049 -0.000003438 -0.000001195 44 1 -0.000001492 0.000000354 0.000005953 45 1 0.000000033 -0.000001380 -0.000000539 46 1 0.000000179 0.000003109 0.000000172 47 1 -0.000000066 0.000000819 0.000000610 48 1 0.000000067 0.000005348 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000022 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.77D-11 DEPred=-5.90D-11 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.78640222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83205 0.16795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.192585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597299 2.605475 2 9 0 -3.552198 -0.914116 1.745974 3 9 0 -6.931265 -0.946172 -1.482612 4 8 0 -0.781812 0.289197 -1.229411 5 7 0 -2.155348 1.985556 0.792056 6 7 0 1.555552 -1.055259 0.244775 7 7 0 -1.943829 2.720329 -0.320306 8 7 0 -3.759642 3.467963 0.783498 9 7 0 8.629819 0.828513 -1.738336 10 6 0 -1.498922 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269904 12 6 0 -1.356879 0.807934 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773299 -2.487930 -0.938991 15 6 0 0.484343 -1.383560 0.891248 16 6 0 -3.928509 -0.752164 0.455798 17 6 0 -3.410408 -0.241526 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941275 0.156296 20 6 0 -4.740093 -0.422344 -2.148886 21 6 0 -3.247965 2.435152 1.424847 22 6 0 2.385734 -1.203342 2.393207 23 6 0 -5.644068 -0.769092 -1.162322 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276116 26 6 0 5.115883 -0.571031 1.249862 27 6 0 4.003013 -0.208061 -0.854885 28 6 0 6.321953 -0.210218 0.681432 29 6 0 5.204992 0.153579 -1.433430 30 6 0 6.373621 0.155407 -0.667388 31 6 0 7.618539 0.526990 -1.258908 32 1 0 -1.530331 -1.997879 1.019772 33 1 0 -0.309804 1.097459 1.110617 34 1 0 -1.677520 0.381419 1.984448 35 1 0 -0.088049 -2.064611 -1.668722 36 1 0 -1.750470 -2.615706 -1.401899 37 1 0 -0.401999 -3.464936 -0.634819 38 1 0 -1.000100 1.231890 -1.316813 39 1 0 -2.680046 0.024209 -2.544442 40 1 0 -5.973702 -1.208793 0.922004 41 1 0 -5.077574 -0.298313 -3.166832 42 1 0 -3.619652 1.987717 2.331496 43 1 0 3.059521 -1.180683 3.232073 44 1 0 -3.048015 4.353611 -1.033068 45 1 0 5.093726 -0.861328 2.290946 46 1 0 3.092511 -0.211963 -1.435520 47 1 0 7.227132 -0.212408 1.271178 48 1 0 5.247072 0.436216 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946611 3.356970 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862466 4.479459 6.298309 2.843793 1.349808 8 N 7.011560 4.491326 5.888891 4.798315 2.184344 9 N 9.333278 12.789789 15.664042 9.440798 11.138288 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550769 2.878362 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172315 6.371270 2.792284 4.991859 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718342 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235080 9.913316 4.311658 5.633652 19 C 6.509654 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378354 5.783889 4.210952 1.340288 22 C 1.712068 5.980100 10.094284 5.038291 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603880 11.055696 5.099754 6.617466 25 C 6.978933 4.982172 6.172246 4.057856 2.082776 26 C 4.700953 8.689043 12.358839 6.455199 7.721174 27 C 4.959420 8.021484 10.977125 4.825152 6.741646 28 C 6.071266 9.956284 13.448885 7.373210 8.757757 29 C 6.274981 9.377471 12.186082 5.991815 7.904653 30 C 6.752638 10.270837 13.375277 7.178718 8.844362 31 C 8.176439 11.657250 14.625902 8.403768 10.092707 32 H 2.792565 2.406213 6.044675 3.293906 4.038596 33 H 3.253329 3.868234 7.398987 2.520280 2.072735 34 H 3.180016 2.291222 6.433104 3.337617 2.055085 35 H 4.377392 4.998411 6.936508 2.492932 5.170397 36 H 4.823353 4.006338 5.443757 3.067003 5.113607 37 H 3.908479 4.700917 7.049414 3.819857 5.900684 38 H 5.137405 4.527606 6.320613 0.971575 2.519909 39 H 6.387572 4.477586 4.487982 2.324396 3.905690 40 H 6.925846 2.574770 2.601553 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645759 2.961084 5.841396 4.859872 2.124633 43 H 2.445002 6.781915 11.049844 6.068049 6.570663 44 H 7.934091 5.977142 6.585547 4.657649 3.120195 45 H 4.433385 8.663243 12.603465 6.945399 7.930983 46 H 4.880083 7.400479 10.050740 3.912036 6.109928 47 H 6.772712 10.812575 14.442367 8.405221 9.648396 48 H 7.094060 9.852441 12.296687 6.158049 8.238482 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834750 12.916078 0.000000 10 C 3.194218 2.957286 4.400516 10.307669 0.000000 11 C 2.476815 4.454009 5.823764 9.998490 1.554026 12 C 3.547425 2.418461 3.593634 10.365668 1.543370 13 C 4.628601 3.288609 4.147155 11.729997 1.526363 14 C 2.979496 5.373906 6.881705 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840630 2.524483 16 C 5.496483 4.074249 4.236199 12.846181 2.558862 17 C 5.429856 3.619112 4.531070 12.087814 2.539147 18 C 1.374995 6.038774 7.785632 6.845786 4.380060 19 C 6.819454 4.964599 4.700316 14.132050 3.846636 20 C 6.765008 4.586849 4.969371 13.434572 3.828263 21 C 6.053867 2.197193 1.319030 12.396320 3.519274 22 C 2.308005 6.442318 7.885296 7.758007 4.737194 23 C 7.341413 5.155271 5.028907 14.374560 4.311337 24 C 2.445363 6.791904 8.700648 5.379526 5.486836 25 C 6.483747 1.320611 1.351415 11.977003 4.057462 26 C 3.731037 7.945943 9.762475 4.820352 6.766366 27 C 2.813728 6.650276 8.743927 4.823101 5.550259 28 C 4.860385 8.826933 10.732101 3.501497 7.862268 29 C 4.194767 7.676776 9.811451 3.503989 6.839543 30 C 5.050895 8.710870 10.759234 2.586586 7.899115 31 C 6.443942 9.855485 11.928275 1.159075 9.216262 32 H 3.318407 4.922223 5.907714 10.900655 2.133958 33 H 2.977151 2.711325 4.198532 9.386465 2.147921 34 H 3.942494 3.294437 3.912067 10.968147 2.193712 35 H 2.716926 5.306391 7.078372 9.185653 2.804509 36 H 4.009527 5.447981 6.769325 10.941947 2.747256 37 H 3.226799 6.382292 7.832654 10.061072 3.485010 38 H 3.768417 2.024624 4.126306 9.647577 1.926692 39 H 5.185101 3.571814 4.909191 11.367047 2.702149 40 H 7.561208 5.763784 5.176224 14.983018 4.705574 41 H 7.497359 5.199545 5.614881 13.827616 4.698394 42 H 6.355851 3.221360 2.146397 12.959815 3.911455 43 H 3.346880 7.271231 8.608508 7.731109 5.745600 44 H 7.216757 2.096394 2.142592 12.218655 4.891956 45 H 4.091833 8.317096 9.969818 5.620910 7.052480 46 H 2.428330 5.933529 8.088133 5.642345 4.775055 47 H 5.825008 9.759113 11.597075 3.479686 8.836925 48 H 4.821949 7.846699 10.046533 3.484270 7.171985 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371333 5.852676 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704771 4.808441 2.431123 4.633135 6.120547 21 C 4.792445 2.524494 3.429973 5.995701 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492469 24 C 4.914444 5.501163 6.979115 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621385 8.269686 6.568717 4.715927 27 C 5.179958 5.774665 6.983550 5.293207 4.100222 28 C 7.328226 7.754277 9.364840 7.626031 5.958057 29 C 6.537152 7.042605 8.246571 6.554541 5.481920 30 C 7.501973 7.943395 9.359987 7.624924 6.283419 31 C 8.873260 9.269118 10.655312 8.922726 7.692211 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419913 2.688822 3.745830 3.730910 39 H 3.703451 3.899317 2.122760 3.538926 4.878437 40 H 5.158417 5.039433 3.415549 5.669540 6.460483 41 H 5.578556 5.723177 3.413902 5.318315 6.969986 42 H 4.941075 2.860607 3.749418 6.231310 5.502963 43 H 4.934724 5.316916 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006831 45 H 6.334594 6.779719 8.538656 6.892047 4.845440 46 H 4.519080 5.192260 6.137611 4.513431 3.686330 47 H 8.268460 8.647563 10.346987 8.606378 6.854279 48 H 6.995145 7.489995 8.494208 6.867027 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190226 6.804925 4.131263 4.812826 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215931 9.074610 25 C 4.521432 4.155535 7.319580 5.120159 4.788857 26 C 9.080990 9.059636 2.503940 10.442281 10.426594 27 C 8.057480 7.472860 2.471646 9.349199 8.840943 28 C 10.267259 10.042521 3.769099 11.619246 11.420358 29 C 9.370720 8.632028 3.747967 10.643858 9.987406 30 C 10.402842 9.856781 4.259228 11.716552 11.226900 31 C 11.743542 11.068677 5.686718 13.041340 12.426950 32 H 2.760640 3.813403 4.307388 3.973683 4.777581 33 H 4.116421 4.455207 3.594607 5.440141 5.706279 34 H 2.947666 4.204129 4.614119 4.235900 5.206711 35 H 4.580964 3.791785 4.031487 5.600556 4.956724 36 H 3.415799 2.923457 5.315199 4.191082 3.782417 37 H 4.580923 4.559251 4.307628 5.533352 5.510792 38 H 3.956539 2.865159 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694757 7.032615 4.001129 5.209376 43 H 7.531527 8.246988 2.209022 8.875341 9.505986 44 H 5.390820 4.671944 8.060214 5.861212 5.188249 45 H 9.207628 9.455098 2.734137 10.574118 10.798556 46 H 7.291340 6.512911 2.653294 8.536387 7.867836 47 H 11.198416 11.070644 4.643283 12.560335 12.448108 48 H 9.705436 8.710587 4.612886 10.921164 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764654 8.792501 0.000000 24 C 7.847682 2.534264 9.728024 0.000000 25 C 2.083977 7.644003 5.216025 8.073977 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189523 27 C 8.047387 3.762483 9.668270 1.398191 7.930234 28 C 9.956605 4.405711 12.120125 2.416767 10.051001 29 C 9.210201 4.942934 10.891599 2.416757 8.909841 30 C 10.106908 5.207368 12.063354 2.792942 9.928118 31 C 11.354493 6.611674 13.326136 4.220453 11.030742 32 H 4.771385 4.225302 4.816044 5.677279 5.910960 33 H 3.243601 3.768905 6.091357 4.608012 3.877967 34 H 2.645235 4.380478 5.192238 5.889997 4.125361 35 H 6.308970 4.833285 5.727491 4.808711 6.486178 36 H 5.978641 5.788417 4.315958 6.336003 6.422927 37 H 6.866788 4.696296 5.918203 5.337353 7.509299 38 H 3.743987 5.581978 5.059074 5.562392 3.225332 39 H 4.678722 7.179790 3.365265 7.308238 4.239168 40 H 4.578300 8.487911 2.155553 9.943333 5.812665 41 H 5.648258 9.350619 2.135559 9.735986 5.304305 42 H 1.077201 6.800832 4.889275 8.190657 3.140516 43 H 7.491642 1.076197 9.758718 2.940267 8.426998 44 H 3.124390 8.493804 5.744413 8.685465 1.076893 45 H 9.011144 2.731420 11.279795 2.155350 9.531864 46 H 7.442483 4.017650 8.758587 2.137561 7.220116 47 H 10.805593 5.067547 13.111049 3.397111 10.958406 48 H 9.558941 5.880372 11.036027 3.397147 9.038962 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801544 6.110293 8.060308 7.484086 8.363947 33 H 5.678145 4.916093 6.773066 6.146223 6.979752 34 H 6.899066 6.377912 8.126467 7.687833 8.479634 35 H 6.150595 4.565731 7.074611 5.743867 6.905384 36 H 7.639328 6.260874 8.677018 7.486546 8.615069 37 H 6.509510 5.482681 7.585330 6.720846 7.682250 38 H 6.873398 5.226661 7.725615 6.299168 7.480129 39 H 8.690660 6.897234 9.565417 7.963976 9.247131 40 H 11.112746 10.183008 12.338483 11.505100 12.523721 41 H 11.112521 9.370716 12.031879 10.437435 11.729576 42 H 9.166608 8.548654 10.314511 9.767961 10.593213 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803729 8.399857 10.562403 9.268909 10.321137 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294498 3.328522 0.000000 34 H 9.846688 2.571639 1.773962 0.000000 35 H 8.140997 3.051660 4.215755 4.674947 0.000000 36 H 9.883081 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256091 4.486577 4.652258 3.442165 40 H 13.875097 4.513952 6.118342 4.702631 6.487310 41 H 12.865169 5.744485 6.555638 6.209516 5.500864 42 H 11.887878 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587249 5.141623 5.891207 44 H 11.334434 6.845360 4.764001 5.173197 7.096409 45 H 4.572042 6.840012 5.867551 6.891164 6.631565 46 H 4.589354 5.530698 4.446701 5.899278 3.688177 47 H 2.664816 8.941156 7.651597 8.952889 8.098490 48 H 2.666825 8.004640 6.646478 8.236702 5.947133 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023023 4.583698 2.405781 0.000000 40 H 5.021516 6.209489 5.975446 4.938088 0.000000 41 H 4.422095 6.188667 4.731795 2.497905 4.283761 42 H 6.214787 6.991690 4.554502 5.339756 4.212587 43 H 6.831471 5.670342 6.556935 8.231799 9.323965 44 H 7.098665 8.263757 3.744277 4.600367 6.581967 45 H 7.972324 6.748471 7.384592 9.197646 11.157181 46 H 5.406808 4.840925 4.341460 5.882848 9.420606 47 H 9.670497 8.509724 8.744772 10.619186 13.242988 48 H 7.709230 7.107653 6.403327 7.938118 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130504 0.000000 43 H 10.389267 7.447224 0.000000 44 H 5.505675 4.152652 9.280185 0.000000 45 H 11.556802 9.167424 2.264001 10.224119 0.000000 46 H 8.351958 8.005132 4.767172 7.662408 4.279379 47 H 13.080868 11.118343 4.706554 11.477662 2.452029 48 H 10.373810 10.204520 6.322582 9.286269 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328204349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929844803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000003407 -0.000002019 2 9 0.000000084 -0.000003700 -0.000001601 3 9 0.000000443 -0.000000406 -0.000001891 4 8 0.000000028 0.000001427 0.000000469 5 7 -0.000000963 -0.000001888 0.000002863 6 7 0.000000377 0.000000220 -0.000001144 7 7 -0.000000896 -0.000000390 0.000003782 8 7 -0.000001323 -0.000002512 0.000004690 9 7 -0.000000183 0.000005532 0.000002215 10 6 0.000000011 -0.000000380 -0.000000257 11 6 0.000000462 -0.000000694 -0.000002140 12 6 -0.000000444 -0.000001887 0.000001157 13 6 0.000000118 -0.000000407 -0.000000631 14 6 0.000000951 0.000001034 -0.000003404 15 6 0.000000386 -0.000001078 -0.000001700 16 6 0.000000118 -0.000002073 -0.000001251 17 6 0.000000312 0.000001297 -0.000000486 18 6 0.000000122 -0.000000574 -0.000000962 19 6 0.000000402 -0.000002085 -0.000001690 20 6 0.000000255 0.000001309 -0.000000973 21 6 -0.000000939 -0.000003169 0.000003142 22 6 0.000000168 -0.000002490 -0.000001299 23 6 0.000000333 -0.000000413 -0.000001403 24 6 0.000000114 0.000000717 -0.000000240 25 6 -0.000001453 -0.000000516 0.000004913 26 6 0.000000022 0.000000066 -0.000000126 27 6 0.000000116 0.000002638 0.000000294 28 6 -0.000000027 0.000001285 0.000000557 29 6 -0.000000018 0.000003882 0.000000880 30 6 -0.000000098 0.000003199 0.000001065 31 6 0.000000045 0.000004529 0.000001608 32 1 0.000000576 -0.000001976 -0.000002815 33 1 -0.000000539 -0.000001678 0.000001663 34 1 -0.000000372 -0.000003389 0.000000494 35 1 0.000000879 0.000002313 -0.000002757 36 1 0.000001036 0.000001337 -0.000003697 37 1 0.000001269 0.000000745 -0.000004748 38 1 -0.000000369 0.000001496 0.000001770 39 1 0.000000236 0.000002616 -0.000000128 40 1 0.000000305 -0.000003426 -0.000002187 41 1 0.000000393 0.000002625 -0.000000816 42 1 -0.000000969 -0.000004547 0.000002518 43 1 0.000000054 -0.000003438 -0.000001182 44 1 -0.000001483 0.000000362 0.000005930 45 1 0.000000038 -0.000001407 -0.000000534 46 1 0.000000186 0.000003131 0.000000182 47 1 -0.000000077 0.000000799 0.000000591 48 1 0.000000069 0.000005370 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.96D-11 DEPred=-2.19D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.21719532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88738 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24868 D15 -0.17876 0.00000 0.00000 0.00001 0.00001 -0.17875 D16 -0.02246 -0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 -0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13927 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03082 0.00000 0.00000 0.00004 0.00004 -3.03078 D90 0.11117 0.00000 0.00000 0.00004 0.00004 0.11120 D91 0.11727 0.00000 0.00000 0.00004 0.00004 0.11731 D92 -3.02394 0.00000 0.00000 0.00004 0.00004 -3.02390 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01343 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.580900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597316 2.605476 2 9 0 -3.552195 -0.914092 1.745981 3 9 0 -6.931270 -0.946169 -1.482596 4 8 0 -0.781812 0.289178 -1.229423 5 7 0 -2.155334 1.985558 0.792038 6 7 0 1.555548 -1.055263 0.244778 7 7 0 -1.943823 2.720318 -0.320334 8 7 0 -3.759619 3.467974 0.783484 9 7 0 8.629806 0.828553 -1.738322 10 6 0 -1.498920 -0.196719 -0.124169 11 6 0 -0.868843 -1.561529 0.269906 12 6 0 -1.356868 0.807935 1.038793 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773304 -2.487945 -0.938983 15 6 0 0.484340 -1.383568 0.891251 16 6 0 -3.928509 -0.752153 0.455805 17 6 0 -3.410410 -0.241544 -1.794937 18 6 0 2.646541 -0.947031 1.074616 19 6 0 -5.262376 -0.941261 0.156307 20 6 0 -4.740097 -0.422359 -2.148882 21 6 0 -3.247940 2.435167 1.424837 22 6 0 2.385732 -1.203356 2.393209 23 6 0 -5.644072 -0.769091 -1.162311 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930789 3.596651 -0.276141 26 6 0 5.115886 -0.571078 1.249854 27 6 0 4.002998 -0.208007 -0.854866 28 6 0 6.321954 -0.210254 0.681426 29 6 0 5.204975 0.153643 -1.433409 30 6 0 6.373612 0.155427 -0.667379 31 6 0 7.618527 0.527021 -1.258897 32 1 0 -1.530336 -1.997879 1.019776 33 1 0 -0.309791 1.097457 1.110595 34 1 0 -1.677505 0.381427 1.984438 35 1 0 -0.088050 -2.064633 -1.668715 36 1 0 -1.750474 -2.615719 -1.401892 37 1 0 -0.402009 -3.464950 -0.634804 38 1 0 -1.000102 1.231870 -1.316835 39 1 0 -2.680049 0.024179 -2.544448 40 1 0 -5.973703 -1.208766 0.922020 41 1 0 -5.077580 -0.298339 -3.166829 42 1 0 -3.619620 1.987743 2.331494 43 1 0 3.059519 -1.180696 3.232075 44 1 0 -3.048007 4.353600 -1.033100 45 1 0 5.093736 -0.861421 2.290925 46 1 0 3.092490 -0.211876 -1.435492 47 1 0 7.227140 -0.212480 1.271162 48 1 0 5.247047 0.436323 -2.475372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946623 3.356963 6.048020 2.974992 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828740 7 N 5.862482 4.479448 6.298302 2.843792 1.349808 8 N 7.011569 4.491317 5.888900 4.798320 2.184344 9 N 9.333277 12.789774 15.664038 9.440787 11.138251 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550781 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172323 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235073 9.913314 4.311660 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788279 3.378349 5.783901 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038299 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603871 11.055694 5.099752 6.617449 25 C 6.978947 4.982161 6.172244 4.057859 2.082776 26 C 4.700953 8.689041 12.358840 6.455207 7.721180 27 C 4.959419 8.021465 10.977119 4.825132 6.741593 28 C 6.071266 9.956279 13.448885 7.373214 8.757754 29 C 6.274979 9.377452 12.186075 5.991794 7.904598 30 C 6.752637 10.270823 13.375274 7.178710 8.844331 31 C 8.176438 11.657235 14.625899 8.403758 10.092672 32 H 2.792565 2.406217 6.044670 3.293906 4.038596 33 H 3.253347 3.868233 7.398988 2.520279 2.072735 34 H 3.180021 2.291221 6.433108 3.337616 2.055085 35 H 4.377386 4.998419 6.936516 2.492932 5.170398 36 H 4.823349 4.006350 5.443763 3.066998 5.113609 37 H 3.908469 4.700924 7.049416 3.819857 5.900684 38 H 5.137421 4.527602 6.320608 0.971575 2.519912 39 H 6.387575 4.477586 4.487982 2.324396 3.905698 40 H 6.925844 2.574771 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645761 2.961084 5.841417 4.859878 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570665 44 H 7.934106 5.977130 6.585540 4.657651 3.120195 45 H 4.433385 8.663248 12.603468 6.945416 7.931014 46 H 4.880081 7.400454 10.050729 3.911999 6.109850 47 H 6.772712 10.812575 14.442370 8.405230 9.648406 48 H 7.094058 9.852416 12.296678 6.158018 8.238407 6 7 8 9 10 6 N 0.000000 7 N 5.178799 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834717 12.916032 0.000000 10 C 3.194213 2.957284 4.400519 10.307655 0.000000 11 C 2.476814 4.454007 5.823766 9.998490 1.554026 12 C 3.547412 2.418460 3.593634 10.365637 1.543370 13 C 4.628598 3.288603 4.147160 11.729988 1.526363 14 C 2.979500 5.373904 6.881710 10.002828 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496479 4.074239 4.236198 12.846170 2.558862 17 C 5.429854 3.619110 4.531084 12.087808 2.539147 18 C 1.374995 6.038773 7.785622 6.845785 4.380057 19 C 6.819451 4.964589 4.700317 14.132041 3.846636 20 C 6.765007 4.586846 4.969386 13.434569 3.828264 21 C 6.053853 2.197193 1.319030 12.396275 3.519278 22 C 2.308005 6.442327 7.885295 7.758006 4.737196 23 C 7.341411 5.155263 5.028916 14.374555 4.311337 24 C 2.445362 6.791893 8.700629 5.379526 5.486830 25 C 6.483739 1.320611 1.351415 11.976964 4.057462 26 C 3.731035 7.945959 9.762481 4.820352 6.766369 27 C 2.813729 6.650225 8.743869 4.823101 5.550239 28 C 4.860384 8.826939 10.732097 3.501497 7.862267 29 C 4.194768 7.676722 9.811388 3.503990 6.839523 30 C 5.050895 8.710845 10.759198 2.586587 7.899104 31 C 6.443941 9.855455 11.928233 1.159075 9.216250 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977134 2.711328 4.198532 9.386428 2.147920 34 H 3.942477 3.294436 3.912066 10.968114 2.193712 35 H 2.716928 5.306391 7.078378 9.185662 2.804510 36 H 4.009530 5.447977 6.769332 10.941956 2.747256 37 H 3.226808 6.382291 7.832658 10.061093 3.485011 38 H 3.768416 2.024624 4.126311 9.647561 1.926691 39 H 5.185100 3.571817 4.909208 11.367043 2.702149 40 H 7.561206 5.763773 5.176220 14.983008 4.705574 41 H 7.497358 5.199544 5.614900 13.827615 4.698394 42 H 6.355834 3.221359 2.146397 12.959767 3.911461 43 H 3.346880 7.271241 8.608506 7.731107 5.745603 44 H 7.216751 2.096394 2.142592 12.218617 4.891956 45 H 4.091830 8.317137 9.969852 5.620910 7.052491 46 H 2.428333 5.933447 8.088050 5.642346 4.775023 47 H 5.825006 9.759135 11.597087 3.479686 8.836929 48 H 4.821951 7.846620 10.046447 3.484270 7.171958 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063836 1.389456 3.861829 4.479011 17 C 3.530652 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810381 20 C 4.704769 4.808444 2.431124 4.633136 6.120546 21 C 4.792447 2.524494 3.429981 5.995707 5.366318 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501146 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621387 8.269688 6.568710 4.715926 27 C 5.179959 5.774621 6.983536 5.293227 4.100222 28 C 7.328224 7.754271 9.364839 7.626027 5.958056 29 C 6.537152 7.042560 8.246556 6.554560 5.481920 30 C 7.501972 7.943368 9.359979 7.624932 6.283418 31 C 8.873260 9.269089 10.655303 8.922735 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530755 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878437 40 H 5.158419 5.039433 3.415549 5.669548 6.460481 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749431 6.231318 5.502957 43 H 4.934725 5.316917 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334590 6.779740 8.538664 6.892028 4.845437 46 H 4.519082 5.192194 6.137588 4.513465 3.686331 47 H 8.268457 8.647567 10.346990 8.606369 6.854278 48 H 6.995147 7.489936 8.494187 6.867056 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190241 6.804912 4.131269 4.812842 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870664 7.705523 1.466535 9.215926 9.074609 25 C 4.521425 4.155540 7.319576 5.120152 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057466 7.472850 2.471646 9.349187 8.840936 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370705 8.632018 3.747967 10.643846 9.987399 30 C 10.402832 9.856777 4.259227 11.716544 11.226897 31 C 11.743531 11.068672 5.686718 13.041332 12.426947 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594596 5.440141 5.706281 34 H 2.947667 4.204133 4.614104 4.235902 5.206715 35 H 4.580972 3.791789 4.031487 5.600564 4.956729 36 H 3.415809 2.923454 5.315200 4.191093 3.782416 37 H 4.580928 4.559248 4.307632 5.533357 5.510790 38 H 3.956535 2.865155 4.874900 5.005959 4.173289 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334765 4.694776 7.032596 4.001144 5.209398 43 H 7.531524 8.246990 2.209022 8.875338 9.505987 44 H 5.390810 4.671946 8.060213 5.861201 5.188249 45 H 9.207634 9.455106 2.734137 10.574121 10.798562 46 H 7.291318 6.512894 2.653293 8.536370 7.867824 47 H 11.198417 11.070649 4.643283 12.560336 12.448113 48 H 9.705416 8.710572 4.612886 10.921147 10.029307 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847659 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216024 8.073964 0.000000 26 C 8.889416 3.026678 11.028800 1.398222 9.189537 27 C 8.047330 3.762480 9.668262 1.398191 7.930179 28 C 9.956596 4.405712 12.120125 2.416766 10.051006 29 C 9.210141 4.942932 10.891590 2.416757 8.909782 30 C 10.106871 5.207367 12.063349 2.792942 9.928089 31 C 11.354452 6.611673 13.326131 4.220453 11.030707 32 H 4.771387 4.225302 4.816040 5.677280 5.910959 33 H 3.243600 3.768909 6.091358 4.607991 3.877968 34 H 2.645234 4.380471 5.192241 5.889976 4.125361 35 H 6.308975 4.833282 5.727499 4.808714 6.486182 36 H 5.978650 5.788416 4.315963 6.336006 6.422928 37 H 6.866792 4.696293 5.918205 5.337363 7.509300 38 H 3.743991 5.581991 5.059069 5.562392 3.225335 39 H 4.678738 7.179793 3.365265 7.308238 4.239179 40 H 4.578302 8.487907 2.155553 9.943328 5.812654 41 H 5.648277 9.350620 2.135559 9.735986 5.304313 42 H 1.077201 6.800821 4.889296 8.190630 3.140515 43 H 7.491636 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493813 5.744407 8.685455 1.076893 45 H 9.011169 2.731423 11.279800 2.155349 9.531906 46 H 7.442404 4.017647 8.758574 2.137561 7.220031 47 H 10.805598 5.067549 13.111052 3.397110 10.958427 48 H 9.558861 5.880370 11.036015 3.397147 9.038877 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484088 8.363947 33 H 5.678149 4.916037 6.773060 6.146168 6.979719 34 H 6.899061 6.377868 8.126456 7.687789 8.479605 35 H 6.150586 4.565751 7.074606 5.743886 6.905390 36 H 7.639320 6.260891 8.677014 7.486563 8.615075 37 H 6.509500 5.482717 7.585327 6.720882 7.682267 38 H 6.873414 5.226631 7.725625 6.299138 7.480119 39 H 8.690665 6.897225 9.565422 7.963967 9.247128 40 H 11.112745 10.182996 12.338480 11.505087 12.523713 41 H 11.112525 9.370711 12.031883 10.437431 11.729575 42 H 9.166601 8.548598 10.314496 9.767901 10.593172 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803748 8.399804 10.562412 9.268850 10.321110 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294463 3.328526 0.000000 34 H 9.846656 2.571640 1.773962 0.000000 35 H 8.141005 3.051660 4.215749 4.674944 0.000000 36 H 9.883089 2.508916 4.709122 4.522770 1.771593 37 H 8.980775 2.482550 4.885742 4.825137 1.768737 38 H 8.647597 4.021465 2.527254 3.475707 3.438399 39 H 10.390677 4.256084 4.486579 4.652261 3.442166 40 H 13.875088 4.513951 6.118343 4.702633 6.487320 41 H 12.865169 5.744478 6.555640 6.209520 5.500868 42 H 11.887833 4.687312 3.638430 2.544112 6.700404 43 H 6.623419 5.160313 4.587255 5.141617 5.891203 44 H 11.334401 6.845357 4.764003 5.173197 7.096413 45 H 4.572043 6.840007 5.867580 6.891177 6.631544 46 H 4.589354 5.530702 4.446620 5.899219 3.688216 47 H 2.664815 8.941154 7.651604 8.952887 8.098478 48 H 2.666825 8.004644 6.646406 8.236647 5.947163 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583693 2.405779 0.000000 40 H 5.021529 6.209496 5.975440 4.938088 0.000000 41 H 4.422091 6.188663 4.731791 2.497905 4.283760 42 H 6.214801 6.991696 4.554507 5.339775 4.212599 43 H 6.831469 5.670339 6.556949 8.231803 9.323960 44 H 7.098663 8.263757 3.744279 4.600375 6.581953 45 H 7.972307 6.748442 7.384624 9.197655 11.157184 46 H 5.406837 4.840983 4.341404 5.882832 9.420589 47 H 9.670487 8.509710 8.744792 10.619194 13.242988 48 H 7.709255 7.107704 6.403278 7.938104 11.838658 41 42 43 44 45 41 H 0.000000 42 H 6.130528 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505680 4.152652 9.280195 0.000000 45 H 11.556808 9.167440 2.264010 10.224166 0.000000 46 H 8.351948 8.005056 4.767167 7.662323 4.279379 47 H 13.080874 11.118340 4.706558 11.477689 2.452030 48 H 10.373802 10.204443 6.322577 9.286180 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333044613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934685098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3074 1648. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000003258 -0.000001947 2 9 0.000000139 -0.000003739 -0.000001375 3 9 0.000000371 -0.000000414 -0.000001919 4 8 -0.000000059 0.000001479 0.000000486 5 7 -0.000000835 -0.000001872 0.000002726 6 7 0.000000157 0.000000228 -0.000001134 7 7 -0.000000996 -0.000000038 0.000003802 8 7 -0.000001370 -0.000002257 0.000004741 9 7 -0.000000315 0.000005445 0.000002264 10 6 0.000000032 -0.000000389 -0.000000188 11 6 0.000000495 -0.000000683 -0.000002140 12 6 -0.000000439 -0.000002054 0.000001114 13 6 0.000000143 -0.000000385 -0.000000781 14 6 0.000000941 0.000001093 -0.000003406 15 6 0.000000480 -0.000001149 -0.000001908 16 6 0.000000349 -0.000001986 -0.000001411 17 6 0.000000197 0.000001301 -0.000000512 18 6 0.000000213 -0.000000479 -0.000000893 19 6 0.000000061 -0.000002136 -0.000001807 20 6 0.000000388 0.000001322 -0.000000919 21 6 -0.000001077 -0.000003295 0.000003186 22 6 0.000000091 -0.000002665 -0.000001219 23 6 0.000000507 -0.000000376 -0.000001444 24 6 0.000000126 0.000000736 -0.000000278 25 6 -0.000001210 -0.000000904 0.000004698 26 6 0.000000023 0.000000096 -0.000000123 27 6 0.000000057 0.000002579 0.000000341 28 6 -0.000000106 0.000001267 0.000000647 29 6 -0.000000019 0.000003854 0.000000822 30 6 -0.000000155 0.000003154 0.000001093 31 6 0.000000366 0.000004701 0.000001469 32 1 0.000000576 -0.000002000 -0.000002775 33 1 -0.000000556 -0.000001672 0.000001659 34 1 -0.000000369 -0.000003373 0.000000557 35 1 0.000000858 0.000002297 -0.000002741 36 1 0.000001042 0.000001339 -0.000003698 37 1 0.000001269 0.000000738 -0.000004751 38 1 -0.000000296 0.000001484 0.000001788 39 1 0.000000176 0.000002597 -0.000000060 40 1 0.000000314 -0.000003451 -0.000002108 41 1 0.000000393 0.000002626 -0.000000746 42 1 -0.000001022 -0.000004622 0.000002606 43 1 0.000000056 -0.000003452 -0.000001198 44 1 -0.000001525 0.000000383 0.000005981 45 1 0.000000043 -0.000001360 -0.000000523 46 1 0.000000176 0.000003111 0.000000152 47 1 -0.000000047 0.000000826 0.000000611 48 1 0.000000078 0.000005350 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000049 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 3.18D-11 DEPred=-8.58D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.75901219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55805 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 -0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05601 -0.00000 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03078 -0.00000 0.00000 -0.00007 -0.00007 -3.03085 D90 0.11120 -0.00000 0.00000 -0.00007 -0.00007 0.11114 D91 0.11731 -0.00000 0.00000 -0.00007 -0.00007 0.11723 D92 -3.02390 -0.00000 0.00000 -0.00007 -0.00007 -3.02397 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.758504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733186 -1.597285 2.605474 2 9 0 -3.552202 -0.914131 1.745969 3 9 0 -6.931260 -0.946175 -1.482626 4 8 0 -0.781812 0.289211 -1.229400 5 7 0 -2.155360 1.985555 0.792071 6 7 0 1.555555 -1.055255 0.244773 7 7 0 -1.943834 2.720338 -0.320284 8 7 0 -3.759661 3.467954 0.783510 9 7 0 8.629830 0.828481 -1.738347 10 6 0 -1.498924 -0.196706 -0.124158 11 6 0 -0.868838 -1.561516 0.269902 12 6 0 -1.356888 0.807934 1.038818 13 6 0 -2.968062 -0.400389 -0.484619 14 6 0 -0.773296 -2.487918 -0.938997 15 6 0 0.484346 -1.383554 0.891246 16 6 0 -3.928510 -0.752172 0.455793 17 6 0 -3.410405 -0.241514 -1.794936 18 6 0 2.646547 -0.947017 1.074611 19 6 0 -5.262375 -0.941286 0.156286 20 6 0 -4.740089 -0.422333 -2.148890 21 6 0 -3.247985 2.435139 1.424854 22 6 0 2.385735 -1.203332 2.393205 23 6 0 -5.644065 -0.769093 -1.162330 24 6 0 3.940042 -0.573321 0.493280 25 6 0 -2.930811 3.596658 -0.276096 26 6 0 5.115881 -0.570996 1.249868 27 6 0 4.003025 -0.208102 -0.854899 28 6 0 6.321953 -0.210190 0.681437 29 6 0 5.205005 0.153529 -1.433446 30 6 0 6.373628 0.155391 -0.667395 31 6 0 7.618548 0.526967 -1.258917 32 1 0 -1.530327 -1.997879 1.019769 33 1 0 -0.309814 1.097462 1.110634 34 1 0 -1.677532 0.381413 1.984456 35 1 0 -0.088049 -2.064593 -1.668727 36 1 0 -1.750467 -2.615695 -1.401903 37 1 0 -0.401991 -3.464924 -0.634831 38 1 0 -1.000099 1.231905 -1.316796 39 1 0 -2.680043 0.024230 -2.544438 40 1 0 -5.973702 -1.208812 0.921992 41 1 0 -5.077568 -0.298295 -3.166836 42 1 0 -3.619679 1.987693 2.331495 43 1 0 3.059522 -1.180674 3.232072 44 1 0 -3.048022 4.353621 -1.033042 45 1 0 5.093718 -0.861256 2.290962 46 1 0 3.092528 -0.212030 -1.435542 47 1 0 7.227126 -0.212353 1.271190 48 1 0 5.247092 0.436133 -2.475429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710926 4.673638 0.000000 4 O 4.534352 4.239801 6.277421 0.000000 5 N 4.946601 3.356973 6.048017 2.974989 0.000000 6 N 2.557928 5.325662 8.661514 3.073119 4.828763 7 N 5.862453 4.479466 6.298316 2.843794 1.349808 8 N 7.011552 4.491329 5.888884 4.798311 2.184344 9 N 9.333280 12.789802 15.664045 9.440808 11.138319 10 C 3.794051 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130227 6.340581 2.383416 3.809135 12 C 3.550760 2.878363 6.364606 2.396790 1.444033 13 C 4.967944 2.362345 4.123208 2.410380 2.825446 14 C 3.952972 4.172309 6.371265 2.792285 4.991859 15 C 1.745331 4.152665 7.798576 2.983026 4.281212 16 C 5.202571 1.353659 3.579332 3.718341 3.279069 17 C 6.194438 3.607011 3.604234 2.740620 3.636973 18 C 2.535220 6.235085 9.913317 4.311656 5.633659 19 C 6.509655 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596520 21 C 5.788266 3.378354 5.783878 4.210948 1.340288 22 C 1.712068 5.980104 10.094285 5.038285 5.775307 23 C 7.453293 3.585406 1.338215 4.976546 4.855803 24 C 3.974141 7.603887 11.055697 5.099755 6.617481 25 C 6.978922 4.982178 6.172248 4.057855 2.082776 26 C 4.700953 8.689046 12.358839 6.455193 7.721170 27 C 4.959421 8.021499 10.977130 4.825168 6.741687 28 C 6.071266 9.956289 13.448884 7.373207 8.757760 29 C 6.274982 9.377487 12.186087 5.991830 7.904696 30 C 6.752639 10.270847 13.375280 7.178725 8.844387 31 C 8.176441 11.657262 14.625906 8.403777 10.092736 32 H 2.792566 2.406212 6.044679 3.293906 4.038596 33 H 3.253315 3.868234 7.398986 2.520280 2.072735 34 H 3.180010 2.291222 6.433103 3.337617 2.055085 35 H 4.377396 4.998406 6.936500 2.492932 5.170396 36 H 4.823356 4.006329 5.443752 3.067007 5.113606 37 H 3.908488 4.700912 7.049412 3.819857 5.900684 38 H 5.137391 4.527608 6.320618 0.971575 2.519908 39 H 6.387569 4.477586 4.487982 2.324396 3.905685 40 H 6.925847 2.574770 2.601554 5.816208 4.980019 41 H 8.292876 5.180893 2.586984 4.748930 5.424778 42 H 5.645756 2.961077 5.841376 4.859867 2.124632 43 H 2.445001 6.781920 11.049846 6.068043 6.570662 44 H 7.934079 5.977149 6.585553 4.657648 3.120195 45 H 4.433384 8.663240 12.603463 6.945386 7.930961 46 H 4.880086 7.400499 10.050747 3.912065 6.109989 47 H 6.772711 10.812577 14.442365 8.405214 9.648389 48 H 7.094062 9.852461 12.296694 6.158073 8.238541 6 7 8 9 10 6 N 0.000000 7 N 5.178814 0.000000 8 N 7.000084 2.252669 0.000000 9 N 7.584629 10.834777 12.916116 0.000000 10 C 3.194222 2.957289 4.400514 10.307680 0.000000 11 C 2.476815 4.454011 5.823763 9.998492 1.554026 12 C 3.547436 2.418461 3.593634 10.365694 1.543369 13 C 4.628603 3.288615 4.147150 11.730006 1.526363 14 C 2.979493 5.373909 6.881701 10.002812 2.537745 15 C 1.293521 4.919938 6.446730 8.840632 2.524482 16 C 5.496486 4.074256 4.236197 12.846191 2.558862 17 C 5.429857 3.619116 4.531061 12.087818 2.539147 18 C 1.374995 6.038776 7.785641 6.845787 4.380062 19 C 6.819456 4.964607 4.700314 14.132058 3.846636 20 C 6.765009 4.586854 4.969360 13.434575 3.828263 21 C 6.053878 2.197193 1.319030 12.396357 3.519270 22 C 2.308005 6.442311 7.885298 7.758009 4.737192 23 C 7.341413 5.155277 5.028900 14.374565 4.311336 24 C 2.445363 6.791912 8.700664 5.379527 5.486841 25 C 6.483755 1.320611 1.351415 11.977036 4.057462 26 C 3.731038 7.945931 9.762471 4.820352 6.766364 27 C 2.813727 6.650316 8.743973 4.823101 5.550275 28 C 4.860387 8.826928 10.732106 3.501498 7.862269 29 C 4.194767 7.676818 9.811501 3.503990 6.839559 30 C 5.050896 8.710890 10.759263 2.586587 7.899124 31 C 6.443943 9.855509 11.928309 1.159075 9.216273 32 H 3.318406 4.922225 5.907713 10.900655 2.133958 33 H 2.977165 2.711323 4.198533 9.386495 2.147921 34 H 3.942507 3.294437 3.912067 10.968174 2.193712 35 H 2.716924 5.306392 7.078366 9.185648 2.804508 36 H 4.009525 5.447985 6.769319 10.941942 2.747256 37 H 3.226793 6.382295 7.832651 10.061057 3.485010 38 H 3.768417 2.024625 4.126304 9.647589 1.926692 39 H 5.185101 3.571815 4.909180 11.367050 2.702150 40 H 7.561211 5.763793 5.176224 14.983027 4.705573 41 H 7.497358 5.199548 5.614868 13.827616 4.698394 42 H 6.355863 3.221359 2.146397 12.959856 3.911449 43 H 3.346880 7.271223 8.608510 7.731112 5.745598 44 H 7.216763 2.096394 2.142592 12.218686 4.891958 45 H 4.091837 8.317064 9.969793 5.620910 7.052472 46 H 2.428327 5.933593 8.088199 5.642346 4.775081 47 H 5.825010 9.759097 11.597068 3.479687 8.836922 48 H 4.821948 7.846761 10.046602 3.484271 7.172007 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866102 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861817 4.479013 17 C 3.530655 3.653551 1.392063 3.568376 4.867126 18 C 3.658291 4.371341 5.852677 4.257267 2.213436 19 C 4.438554 4.369378 2.442786 4.872735 5.810385 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792443 2.524494 3.429966 5.995696 5.366325 22 C 3.902430 4.459460 6.131046 4.767936 2.429741 23 C 5.047972 5.070696 2.785001 5.169974 6.492469 24 C 4.914444 5.501177 6.979118 5.285136 3.571651 25 C 5.581810 3.461678 4.002655 6.489712 6.150487 26 C 6.144780 6.621384 8.269684 6.568723 4.715928 27 C 5.179957 5.774700 6.983561 5.293191 4.100221 28 C 7.328227 7.754282 9.364840 7.626035 5.958058 29 C 6.537152 7.042640 8.246582 6.554526 5.481920 30 C 7.501974 7.943416 9.359993 7.624919 6.283420 31 C 8.873262 9.269142 10.655320 8.922720 7.692213 32 H 1.090999 2.811233 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155810 2.614243 34 H 2.714526 1.085801 2.893616 4.194911 2.997320 35 H 2.149651 4.146343 3.530745 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419911 2.688825 3.745832 3.730905 39 H 3.703453 3.899315 2.122760 3.538928 4.878436 40 H 5.158416 5.039432 3.415549 5.669533 6.460484 41 H 5.578558 5.723175 3.413902 5.318315 6.969986 42 H 4.941071 2.860606 3.749405 6.231301 5.502967 43 H 4.934724 5.316916 7.124212 5.813536 3.485995 44 H 6.437030 4.441220 4.786206 7.210400 7.006831 45 H 6.334597 6.779703 8.538650 6.892062 4.845442 46 H 4.519079 5.192311 6.137628 4.513404 3.686329 47 H 8.268462 8.647560 10.346984 8.606386 6.854280 48 H 6.995144 7.490041 8.494224 6.867006 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606987 6.739340 0.000000 19 C 1.380096 2.779701 7.962060 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190215 6.804936 4.131256 4.812813 22 C 6.620181 7.215321 1.368360 7.972833 8.486339 23 C 2.358334 2.380707 8.588935 1.383505 1.382286 24 C 7.870674 7.705525 1.466535 9.215935 9.074610 25 C 4.521436 4.155532 7.319584 5.120164 4.788855 26 C 9.080990 9.059633 2.503941 10.442281 10.426591 27 C 8.057492 7.472867 2.471647 9.349208 8.840948 28 C 10.267261 10.042519 3.769099 11.619248 11.420356 29 C 9.370732 8.632035 3.747968 10.643868 9.987411 30 C 10.402850 9.856784 4.259228 11.716558 11.226901 31 C 11.743551 11.068681 5.686720 13.041348 12.426952 32 H 2.760641 3.813408 4.307388 3.973686 4.777585 33 H 4.116421 4.455206 3.594616 5.440141 5.706278 34 H 2.947665 4.204128 4.614130 4.235899 5.206709 35 H 4.580958 3.791780 4.031488 5.600548 4.956717 36 H 3.415791 2.923458 5.315199 4.191074 3.782416 37 H 4.580919 4.559251 4.307625 5.533349 5.510792 38 H 3.956543 2.865163 4.874890 5.005969 4.173298 39 H 3.341087 1.079724 6.512557 3.859349 2.144684 40 H 2.146781 3.858477 8.625573 1.078824 3.401567 41 H 3.827503 2.159807 8.835874 3.389798 1.079580 42 H 3.334741 4.694741 7.032629 4.001112 5.209356 43 H 7.531529 8.246986 2.209022 8.875344 9.505986 44 H 5.390826 4.671945 8.060216 5.861220 5.188251 45 H 9.207624 9.455091 2.734138 10.574115 10.798551 46 H 7.291356 6.512924 2.653295 8.536401 7.867845 47 H 11.198415 11.070640 4.643284 12.560334 12.448104 48 H 9.705452 8.710599 4.612887 10.921177 10.029326 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764643 8.792502 0.000000 24 C 7.847700 2.534265 9.728026 0.000000 25 C 2.083977 7.644000 5.216027 8.073988 0.000000 26 C 8.889416 3.026676 11.028798 1.398222 9.189513 27 C 8.047431 3.762484 9.668276 1.398191 7.930277 28 C 9.956613 4.405711 12.120125 2.416767 10.050999 29 C 9.210248 4.942936 10.891605 2.416758 8.909888 30 C 10.106938 5.207369 12.063357 2.792943 9.928143 31 C 11.354528 6.611676 13.326140 4.220454 11.030771 32 H 4.771383 4.225301 4.816048 5.677279 5.910961 33 H 3.243603 3.768903 6.091356 4.608028 3.877966 34 H 2.645235 4.380483 5.192236 5.890013 4.125361 35 H 6.308964 4.833288 5.727484 4.808710 6.486175 36 H 5.978633 5.788418 4.315952 6.336001 6.422926 37 H 6.866784 4.696298 5.918201 5.337346 7.509298 38 H 3.743983 5.581967 5.059079 5.562392 3.225331 39 H 4.678710 7.179786 3.365266 7.308237 4.239163 40 H 4.578294 8.487914 2.155553 9.943338 5.812671 41 H 5.648244 9.350617 2.135559 9.735985 5.304300 42 H 1.077201 6.800842 4.889256 8.190678 3.140516 43 H 7.491647 1.076197 9.758719 2.940267 8.426994 44 H 3.124390 8.493798 5.744419 8.685474 1.076893 45 H 9.011125 2.731417 11.279792 2.155350 9.531833 46 H 7.442545 4.017653 8.758597 2.137561 7.220182 47 H 10.805590 5.067546 13.111047 3.397111 10.958391 48 H 9.559004 5.880374 11.036036 3.397147 9.039030 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801545 6.110291 8.060309 7.484084 8.363946 33 H 5.678143 4.916137 6.773072 6.146266 6.979777 34 H 6.899069 6.377946 8.126475 7.687867 8.479657 35 H 6.150603 4.565716 7.074617 5.743853 6.905380 36 H 7.639334 6.260861 8.677022 7.486534 8.615065 37 H 6.509518 5.482653 7.585333 6.720818 7.682237 38 H 6.873385 5.226683 7.725607 6.299192 7.480137 39 H 8.690654 6.897240 9.565414 7.963982 9.247132 40 H 11.112747 10.183017 12.338486 11.505110 12.523728 41 H 11.112518 9.370719 12.031876 10.437438 11.729576 42 H 9.166614 8.548698 10.314525 9.768009 10.593246 43 H 2.920523 4.305743 4.253355 5.305681 5.289065 44 H 9.803715 8.399900 10.562397 9.268956 10.321159 45 H 1.081027 3.393032 2.126739 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294527 3.328520 0.000000 34 H 9.846713 2.571637 1.773962 0.000000 35 H 8.140993 3.051660 4.215759 4.674949 0.000000 36 H 9.883077 2.508915 4.709126 4.522765 1.771593 37 H 8.980742 2.482551 4.885746 4.825140 1.768737 38 H 8.647622 4.021465 2.527248 3.475704 3.438399 39 H 10.390683 4.256095 4.486576 4.652257 3.442162 40 H 13.875105 4.513953 6.118342 4.702629 6.487302 41 H 12.865170 5.744491 6.555636 6.209514 5.500858 42 H 11.887916 4.687303 3.638436 2.544113 6.700389 43 H 6.623423 5.160312 4.587246 5.141628 5.891209 44 H 11.334462 6.845362 4.764000 5.173198 7.096407 45 H 4.572043 6.840015 5.867530 6.891153 6.631581 46 H 4.589354 5.530695 4.446765 5.899324 3.688148 47 H 2.664816 8.941158 7.651593 8.952890 8.098500 48 H 2.666826 8.004637 6.646534 8.236746 5.947111 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921011 4.783619 0.000000 39 H 3.023029 4.583701 2.405784 0.000000 40 H 5.021506 6.209484 5.975450 4.938089 0.000000 41 H 4.422096 6.188668 4.731799 2.497905 4.283761 42 H 6.214773 6.991684 4.554497 5.339741 4.212573 43 H 6.831472 5.670344 6.556924 8.231796 9.323969 44 H 7.098667 8.263758 3.744277 4.600364 6.581977 45 H 7.972338 6.748494 7.384568 9.197637 11.157179 46 H 5.406786 4.840880 4.341502 5.882860 9.420619 47 H 9.670505 8.509734 8.744757 10.619180 13.242988 48 H 7.709211 7.107614 6.403364 7.938128 11.838687 41 42 43 44 45 41 H 0.000000 42 H 6.130484 0.000000 43 H 10.389266 7.447235 0.000000 44 H 5.505675 4.152652 9.280178 0.000000 45 H 11.556797 9.167412 2.263994 10.224083 0.000000 46 H 8.351964 8.005190 4.767177 7.662475 4.279379 47 H 13.080863 11.118347 4.706552 11.477642 2.452028 48 H 10.373815 10.204581 6.322586 9.286339 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7324527715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6926168135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2432 868. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3447 2643. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003638 -0.000002128 2 9 0.000000057 -0.000003710 -0.000001662 3 9 0.000000585 -0.000000394 -0.000001814 4 8 0.000000065 0.000001406 0.000000472 5 7 -0.000000768 -0.000001885 0.000002664 6 7 0.000000654 0.000000186 -0.000001169 7 7 -0.000000993 -0.000000604 0.000003709 8 7 -0.000001401 -0.000002717 0.000004401 9 7 0.000000084 0.000005675 0.000002106 10 6 0.000000053 -0.000000320 -0.000000435 11 6 0.000000493 -0.000000707 -0.000002091 12 6 -0.000000419 -0.000001753 0.000001190 13 6 0.000000204 -0.000000365 -0.000000647 14 6 0.000000956 0.000000944 -0.000003426 15 6 0.000000116 -0.000000961 -0.000001438 16 6 -0.000000079 -0.000002166 -0.000001066 17 6 0.000000276 0.000001285 -0.000000588 18 6 0.000000198 -0.000000692 -0.000000925 19 6 0.000000622 -0.000002065 -0.000001522 20 6 0.000000251 0.000001307 -0.000000925 21 6 -0.000001021 -0.000002948 0.000003343 22 6 0.000000269 -0.000002204 -0.000001494 23 6 0.000000101 -0.000000410 -0.000001665 24 6 0.000000084 0.000000681 -0.000000178 25 6 -0.000001409 -0.000000284 0.000005290 26 6 -0.000000076 0.000000037 -0.000000176 27 6 0.000000218 0.000002685 0.000000299 28 6 0.000000079 0.000001325 0.000000459 29 6 -0.000000006 0.000003908 0.000000937 30 6 0.000000023 0.000003280 0.000000990 31 6 -0.000000577 0.000004234 0.000001880 32 1 0.000000562 -0.000001957 -0.000002857 33 1 -0.000000535 -0.000001672 0.000001672 34 1 -0.000000403 -0.000003431 0.000000493 35 1 0.000000899 0.000002330 -0.000002775 36 1 0.000001038 0.000001336 -0.000003690 37 1 0.000001264 0.000000761 -0.000004742 38 1 -0.000000444 0.000001470 0.000001781 39 1 0.000000253 0.000002623 -0.000000111 40 1 0.000000254 -0.000003419 -0.000002214 41 1 0.000000401 0.000002614 -0.000000820 42 1 -0.000000964 -0.000004512 0.000002576 43 1 0.000000033 -0.000003422 -0.000001181 44 1 -0.000001439 0.000000293 0.000005921 45 1 0.000000040 -0.000001432 -0.000000559 46 1 0.000000220 0.000003140 0.000000200 47 1 -0.000000119 0.000000782 0.000000568 48 1 0.000000064 0.000005368 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000072 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.32D-11 DEPred=-2.76D-11 R=-8.41D-01 Trust test=-8.41D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52597 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.13020704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39101 0.60899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55805 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 -0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 0.00000 2.64056 R50 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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=-4.210379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597303 2.605475 2 9 0 -3.552198 -0.914108 1.745977 3 9 0 -6.931266 -0.946172 -1.482608 4 8 0 -0.781812 0.289191 -1.229414 5 7 0 -2.155345 1.985557 0.792051 6 7 0 1.555551 -1.055260 0.244776 7 7 0 -1.943828 2.720326 -0.320314 8 7 0 -3.759636 3.467966 0.783494 9 7 0 8.629815 0.828524 -1.738332 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269904 12 6 0 -1.356876 0.807935 1.038803 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487934 -0.938988 15 6 0 0.484343 -1.383562 0.891249 16 6 0 -3.928509 -0.752161 0.455800 17 6 0 -3.410408 -0.241532 -1.794936 18 6 0 2.646543 -0.947025 1.074614 19 6 0 -5.262376 -0.941271 0.156299 20 6 0 -4.740094 -0.422349 -2.148885 21 6 0 -3.247958 2.435156 1.424844 22 6 0 2.385733 -1.203346 2.393207 23 6 0 -5.644069 -0.769092 -1.162319 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930798 3.596654 -0.276123 26 6 0 5.115884 -0.571046 1.249859 27 6 0 4.003009 -0.208045 -0.854879 28 6 0 6.321954 -0.210229 0.681430 29 6 0 5.204987 0.153598 -1.433424 30 6 0 6.373618 0.155412 -0.667385 31 6 0 7.618536 0.526999 -1.258905 32 1 0 -1.530332 -1.997879 1.019773 33 1 0 -0.309801 1.097459 1.110611 34 1 0 -1.677516 0.381422 1.984445 35 1 0 -0.088050 -2.064617 -1.668720 36 1 0 -1.750471 -2.615710 -1.401897 37 1 0 -0.402001 -3.464940 -0.634814 38 1 0 -1.000101 1.231884 -1.316820 39 1 0 -2.680046 0.024200 -2.544444 40 1 0 -5.973702 -1.208785 0.922009 41 1 0 -5.077575 -0.298322 -3.166832 42 1 0 -3.619644 1.987724 2.331495 43 1 0 3.059520 -1.180686 3.232074 44 1 0 -3.048013 4.353608 -1.033077 45 1 0 5.093729 -0.861356 2.290940 46 1 0 3.092505 -0.211937 -1.435511 47 1 0 7.227135 -0.212430 1.271173 48 1 0 5.247065 0.436248 -2.475394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534364 4.239801 6.277420 0.000000 5 N 4.946614 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325657 8.661513 3.073118 4.828749 7 N 5.862470 4.479456 6.298307 2.843793 1.349808 8 N 7.011562 4.491322 5.888894 4.798316 2.184344 9 N 9.333278 12.789786 15.664041 9.440795 11.138278 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550772 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172317 6.371270 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235078 9.913315 4.311659 5.633649 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788274 3.378351 5.783892 4.210953 1.340288 22 C 1.712068 5.980099 10.094283 5.038293 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055695 5.099753 6.617462 25 C 6.978937 4.982168 6.172246 4.057857 2.082776 26 C 4.700953 8.689043 12.358840 6.455202 7.721177 27 C 4.959419 8.021479 10.977123 4.825146 6.741631 28 C 6.071266 9.956283 13.448885 7.373211 8.757757 29 C 6.274980 9.377466 12.186080 5.991809 7.904637 30 C 6.752638 10.270833 13.375276 7.178716 8.844354 31 C 8.176439 11.657246 14.625902 8.403765 10.092698 32 H 2.792565 2.406215 6.044674 3.293906 4.038596 33 H 3.253334 3.868234 7.398987 2.520279 2.072735 34 H 3.180017 2.291221 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936510 2.492932 5.170397 36 H 4.823352 4.006342 5.443759 3.067002 5.113608 37 H 3.908476 4.700919 7.049414 3.819857 5.900684 38 H 5.137409 4.527604 6.320612 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905693 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645759 2.961082 5.841401 4.859874 2.124633 43 H 2.445002 6.781914 11.049843 6.068052 6.570664 44 H 7.934095 5.977138 6.585545 4.657649 3.120195 45 H 4.433385 8.663245 12.603466 6.945404 7.930993 46 H 4.880083 7.400472 10.050736 3.912025 6.109905 47 H 6.772712 10.812576 14.442368 8.405224 9.648400 48 H 7.094060 9.852434 12.296685 6.158040 8.238460 6 7 8 9 10 6 N 0.000000 7 N 5.178805 0.000000 8 N 7.000071 2.252669 0.000000 9 N 7.584628 10.834741 12.916066 0.000000 10 C 3.194217 2.957286 4.400517 10.307665 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547422 2.418461 3.593634 10.365660 1.543370 13 C 4.628600 3.288608 4.147156 11.729995 1.526363 14 C 2.979497 5.373906 6.881707 10.002821 2.537746 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496482 4.074246 4.236198 12.846178 2.558862 17 C 5.429855 3.619112 4.531075 12.087813 2.539147 18 C 1.374995 6.038774 7.785630 6.845786 4.380059 19 C 6.819453 4.964596 4.700316 14.132048 3.846636 20 C 6.765008 4.586849 4.969376 13.434572 3.828263 21 C 6.053863 2.197193 1.319030 12.396308 3.519275 22 C 2.308005 6.442321 7.885296 7.758007 4.737195 23 C 7.341412 5.155269 5.028910 14.374559 4.311337 24 C 2.445362 6.791901 8.700643 5.379526 5.486835 25 C 6.483745 1.320611 1.351415 11.976993 4.057462 26 C 3.731036 7.945949 9.762477 4.820352 6.766367 27 C 2.813728 6.650261 8.743911 4.823101 5.550253 28 C 4.860385 8.826935 10.732101 3.501497 7.862268 29 C 4.194768 7.676760 9.811433 3.503990 6.839537 30 C 5.050895 8.710864 10.759224 2.586587 7.899112 31 C 6.443942 9.855477 11.928264 1.159075 9.216259 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977147 2.711326 4.198532 9.386455 2.147921 34 H 3.942489 3.294437 3.912066 10.968138 2.193712 35 H 2.716927 5.306391 7.078373 9.185656 2.804509 36 H 4.009528 5.447980 6.769327 10.941950 2.747256 37 H 3.226802 6.382292 7.832655 10.061078 3.485010 38 H 3.768416 2.024624 4.126308 9.647573 1.926692 39 H 5.185100 3.571816 4.909197 11.367046 2.702149 40 H 7.561208 5.763781 5.176222 14.983016 4.705574 41 H 7.497359 5.199545 5.614888 13.827616 4.698394 42 H 6.355846 3.221359 2.146397 12.959802 3.911457 43 H 3.346880 7.271234 8.608507 7.731109 5.745601 44 H 7.216756 2.096394 2.142592 12.218645 4.891956 45 H 4.091832 8.317109 9.969829 5.620910 7.052484 46 H 2.428330 5.933504 8.088109 5.642346 4.775046 47 H 5.825008 9.759121 11.597080 3.479687 8.836927 48 H 4.821950 7.846676 10.046508 3.484271 7.171977 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479012 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872742 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429975 5.995702 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914443 5.501159 6.979114 5.285140 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144778 6.621386 8.269687 6.568715 4.715926 27 C 5.179958 5.774652 6.983546 5.293213 4.100222 28 C 7.328225 7.754276 9.364840 7.626030 5.958057 29 C 6.537152 7.042592 8.246566 6.554547 5.481920 30 C 7.501973 7.943387 9.359985 7.624926 6.283419 31 C 8.873261 9.269110 10.655310 8.922729 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893618 4.194910 2.997312 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158418 5.039433 3.415549 5.669542 6.460483 41 H 5.578555 5.723178 3.413903 5.318314 6.969986 42 H 4.941075 2.860607 3.749421 6.231311 5.502961 43 H 4.934725 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334593 6.779726 8.538658 6.892041 4.845439 46 H 4.519081 5.192240 6.137604 4.513441 3.686330 47 H 8.268459 8.647565 10.346988 8.606375 6.854279 48 H 6.995146 7.489978 8.494202 6.867036 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190231 6.804922 4.131264 4.812831 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870668 7.705524 1.466535 9.215929 9.074609 25 C 4.521430 4.155537 7.319579 5.120157 4.788859 26 C 9.080990 9.059637 2.503940 10.442281 10.426595 27 C 8.057476 7.472856 2.471646 9.349195 8.840940 28 C 10.267258 10.042522 3.769099 11.619246 11.420358 29 C 9.370716 8.632025 3.747967 10.643854 9.987404 30 C 10.402839 9.856780 4.259227 11.716549 11.226899 31 C 11.743539 11.068676 5.686719 13.041338 12.426949 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594604 5.440141 5.706280 34 H 2.947666 4.204131 4.614114 4.235901 5.206712 35 H 4.580967 3.791786 4.031487 5.600558 4.956725 36 H 3.415802 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559249 4.307629 5.533354 5.510791 38 H 3.956538 2.865158 4.874896 5.005963 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694762 7.032610 4.001132 5.209382 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390817 4.671945 8.060214 5.861208 5.188249 45 H 9.207630 9.455100 2.734137 10.574119 10.798558 46 H 7.291333 6.512906 2.653294 8.536382 7.867832 47 H 11.198417 11.070646 4.643284 12.560335 12.448109 48 H 9.705430 8.710583 4.612886 10.921159 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764657 8.792500 0.000000 24 C 7.847676 2.534264 9.728023 0.000000 25 C 2.083977 7.644005 5.216025 8.073974 0.000000 26 C 8.889417 3.026677 11.028799 1.398222 9.189528 27 C 8.047370 3.762482 9.668268 1.398191 7.930218 28 C 9.956603 4.405711 12.120125 2.416767 10.051004 29 C 9.210183 4.942933 10.891596 2.416757 8.909824 30 C 10.106898 5.207368 12.063353 2.792942 9.928111 31 C 11.354482 6.611675 13.326135 4.220453 11.030733 32 H 4.771386 4.225302 4.816043 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.608006 3.877967 34 H 2.645235 4.380476 5.192239 5.889991 4.125361 35 H 6.308971 4.833284 5.727493 4.808712 6.486179 36 H 5.978643 5.788417 4.315959 6.336004 6.422927 37 H 6.866789 4.696295 5.918203 5.337356 7.509299 38 H 3.743988 5.581981 5.059072 5.562393 3.225333 39 H 4.678727 7.179791 3.365265 7.308238 4.239172 40 H 4.578300 8.487910 2.155553 9.943332 5.812661 41 H 5.648264 9.350619 2.135559 9.735986 5.304308 42 H 1.077201 6.800830 4.889280 8.190650 3.140515 43 H 7.491641 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493807 5.744412 8.685463 1.076893 45 H 9.011152 2.731421 11.279797 2.155349 9.531878 46 H 7.442460 4.017649 8.758583 2.137561 7.220091 47 H 10.805596 5.067548 13.111050 3.397111 10.958414 48 H 9.558918 5.880371 11.036023 3.397147 9.038938 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427513 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678147 4.916077 6.773065 6.146207 6.979743 34 H 6.899065 6.377899 8.126464 7.687820 8.479626 35 H 6.150592 4.565737 7.074610 5.743873 6.905386 36 H 7.639325 6.260879 8.677017 7.486551 8.615071 37 H 6.509507 5.482692 7.585329 6.720856 7.682255 38 H 6.873403 5.226652 7.725618 6.299159 7.480126 39 H 8.690661 6.897231 9.565419 7.963973 9.247130 40 H 11.112746 10.183004 12.338482 11.505096 12.523719 41 H 11.112522 9.370714 12.031880 10.437434 11.729576 42 H 9.166607 8.548638 10.314508 9.767944 10.593202 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803736 8.399842 10.562406 9.268892 10.321130 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294489 3.328523 0.000000 34 H 9.846679 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215753 4.674946 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980762 2.482551 4.885744 4.825138 1.768737 38 H 8.647608 4.021465 2.527252 3.475706 3.438399 39 H 10.390679 4.256089 4.486577 4.652259 3.442164 40 H 13.875095 4.513952 6.118342 4.702632 6.487313 41 H 12.865169 5.744483 6.555638 6.209518 5.500864 42 H 11.887866 4.687309 3.638432 2.544113 6.700398 43 H 6.623421 5.160313 4.587251 5.141621 5.891206 44 H 11.334426 6.845359 4.764002 5.173197 7.096410 45 H 4.572043 6.840010 5.867561 6.891168 6.631559 46 H 4.589354 5.530700 4.446677 5.899261 3.688189 47 H 2.664816 8.941155 7.651600 8.952889 8.098487 48 H 2.666825 8.004641 6.646457 8.236686 5.947142 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583696 2.405781 0.000000 40 H 5.021520 6.209491 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283761 42 H 6.214790 6.991692 4.554503 5.339761 4.212589 43 H 6.831470 5.670341 6.556939 8.231800 9.323964 44 H 7.098664 8.263757 3.744278 4.600371 6.581963 45 H 7.972319 6.748462 7.384602 9.197648 11.157182 46 H 5.406817 4.840942 4.341443 5.882843 9.420601 47 H 9.670494 8.509719 8.744779 10.619189 13.242988 48 H 7.709238 7.107668 6.403313 7.938114 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130511 0.000000 43 H 10.389268 7.447221 0.000000 44 H 5.505677 4.152652 9.280188 0.000000 45 H 11.556804 9.167430 2.264003 10.224134 0.000000 46 H 8.351955 8.005110 4.767171 7.662383 4.279379 47 H 13.080870 11.118343 4.706555 11.477671 2.452030 48 H 10.373807 10.204498 6.322580 9.286243 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329420409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931060872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1452 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 4.93D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003395 -0.000001973 2 9 0.000000114 -0.000003723 -0.000001478 3 9 0.000000465 -0.000000403 -0.000001879 4 8 -0.000000004 0.000001410 0.000000483 5 7 -0.000000893 -0.000001909 0.000002801 6 7 0.000000291 0.000000204 -0.000001191 7 7 -0.000000921 -0.000000223 0.000003715 8 7 -0.000001337 -0.000002522 0.000004668 9 7 -0.000000178 0.000005517 0.000002209 10 6 0.000000039 -0.000000381 -0.000000245 11 6 0.000000458 -0.000000683 -0.000002159 12 6 -0.000000420 -0.000001983 0.000001147 13 6 0.000000168 -0.000000382 -0.000000689 14 6 0.000000955 0.000001055 -0.000003417 15 6 0.000000428 -0.000001060 -0.000001763 16 6 0.000000140 -0.000002051 -0.000001337 17 6 0.000000223 0.000001294 -0.000000533 18 6 0.000000111 -0.000000568 -0.000000952 19 6 0.000000289 -0.000002103 -0.000001731 20 6 0.000000303 0.000001308 -0.000000908 21 6 -0.000001088 -0.000003119 0.000003236 22 6 0.000000130 -0.000002522 -0.000001209 23 6 0.000000372 -0.000000398 -0.000001466 24 6 0.000000176 0.000000732 -0.000000244 25 6 -0.000001342 -0.000000637 0.000004915 26 6 0.000000053 0.000000083 -0.000000111 27 6 0.000000109 0.000002629 0.000000255 28 6 -0.000000034 0.000001319 0.000000497 29 6 0.000000087 0.000003874 0.000000898 30 6 -0.000000005 0.000003226 0.000001015 31 6 -0.000000127 0.000004493 0.000001691 32 1 0.000000570 -0.000001985 -0.000002797 33 1 -0.000000542 -0.000001664 0.000001664 34 1 -0.000000377 -0.000003377 0.000000504 35 1 0.000000866 0.000002303 -0.000002743 36 1 0.000001041 0.000001337 -0.000003693 37 1 0.000001269 0.000000740 -0.000004746 38 1 -0.000000355 0.000001517 0.000001777 39 1 0.000000221 0.000002614 -0.000000096 40 1 0.000000309 -0.000003435 -0.000002162 41 1 0.000000393 0.000002626 -0.000000791 42 1 -0.000000972 -0.000004561 0.000002537 43 1 0.000000052 -0.000003441 -0.000001188 44 1 -0.000001488 0.000000357 0.000005945 45 1 0.000000032 -0.000001384 -0.000000534 46 1 0.000000180 0.000003114 0.000000176 47 1 -0.000000100 0.000000810 0.000000594 48 1 0.000000057 0.000005344 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.05D-11 DEPred=-4.21D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.50851014D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84645 0.15355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 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-0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.248123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597301 2.605474 2 9 0 -3.552198 -0.914111 1.745975 3 9 0 -6.931265 -0.946173 -1.482610 4 8 0 -0.781813 0.289195 -1.229413 5 7 0 -2.155347 1.985557 0.792054 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943830 2.720328 -0.320310 8 7 0 -3.759640 3.467964 0.783498 9 7 0 8.629818 0.828516 -1.738334 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561522 0.269903 12 6 0 -1.356877 0.807935 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487931 -0.938990 15 6 0 0.484343 -1.383561 0.891248 16 6 0 -3.928509 -0.752162 0.455799 17 6 0 -3.410408 -0.241529 -1.794937 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941273 0.156297 20 6 0 -4.740094 -0.422347 -2.148885 21 6 0 -3.247962 2.435153 1.424847 22 6 0 2.385733 -1.203343 2.393207 23 6 0 -5.644069 -0.769092 -1.162320 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930801 3.596654 -0.276119 26 6 0 5.115884 -0.571037 1.249861 27 6 0 4.003012 -0.208054 -0.854882 28 6 0 6.321954 -0.210223 0.681432 29 6 0 5.204990 0.153587 -1.433427 30 6 0 6.373620 0.155409 -0.667386 31 6 0 7.618538 0.526993 -1.258906 32 1 0 -1.530332 -1.997879 1.019772 33 1 0 -0.309802 1.097460 1.110613 34 1 0 -1.677517 0.381420 1.984447 35 1 0 -0.088049 -2.064613 -1.668721 36 1 0 -1.750470 -2.615707 -1.401899 37 1 0 -0.402000 -3.464937 -0.634817 38 1 0 -1.000101 1.231887 -1.316817 39 1 0 -2.680046 0.024204 -2.544444 40 1 0 -5.973702 -1.208789 0.922007 41 1 0 -5.077575 -0.298318 -3.166832 42 1 0 -3.619648 1.987719 2.331496 43 1 0 3.059520 -1.180684 3.232073 44 1 0 -3.048016 4.353610 -1.033071 45 1 0 5.093727 -0.861340 2.290944 46 1 0 3.092509 -0.211952 -1.435517 47 1 0 7.227133 -0.212418 1.271176 48 1 0 5.247070 0.436229 -2.475400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356968 6.048019 2.974991 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828751 7 N 5.862468 4.479456 6.298308 2.843793 1.349808 8 N 7.011560 4.491323 5.888893 4.798316 2.184344 9 N 9.333278 12.789788 15.664043 9.440798 11.138285 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550770 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172317 6.371270 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235079 9.913315 4.311659 5.633651 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788272 3.378351 5.783891 4.210953 1.340288 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603879 11.055696 5.099754 6.617465 25 C 6.978935 4.982169 6.172246 4.057858 2.082776 26 C 4.700953 8.689043 12.358840 6.455201 7.721176 27 C 4.959420 8.021482 10.977125 4.825150 6.741640 28 C 6.071266 9.956284 13.448885 7.373211 8.757757 29 C 6.274980 9.377469 12.186082 5.991813 7.904647 30 C 6.752638 10.270835 13.375278 7.178718 8.844359 31 C 8.176439 11.657249 14.625903 8.403768 10.092704 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253332 3.868234 7.398987 2.520279 2.072735 34 H 3.180015 2.291222 6.433106 3.337617 2.055085 35 H 4.377391 4.998413 6.936509 2.492932 5.170397 36 H 4.823352 4.006340 5.443758 3.067002 5.113607 37 H 3.908478 4.700919 7.049414 3.819857 5.900684 38 H 5.137407 4.527605 6.320612 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424784 42 H 5.645758 2.961082 5.841399 4.859873 2.124632 43 H 2.445002 6.781914 11.049843 6.068051 6.570663 44 H 7.934093 5.977139 6.585545 4.657650 3.120195 45 H 4.433385 8.663244 12.603466 6.945402 7.930988 46 H 4.880083 7.400477 10.050739 3.912032 6.109919 47 H 6.772712 10.812576 14.442368 8.405223 9.648398 48 H 7.094060 9.852439 12.296687 6.158046 8.238474 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834748 12.916075 0.000000 10 C 3.194218 2.957286 4.400517 10.307668 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365665 1.543370 13 C 4.628601 3.288608 4.147155 11.729997 1.526363 14 C 2.979496 5.373906 6.881706 10.002820 2.537746 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074247 4.236197 12.846181 2.558862 17 C 5.429856 3.619112 4.531073 12.087814 2.539147 18 C 1.374995 6.038775 7.785631 6.845786 4.380060 19 C 6.819454 4.964597 4.700316 14.132050 3.846636 20 C 6.765008 4.586849 4.969374 13.434573 3.828263 21 C 6.053865 2.197193 1.319030 12.396316 3.519274 22 C 2.308005 6.442319 7.885295 7.758007 4.737194 23 C 7.341412 5.155269 5.028909 14.374561 4.311337 24 C 2.445363 6.791904 8.700647 5.379526 5.486836 25 C 6.483747 1.320611 1.351415 11.977002 4.057462 26 C 3.731036 7.945947 9.762476 4.820352 6.766367 27 C 2.813728 6.650272 8.743921 4.823101 5.550257 28 C 4.860385 8.826935 10.732102 3.501497 7.862269 29 C 4.194768 7.676771 9.811445 3.503990 6.839541 30 C 5.050895 8.710869 10.759231 2.586587 7.899114 31 C 6.443942 9.855484 11.928272 1.159075 9.216262 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977149 2.711325 4.198532 9.386461 2.147921 34 H 3.942491 3.294437 3.912066 10.968143 2.193712 35 H 2.716926 5.306392 7.078373 9.185655 2.804509 36 H 4.009527 5.447981 6.769326 10.941949 2.747256 37 H 3.226800 6.382292 7.832655 10.061075 3.485010 38 H 3.768417 2.024625 4.126308 9.647577 1.926692 39 H 5.185101 3.571816 4.909195 11.367048 2.702149 40 H 7.561208 5.763782 5.176222 14.983018 4.705574 41 H 7.497359 5.199546 5.614886 13.827617 4.698394 42 H 6.355848 3.221359 2.146397 12.959810 3.911456 43 H 3.346880 7.271233 8.608507 7.731109 5.745601 44 H 7.216758 2.096394 2.142592 12.218654 4.891957 45 H 4.091833 8.317102 9.969823 5.620910 7.052482 46 H 2.428330 5.933520 8.088124 5.642346 4.775052 47 H 5.825008 9.759118 11.597078 3.479687 8.836926 48 H 4.821950 7.846691 10.046525 3.484271 7.171983 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861823 4.479012 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366322 22 C 3.902430 4.459459 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501161 6.979115 5.285139 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144778 6.621385 8.269687 6.568716 4.715927 27 C 5.179958 5.774660 6.983549 5.293209 4.100222 28 C 7.328225 7.754277 9.364840 7.626031 5.958057 29 C 6.537152 7.042600 8.246570 6.554543 5.481920 30 C 7.501973 7.943392 9.359986 7.624925 6.283419 31 C 8.873261 9.269115 10.655312 8.922727 7.692212 32 H 1.090999 2.811234 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714524 1.085801 2.893617 4.194910 2.997313 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669541 6.460483 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941075 2.860607 3.749420 6.231310 5.502962 43 H 4.934725 5.316916 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334593 6.779722 8.538657 6.892045 4.845439 46 H 4.519081 5.192252 6.137608 4.513435 3.686330 47 H 8.268460 8.647564 10.346988 8.606377 6.854279 48 H 6.995146 7.489988 8.494206 6.867031 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190229 6.804923 4.131263 4.812829 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215930 9.074610 25 C 4.521430 4.155536 7.319580 5.120157 4.788859 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057479 7.472859 2.471646 9.349198 8.840942 28 C 10.267259 10.042522 3.769099 11.619246 11.420359 29 C 9.370719 8.632028 3.747967 10.643857 9.987406 30 C 10.402841 9.856782 4.259228 11.716551 11.226900 31 C 11.743541 11.068677 5.686719 13.041340 12.426951 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594606 5.440141 5.706280 34 H 2.947666 4.204131 4.614116 4.235901 5.206712 35 H 4.580966 3.791785 4.031487 5.600557 4.956724 36 H 3.415801 2.923456 5.315199 4.191084 3.782416 37 H 4.580924 4.559250 4.307628 5.533353 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334754 4.694761 7.032612 4.001130 5.209380 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390817 4.671945 8.060215 5.861209 5.188249 45 H 9.207629 9.455099 2.734137 10.574118 10.798557 46 H 7.291338 6.512910 2.653294 8.536386 7.867835 47 H 11.198416 11.070645 4.643284 12.560335 12.448109 48 H 9.705435 8.710587 4.612886 10.921163 10.029318 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764656 8.792500 0.000000 24 C 7.847679 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216025 8.073977 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189526 27 C 8.047380 3.762482 9.668270 1.398191 7.930229 28 C 9.956604 4.405711 12.120126 2.416767 10.051004 29 C 9.210194 4.942934 10.891598 2.416757 8.909836 30 C 10.106904 5.207368 12.063354 2.792942 9.928117 31 C 11.354490 6.611675 13.326136 4.220453 11.030741 32 H 4.771385 4.225302 4.816043 5.677279 5.910960 33 H 3.243601 3.768906 6.091358 4.608009 3.877967 34 H 2.645235 4.380476 5.192239 5.889994 4.125361 35 H 6.308970 4.833285 5.727492 4.808712 6.486179 36 H 5.978642 5.788417 4.315958 6.336004 6.422927 37 H 6.866789 4.696295 5.918203 5.337354 7.509299 38 H 3.743988 5.581980 5.059073 5.562394 3.225333 39 H 4.678725 7.179790 3.365265 7.308238 4.239172 40 H 4.578299 8.487910 2.155553 9.943333 5.812661 41 H 5.648262 9.350619 2.135559 9.735986 5.304307 42 H 1.077201 6.800830 4.889278 8.190653 3.140515 43 H 7.491641 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493806 5.744412 8.685466 1.076893 45 H 9.011147 2.731420 11.279796 2.155350 9.531871 46 H 7.442474 4.017650 8.758586 2.137561 7.220107 47 H 10.805594 5.067548 13.111050 3.397111 10.958411 48 H 9.558933 5.880372 11.036026 3.397147 9.038955 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484086 8.363947 33 H 5.678146 4.916086 6.773066 6.146216 6.979748 34 H 6.899064 6.377906 8.126465 7.687827 8.479630 35 H 6.150594 4.565734 7.074611 5.743870 6.905385 36 H 7.639327 6.260876 8.677018 7.486549 8.615070 37 H 6.509509 5.482686 7.585330 6.720850 7.682252 38 H 6.873401 5.226658 7.725618 6.299166 7.480130 39 H 8.690661 6.897233 9.565419 7.963975 9.247132 40 H 11.112746 10.183007 12.338483 11.505099 12.523720 41 H 11.112522 9.370716 12.031881 10.437436 11.729577 42 H 9.166607 8.548647 10.314509 9.767954 10.593208 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803734 8.399853 10.562406 9.268905 10.321136 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294495 3.328523 0.000000 34 H 9.846684 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674946 0.000000 36 H 9.883083 2.508916 4.709124 4.522768 1.771593 37 H 8.980759 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527252 3.475705 3.438399 39 H 10.390681 4.256089 4.486577 4.652259 3.442164 40 H 13.875097 4.513952 6.118342 4.702632 6.487312 41 H 12.865171 5.744484 6.555638 6.209518 5.500864 42 H 11.887873 4.687308 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587251 5.141621 5.891206 44 H 11.334434 6.845359 4.764002 5.173197 7.096410 45 H 4.572043 6.840011 5.867555 6.891164 6.631562 46 H 4.589354 5.530699 4.446691 5.899271 3.688182 47 H 2.664816 8.941156 7.651598 8.952888 8.098489 48 H 2.666825 8.004641 6.646469 8.236695 5.947137 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583697 2.405781 0.000000 40 H 5.021518 6.209491 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283761 42 H 6.214789 6.991691 4.554503 5.339760 4.212588 43 H 6.831471 5.670342 6.556938 8.231800 9.323964 44 H 7.098665 8.263758 3.744278 4.600370 6.581964 45 H 7.972322 6.748467 7.384598 9.197647 11.157181 46 H 5.406812 4.840932 4.341454 5.882847 9.420604 47 H 9.670496 8.509722 8.744776 10.619188 13.242988 48 H 7.709234 7.107660 6.403322 7.938117 11.838673 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389267 7.447221 0.000000 44 H 5.505677 4.152652 9.280187 0.000000 45 H 11.556803 9.167425 2.264002 10.224126 0.000000 46 H 8.351957 8.005123 4.767172 7.662400 4.279379 47 H 13.080869 11.118342 4.706555 11.477668 2.452029 48 H 10.373810 10.204512 6.322581 9.286261 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328404783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930045247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2266 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3337 2926. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000003392 -0.000002042 2 9 0.000000108 -0.000003720 -0.000001501 3 9 0.000000445 -0.000000405 -0.000001881 4 8 -0.000000009 0.000001453 0.000000483 5 7 -0.000000860 -0.000001873 0.000002721 6 7 0.000000298 0.000000217 -0.000001176 7 7 -0.000000979 -0.000000279 0.000003765 8 7 -0.000001367 -0.000002448 0.000004656 9 7 -0.000000139 0.000005544 0.000002194 10 6 0.000000029 -0.000000373 -0.000000262 11 6 0.000000487 -0.000000686 -0.000002128 12 6 -0.000000427 -0.000001939 0.000001154 13 6 0.000000152 -0.000000382 -0.000000723 14 6 0.000000949 0.000001041 -0.000003412 15 6 0.000000348 -0.000001092 -0.000001716 16 6 0.000000178 -0.000002047 -0.000001299 17 6 0.000000251 0.000001291 -0.000000511 18 6 0.000000177 -0.000000571 -0.000000904 19 6 0.000000299 -0.000002103 -0.000001693 20 6 0.000000323 0.000001313 -0.000000928 21 6 -0.000001032 -0.000003169 0.000003241 22 6 0.000000143 -0.000002511 -0.000001256 23 6 0.000000354 -0.000000394 -0.000001504 24 6 0.000000134 0.000000722 -0.000000252 25 6 -0.000001300 -0.000000663 0.000004902 26 6 0.000000087 0.000000073 -0.000000114 27 6 0.000000144 0.000002657 0.000000236 28 6 -0.000000017 0.000001329 0.000000396 29 6 0.000000147 0.000003891 0.000000957 30 6 0.000000021 0.000003235 0.000001006 31 6 -0.000000271 0.000004437 0.000001756 32 1 0.000000577 -0.000001980 -0.000002807 33 1 -0.000000552 -0.000001674 0.000001665 34 1 -0.000000380 -0.000003387 0.000000514 35 1 0.000000870 0.000002307 -0.000002751 36 1 0.000001044 0.000001338 -0.000003694 37 1 0.000001267 0.000000745 -0.000004749 38 1 -0.000000354 0.000001483 0.000001776 39 1 0.000000210 0.000002605 -0.000000086 40 1 0.000000294 -0.000003434 -0.000002155 41 1 0.000000394 0.000002620 -0.000000785 42 1 -0.000000991 -0.000004568 0.000002574 43 1 0.000000057 -0.000003438 -0.000001187 44 1 -0.000001494 0.000000358 0.000005946 45 1 0.000000028 -0.000001410 -0.000000529 46 1 0.000000166 0.000003130 0.000000180 47 1 -0.000000120 0.000000789 0.000000590 48 1 0.000000041 0.000005358 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000024 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.00D-11 DEPred=-1.25D-12 R=-2.40D+01 Trust test=-2.40D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.14695549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.365888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597318 2.605477 2 9 0 -3.552195 -0.914088 1.745982 3 9 0 -6.931270 -0.946168 -1.482595 4 8 0 -0.781812 0.289176 -1.229424 5 7 0 -2.155333 1.985558 0.792036 6 7 0 1.555547 -1.055263 0.244779 7 7 0 -1.943822 2.720317 -0.320338 8 7 0 -3.759617 3.467975 0.783480 9 7 0 8.629803 0.828558 -1.738322 10 6 0 -1.498920 -0.196720 -0.124169 11 6 0 -0.868844 -1.561530 0.269907 12 6 0 -1.356866 0.807936 1.038791 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773305 -2.487947 -0.938980 15 6 0 0.484340 -1.383569 0.891252 16 6 0 -3.928509 -0.752151 0.455805 17 6 0 -3.410410 -0.241546 -1.794937 18 6 0 2.646541 -0.947032 1.074617 19 6 0 -5.262377 -0.941258 0.156308 20 6 0 -4.740097 -0.422361 -2.148882 21 6 0 -3.247938 2.435168 1.424835 22 6 0 2.385732 -1.203357 2.393209 23 6 0 -5.644071 -0.769090 -1.162310 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930787 3.596650 -0.276145 26 6 0 5.115887 -0.571087 1.249851 27 6 0 4.002995 -0.207997 -0.854863 28 6 0 6.321955 -0.210262 0.681424 29 6 0 5.204971 0.153655 -1.433406 30 6 0 6.373610 0.155430 -0.667378 31 6 0 7.618525 0.527025 -1.258896 32 1 0 -1.530337 -1.997879 1.019778 33 1 0 -0.309790 1.097457 1.110593 34 1 0 -1.677504 0.381429 1.984438 35 1 0 -0.088051 -2.064637 -1.668712 36 1 0 -1.750474 -2.615722 -1.401889 37 1 0 -0.402010 -3.464953 -0.634800 38 1 0 -1.000102 1.231867 -1.316838 39 1 0 -2.680048 0.024175 -2.544449 40 1 0 -5.973703 -1.208761 0.922022 41 1 0 -5.077579 -0.298343 -3.166829 42 1 0 -3.619617 1.987746 2.331493 43 1 0 3.059519 -1.180697 3.232076 44 1 0 -3.048006 4.353598 -1.033105 45 1 0 5.093739 -0.861439 2.290921 46 1 0 3.092485 -0.211859 -1.435486 47 1 0 7.227142 -0.212495 1.271157 48 1 0 5.247042 0.436343 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534372 4.239801 6.277420 0.000000 5 N 4.946625 3.356961 6.048019 2.974992 0.000000 6 N 2.557928 5.325653 8.661512 3.073115 4.828739 7 N 5.862484 4.479446 6.298300 2.843792 1.349808 8 N 7.011570 4.491315 5.888900 4.798320 2.184344 9 N 9.333277 12.789772 15.664036 9.440784 11.138246 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383417 3.809134 12 C 3.550782 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172324 6.371274 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235074 9.913313 4.311660 5.633642 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788281 3.378347 5.783902 4.210957 1.340288 22 C 1.712068 5.980097 10.094282 5.038299 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055693 5.099751 6.617447 25 C 6.978949 4.982159 6.172242 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455208 7.721184 27 C 4.959418 8.021463 10.977117 4.825127 6.741585 28 C 6.071266 9.956280 13.448885 7.373214 8.757755 29 C 6.274979 9.377449 12.186073 5.991790 7.904589 30 C 6.752637 10.270822 13.375273 7.178707 8.844327 31 C 8.176438 11.657234 14.625897 8.403755 10.092668 32 H 2.792565 2.406218 6.044670 3.293906 4.038596 33 H 3.253349 3.868233 7.398988 2.520278 2.072735 34 H 3.180022 2.291221 6.433109 3.337616 2.055085 35 H 4.377386 4.998420 6.936516 2.492932 5.170398 36 H 4.823348 4.006351 5.443763 3.066998 5.113609 37 H 3.908467 4.700926 7.049416 3.819857 5.900684 38 H 5.137423 4.527601 6.320607 0.971575 2.519912 39 H 6.387576 4.477586 4.487982 2.324396 3.905698 40 H 6.925845 2.574771 2.601552 5.816208 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645762 2.961083 5.841418 4.859878 2.124633 43 H 2.445002 6.781912 11.049841 6.068058 6.570666 44 H 7.934108 5.977127 6.585537 4.657651 3.120195 45 H 4.433386 8.663251 12.603470 6.945419 7.931021 46 H 4.880080 7.400449 10.050726 3.911991 6.109836 47 H 6.772713 10.812576 14.442370 8.405232 9.648411 48 H 7.094058 9.852412 12.296675 6.158012 8.238394 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834712 12.916027 0.000000 10 C 3.194212 2.957283 4.400519 10.307653 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547410 2.418460 3.593634 10.365633 1.543370 13 C 4.628597 3.288602 4.147159 11.729986 1.526363 14 C 2.979500 5.373904 6.881710 10.002829 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074237 4.236196 12.846168 2.558862 17 C 5.429853 3.619109 4.531085 12.087806 2.539147 18 C 1.374995 6.038772 7.785621 6.845785 4.380057 19 C 6.819451 4.964587 4.700315 14.132039 3.846636 20 C 6.765007 4.586845 4.969387 13.434567 3.828263 21 C 6.053852 2.197193 1.319030 12.396270 3.519278 22 C 2.308005 6.442328 7.885295 7.758006 4.737197 23 C 7.341410 5.155262 5.028916 14.374553 4.311337 24 C 2.445362 6.791892 8.700627 5.379526 5.486829 25 C 6.483738 1.320611 1.351415 11.976959 4.057462 26 C 3.731034 7.945963 9.762485 4.820351 6.766370 27 C 2.813729 6.650216 8.743860 4.823101 5.550235 28 C 4.860384 8.826941 10.732099 3.501497 7.862268 29 C 4.194768 7.676713 9.811378 3.503989 6.839519 30 C 5.050894 8.710842 10.759193 2.586587 7.899102 31 C 6.443941 9.855451 11.928228 1.159075 9.216248 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977133 2.711328 4.198532 9.386423 2.147920 34 H 3.942476 3.294436 3.912066 10.968110 2.193712 35 H 2.716929 5.306391 7.078378 9.185663 2.804510 36 H 4.009530 5.447976 6.769332 10.941957 2.747256 37 H 3.226809 6.382290 7.832658 10.061095 3.485011 38 H 3.768415 2.024624 4.126311 9.647558 1.926691 39 H 5.185099 3.571817 4.909210 11.367040 2.702149 40 H 7.561206 5.763770 5.176218 14.983007 4.705574 41 H 7.497357 5.199543 5.614902 13.827612 4.698394 42 H 6.355833 3.221359 2.146397 12.959761 3.911461 43 H 3.346880 7.271243 8.608507 7.731107 5.745604 44 H 7.216749 2.096394 2.142592 12.218612 4.891955 45 H 4.091829 8.317146 9.969861 5.620910 7.052494 46 H 2.428333 5.933431 8.088034 5.642346 4.775017 47 H 5.825006 9.759141 11.597093 3.479686 8.836931 48 H 4.821951 7.846606 10.046432 3.484270 7.171952 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810382 20 C 4.704768 4.808444 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429981 5.995707 5.366318 22 C 3.902430 4.459460 6.131048 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501144 6.979110 5.285143 3.571651 25 C 5.581810 3.461678 4.002652 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568708 4.715925 27 C 5.179959 5.774613 6.983533 5.293230 4.100222 28 C 7.328223 7.754272 9.364839 7.626026 5.958056 29 C 6.537152 7.042553 8.246553 6.554563 5.481920 30 C 7.501972 7.943365 9.359977 7.624933 6.283418 31 C 8.873259 9.269085 10.655301 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728847 38 H 3.215284 2.419915 2.688817 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669549 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941078 2.860607 3.749432 6.231318 5.502956 43 H 4.934725 5.316918 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786198 7.210400 7.006833 45 H 6.334589 6.779746 8.538666 6.892024 4.845436 46 H 4.519082 5.192183 6.137583 4.513472 3.686331 47 H 8.268457 8.647570 10.346991 8.606366 6.854278 48 H 6.995147 7.489926 8.494182 6.867061 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739339 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400176 4.190242 6.804911 4.131268 4.812844 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870663 7.705522 1.466535 9.215925 9.074608 25 C 4.521423 4.155540 7.319576 5.120149 4.788861 26 C 9.080991 9.059640 2.503940 10.442281 10.426597 27 C 8.057463 7.472847 2.471646 9.349185 8.840933 28 C 10.267257 10.042523 3.769098 11.619245 11.420360 29 C 9.370702 8.632015 3.747967 10.643843 9.987396 30 C 10.402831 9.856775 4.259227 11.716542 11.226895 31 C 11.743530 11.068670 5.686718 13.041330 12.426944 32 H 2.760640 3.813397 4.307388 3.973682 4.777574 33 H 4.116421 4.455208 3.594595 5.440141 5.706281 34 H 2.947667 4.204133 4.614102 4.235903 5.206715 35 H 4.580973 3.791789 4.031487 5.600565 4.956729 36 H 3.415810 2.923454 5.315200 4.191094 3.782416 37 H 4.580929 4.559247 4.307632 5.533358 5.510790 38 H 3.956534 2.865155 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334765 4.694778 7.032595 4.001144 5.209400 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060213 5.861198 5.188248 45 H 9.207636 9.455107 2.734137 10.574123 10.798563 46 H 7.291314 6.512890 2.653293 8.536366 7.867820 47 H 11.198418 11.070650 4.643284 12.560337 12.448113 48 H 9.705412 8.710568 4.612886 10.921144 10.029303 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764667 8.792500 0.000000 24 C 7.847657 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216022 8.073962 0.000000 26 C 8.889419 3.026678 11.028801 1.398222 9.189541 27 C 8.047321 3.762480 9.668259 1.398191 7.930170 28 C 9.956597 4.405712 12.120125 2.416766 10.051008 29 C 9.210131 4.942932 10.891587 2.416757 8.909772 30 C 10.106867 5.207367 12.063348 2.792941 9.928085 31 C 11.354447 6.611673 13.326129 4.220452 11.030702 32 H 4.771387 4.225302 4.816040 5.677280 5.910958 33 H 3.243599 3.768910 6.091358 4.607989 3.877968 34 H 2.645234 4.380471 5.192242 5.889974 4.125361 35 H 6.308975 4.833282 5.727499 4.808714 6.486182 36 H 5.978650 5.788415 4.315964 6.336006 6.422927 37 H 6.866792 4.696292 5.918205 5.337364 7.509299 38 H 3.743992 5.581992 5.059068 5.562391 3.225335 39 H 4.678740 7.179793 3.365265 7.308237 4.239180 40 H 4.578301 8.487908 2.155553 9.943328 5.812651 41 H 5.648279 9.350620 2.135559 9.735985 5.304313 42 H 1.077201 6.800821 4.889297 8.190628 3.140515 43 H 7.491637 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493815 5.744405 8.685454 1.076893 45 H 9.011177 2.731424 11.279801 2.155349 9.531916 46 H 7.442390 4.017646 8.758570 2.137561 7.220016 47 H 10.805603 5.067550 13.111052 3.397110 10.958433 48 H 9.558848 5.880369 11.036011 3.397147 9.038861 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678152 4.916029 6.773061 6.146160 6.979715 34 H 6.899063 6.377862 8.126456 7.687782 8.479601 35 H 6.150583 4.565755 7.074604 5.743890 6.905391 36 H 7.639318 6.260894 8.677013 7.486566 8.615076 37 H 6.509498 5.482723 7.585325 6.720888 7.682269 38 H 6.873417 5.226625 7.725626 6.299131 7.480116 39 H 8.690665 6.897222 9.565421 7.963963 9.247126 40 H 11.112746 10.182994 12.338481 11.505085 12.523712 41 H 11.112525 9.370708 12.031882 10.437428 11.729573 42 H 9.166604 8.548589 10.314496 9.767892 10.593168 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803753 8.399794 10.562415 9.268840 10.321106 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294459 3.328526 0.000000 34 H 9.846653 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674944 0.000000 36 H 9.883090 2.508917 4.709122 4.522770 1.771593 37 H 8.980778 2.482550 4.885742 4.825136 1.768737 38 H 8.647594 4.021465 2.527254 3.475707 3.438399 39 H 10.390674 4.256084 4.486579 4.652262 3.442165 40 H 13.875087 4.513952 6.118343 4.702633 6.487321 41 H 12.865166 5.744478 6.555640 6.209521 5.500867 42 H 11.887828 4.687312 3.638430 2.544112 6.700404 43 H 6.623419 5.160313 4.587256 5.141617 5.891203 44 H 11.334396 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840007 5.867587 6.891182 6.631540 46 H 4.589354 5.530703 4.446606 5.899209 3.688223 47 H 2.664815 8.941154 7.651607 8.952890 8.098475 48 H 2.666825 8.004645 6.646394 8.236638 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023012 4.583692 2.405778 0.000000 40 H 5.021530 6.209497 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731790 2.497905 4.283760 42 H 6.214802 6.991696 4.554507 5.339777 4.212599 43 H 6.831469 5.670338 6.556950 8.231803 9.323961 44 H 7.098662 8.263757 3.744278 4.600376 6.581950 45 H 7.972303 6.748435 7.384629 9.197656 11.157186 46 H 5.406842 4.840993 4.341393 5.882827 9.420586 47 H 9.670485 8.509707 8.744795 10.619194 13.242989 48 H 7.709260 7.107713 6.403269 7.938099 11.838655 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505679 4.152652 9.280197 0.000000 45 H 11.556809 9.167447 2.264012 10.224176 0.000000 46 H 8.351945 8.005044 4.767166 7.662307 4.279379 47 H 13.080874 11.118344 4.706559 11.477696 2.452030 48 H 10.373798 10.204431 6.322576 9.286164 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334289135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935929600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000003274 -0.000001935 2 9 0.000000107 -0.000003713 -0.000001512 3 9 0.000000363 -0.000000413 -0.000001934 4 8 -0.000000045 0.000001465 0.000000457 5 7 -0.000000865 -0.000001950 0.000002882 6 7 0.000000256 0.000000238 -0.000001046 7 7 -0.000000954 -0.000000125 0.000003865 8 7 -0.000001258 -0.000002275 0.000004714 9 7 -0.000000169 0.000005491 0.000002195 10 6 0.000000059 -0.000000368 -0.000000225 11 6 0.000000535 -0.000000707 -0.000002095 12 6 -0.000000493 -0.000001984 0.000001125 13 6 0.000000081 -0.000000428 -0.000000653 14 6 0.000000940 0.000001069 -0.000003404 15 6 0.000000444 -0.000001156 -0.000001907 16 6 0.000000333 -0.000002018 -0.000001301 17 6 0.000000234 0.000001313 -0.000000541 18 6 0.000000294 -0.000000459 -0.000000880 19 6 0.000000144 -0.000002120 -0.000001792 20 6 0.000000358 0.000001326 -0.000000983 21 6 -0.000001012 -0.000003282 0.000003042 22 6 0.000000135 -0.000002632 -0.000001394 23 6 0.000000454 -0.000000400 -0.000001342 24 6 -0.000000016 0.000000708 -0.000000290 25 6 -0.000001432 -0.000000764 0.000004733 26 6 0.000000045 0.000000100 -0.000000150 27 6 0.000000123 0.000002595 0.000000340 28 6 -0.000000070 0.000001303 0.000000502 29 6 0.000000065 0.000003853 0.000000919 30 6 -0.000000045 0.000003189 0.000001032 31 6 -0.000000034 0.000004581 0.000001662 32 1 0.000000571 -0.000001989 -0.000002787 33 1 -0.000000536 -0.000001681 0.000001656 34 1 -0.000000361 -0.000003373 0.000000539 35 1 0.000000867 0.000002309 -0.000002751 36 1 0.000001025 0.000001340 -0.000003705 37 1 0.000001266 0.000000743 -0.000004752 38 1 -0.000000292 0.000001474 0.000001793 39 1 0.000000215 0.000002605 -0.000000096 40 1 0.000000337 -0.000003440 -0.000002131 41 1 0.000000382 0.000002629 -0.000000779 42 1 -0.000000997 -0.000004605 0.000002572 43 1 0.000000060 -0.000003456 -0.000001183 44 1 -0.000001515 0.000000378 0.000005976 45 1 0.000000040 -0.000001373 -0.000000506 46 1 0.000000190 0.000003121 0.000000163 47 1 -0.000000094 0.000000809 0.000000610 48 1 0.000000052 0.000005346 0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005976 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000032 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.77D-11 DEPred=-9.37D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.75094527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.061668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597301 2.605474 2 9 0 -3.552198 -0.914110 1.745976 3 9 0 -6.931265 -0.946172 -1.482610 4 8 0 -0.781812 0.289194 -1.229412 5 7 0 -2.155347 1.985556 0.792054 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943827 2.720329 -0.320308 8 7 0 -3.759640 3.467963 0.783496 9 7 0 8.629818 0.828517 -1.738334 10 6 0 -1.498922 -0.196713 -0.124164 11 6 0 -0.868841 -1.561523 0.269904 12 6 0 -1.356877 0.807935 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773301 -2.487931 -0.938990 15 6 0 0.484343 -1.383561 0.891248 16 6 0 -3.928509 -0.752161 0.455800 17 6 0 -3.410408 -0.241529 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941272 0.156298 20 6 0 -4.740094 -0.422347 -2.148885 21 6 0 -3.247963 2.435152 1.424844 22 6 0 2.385733 -1.203345 2.393206 23 6 0 -5.644068 -0.769092 -1.162319 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930799 3.596655 -0.276119 26 6 0 5.115883 -0.571037 1.249861 27 6 0 4.003012 -0.208054 -0.854882 28 6 0 6.321953 -0.210222 0.681432 29 6 0 5.204990 0.153587 -1.433427 30 6 0 6.373620 0.155409 -0.667386 31 6 0 7.618538 0.526994 -1.258906 32 1 0 -1.530331 -1.997879 1.019772 33 1 0 -0.309802 1.097460 1.110613 34 1 0 -1.677517 0.381420 1.984447 35 1 0 -0.088050 -2.064613 -1.668722 36 1 0 -1.750471 -2.615707 -1.401898 37 1 0 -0.402000 -3.464937 -0.634818 38 1 0 -1.000100 1.231887 -1.316816 39 1 0 -2.680046 0.024203 -2.544444 40 1 0 -5.973702 -1.208787 0.922008 41 1 0 -5.077575 -0.298318 -3.166832 42 1 0 -3.619651 1.987716 2.331492 43 1 0 3.059521 -1.180686 3.232073 44 1 0 -3.048014 4.353611 -1.033071 45 1 0 5.093727 -0.861339 2.290944 46 1 0 3.092509 -0.211952 -1.435517 47 1 0 7.227133 -0.212417 1.271176 48 1 0 5.247070 0.436229 -2.475400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356966 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661513 3.073118 4.828751 7 N 5.862467 4.479457 6.298310 2.843794 1.349808 8 N 7.011560 4.491321 5.888890 4.798315 2.184344 9 N 9.333278 12.789788 15.664042 9.440797 11.138284 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550770 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172317 6.371269 2.792283 4.991859 15 C 1.745330 4.152663 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235079 9.913315 4.311658 5.633651 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788272 3.378348 5.783887 4.210951 1.340287 22 C 1.712068 5.980100 10.094283 5.038292 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603879 11.055696 5.099754 6.617464 25 C 6.978934 4.982168 6.172246 4.057857 2.082776 26 C 4.700953 8.689043 12.358839 6.455200 7.721175 27 C 4.959420 8.021482 10.977125 4.825150 6.741640 28 C 6.071266 9.956283 13.448885 7.373210 8.757757 29 C 6.274980 9.377469 12.186082 5.991812 7.904647 30 C 6.752638 10.270835 13.375277 7.178718 8.844359 31 C 8.176439 11.657248 14.625903 8.403767 10.092703 32 H 2.792565 2.406215 6.044674 3.293906 4.038596 33 H 3.253331 3.868233 7.398987 2.520279 2.072735 34 H 3.180015 2.291221 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936507 2.492931 5.170397 36 H 4.823352 4.006341 5.443757 3.067002 5.113607 37 H 3.908478 4.700920 7.049414 3.819857 5.900684 38 H 5.137406 4.527605 6.320614 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925845 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424784 42 H 5.645758 2.961076 5.841392 4.859871 2.124632 43 H 2.445002 6.781915 11.049843 6.068051 6.570664 44 H 7.934092 5.977139 6.585547 4.657650 3.120195 45 H 4.433385 8.663244 12.603465 6.945401 7.930987 46 H 4.880083 7.400477 10.050739 3.912032 6.109919 47 H 6.772712 10.812575 14.442367 8.405222 9.648397 48 H 7.094060 9.852438 12.296687 6.158045 8.238473 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834746 12.916074 0.000000 10 C 3.194218 2.957287 4.400516 10.307668 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365665 1.543369 13 C 4.628600 3.288610 4.147154 11.729997 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496482 4.074248 4.236196 12.846180 2.558862 17 C 5.429856 3.619115 4.531072 12.087814 2.539147 18 C 1.374995 6.038774 7.785632 6.845786 4.380060 19 C 6.819454 4.964599 4.700314 14.132049 3.846636 20 C 6.765008 4.586852 4.969372 13.434573 3.828263 21 C 6.053865 2.197193 1.319030 12.396316 3.519273 22 C 2.308005 6.442319 7.885297 7.758007 4.737194 23 C 7.341412 5.155272 5.028907 14.374560 4.311337 24 C 2.445362 6.791902 8.700647 5.379526 5.486835 25 C 6.483747 1.320611 1.351415 11.977000 4.057462 26 C 3.731036 7.945945 9.762476 4.820352 6.766366 27 C 2.813728 6.650270 8.743921 4.823101 5.550257 28 C 4.860385 8.826933 10.732101 3.501497 7.862268 29 C 4.194768 7.676770 9.811444 3.503990 6.839541 30 C 5.050895 8.710867 10.759230 2.586587 7.899114 31 C 6.443942 9.855481 11.928271 1.159075 9.216261 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977149 2.711324 4.198532 9.386460 2.147921 34 H 3.942491 3.294437 3.912067 10.968143 2.193712 35 H 2.716927 5.306392 7.078371 9.185656 2.804509 36 H 4.009528 5.447982 6.769324 10.941950 2.747256 37 H 3.226800 6.382293 7.832654 10.061075 3.485010 38 H 3.768416 2.024625 4.126307 9.647575 1.926692 39 H 5.185100 3.571819 4.909194 11.367047 2.702150 40 H 7.561208 5.763783 5.176220 14.983017 4.705574 41 H 7.497359 5.199548 5.614884 13.827616 4.698394 42 H 6.355848 3.221359 2.146397 12.959812 3.911453 43 H 3.346879 7.271233 8.608509 7.731109 5.745601 44 H 7.216757 2.096394 2.142592 12.218651 4.891957 45 H 4.091833 8.317100 9.969823 5.620910 7.052481 46 H 2.428330 5.933519 8.088124 5.642345 4.775052 47 H 5.825008 9.759115 11.597078 3.479687 8.836926 48 H 4.821949 7.846689 10.046524 3.484270 7.171982 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653554 1.392063 3.568375 4.867125 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501161 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621385 8.269686 6.568717 4.715927 27 C 5.179958 5.774660 6.983549 5.293210 4.100221 28 C 7.328225 7.754276 9.364840 7.626031 5.958057 29 C 6.537152 7.042599 8.246569 6.554544 5.481920 30 C 7.501973 7.943391 9.359986 7.624926 6.283419 31 C 8.873261 9.269114 10.655311 8.922728 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730910 39 H 3.703450 3.899318 2.122760 3.538923 4.878436 40 H 5.158417 5.039432 3.415549 5.669541 6.460483 41 H 5.578555 5.723178 3.413903 5.318314 6.969985 42 H 4.941073 2.860606 3.749415 6.231307 5.502961 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334593 6.779721 8.538657 6.892045 4.845439 46 H 4.519081 5.192252 6.137608 4.513436 3.686330 47 H 8.268459 8.647563 10.346987 8.606378 6.854279 48 H 6.995146 7.489988 8.494206 6.867032 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190227 6.804924 4.131260 4.812826 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215930 9.074610 25 C 4.521430 4.155537 7.319580 5.120157 4.788859 26 C 9.080990 9.059636 2.503940 10.442280 10.426594 27 C 8.057479 7.472859 2.471646 9.349198 8.840942 28 C 10.267258 10.042522 3.769099 11.619246 11.420358 29 C 9.370719 8.632027 3.747967 10.643857 9.987406 30 C 10.402841 9.856781 4.259228 11.716551 11.226900 31 C 11.743541 11.068677 5.686719 13.041340 12.426950 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947666 4.204131 4.614116 4.235901 5.206712 35 H 4.580965 3.791784 4.031488 5.600556 4.956723 36 H 3.415801 2.923455 5.315200 4.191084 3.782415 37 H 4.580924 4.559249 4.307628 5.533353 5.510790 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334748 4.694756 7.032613 4.001123 5.209374 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390818 4.671947 8.060214 5.861210 5.188251 45 H 9.207628 9.455099 2.734137 10.574118 10.798557 46 H 7.291338 6.512909 2.653294 8.536386 7.867835 47 H 11.198416 11.070645 4.643283 12.560335 12.448108 48 H 9.705434 8.710586 4.612886 10.921162 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792500 0.000000 24 C 7.847680 2.534264 9.728024 0.000000 25 C 2.083976 7.644005 5.216025 8.073976 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189525 27 C 8.047381 3.762482 9.668270 1.398191 7.930228 28 C 9.956605 4.405711 12.120125 2.416767 10.051003 29 C 9.210194 4.942934 10.891598 2.416757 8.909834 30 C 10.106905 5.207368 12.063353 2.792942 9.928116 31 C 11.354490 6.611675 13.326136 4.220453 11.030739 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608009 3.877967 34 H 2.645235 4.380476 5.192239 5.889994 4.125361 35 H 6.308968 4.833285 5.727491 4.808713 6.486178 36 H 5.978640 5.788417 4.315957 6.336004 6.422927 37 H 6.866787 4.696295 5.918203 5.337354 7.509299 38 H 3.743987 5.581979 5.059074 5.562392 3.225333 39 H 4.678723 7.179790 3.365266 7.308238 4.239172 40 H 4.578295 8.487910 2.155553 9.943332 5.812661 41 H 5.648259 9.350619 2.135559 9.735986 5.304308 42 H 1.077201 6.800832 4.889271 8.190654 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493806 5.744414 8.685465 1.076893 45 H 9.011147 2.731420 11.279795 2.155350 9.531870 46 H 7.442474 4.017650 8.758586 2.137561 7.220107 47 H 10.805595 5.067548 13.111049 3.397111 10.958409 48 H 9.558932 5.880372 11.036026 3.397147 9.038953 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484086 8.363947 33 H 5.678146 4.916086 6.773065 6.146216 6.979748 34 H 6.899064 6.377906 8.126464 7.687827 8.479629 35 H 6.150595 4.565735 7.074612 5.743871 6.905386 36 H 7.639327 6.260877 8.677019 7.486549 8.615071 37 H 6.509509 5.482686 7.585330 6.720851 7.682252 38 H 6.873399 5.226657 7.725616 6.299164 7.480127 39 H 8.690660 6.897233 9.565418 7.963975 9.247131 40 H 11.112746 10.183006 12.338482 11.505098 12.523720 41 H 11.112522 9.370716 12.031880 10.437435 11.729576 42 H 9.166608 8.548648 10.314511 9.767955 10.593210 43 H 2.920525 4.305739 4.253356 5.305678 5.289063 44 H 9.803732 8.399852 10.562404 9.268903 10.321134 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294494 3.328523 0.000000 34 H 9.846683 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674946 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980759 2.482551 4.885744 4.825138 1.768737 38 H 8.647609 4.021465 2.527250 3.475705 3.438399 39 H 10.390680 4.256089 4.486577 4.652259 3.442162 40 H 13.875096 4.513952 6.118342 4.702631 6.487311 41 H 12.865170 5.744484 6.555638 6.209518 5.500862 42 H 11.887874 4.687306 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587252 5.141622 5.891207 44 H 11.334431 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867555 6.891164 6.631564 46 H 4.589354 5.530699 4.446691 5.899271 3.688183 47 H 2.664816 8.941156 7.651598 8.952887 8.098490 48 H 2.666825 8.004641 6.646469 8.236695 5.947138 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783618 0.000000 39 H 3.023020 4.583696 2.405783 0.000000 40 H 5.021518 6.209491 5.975445 4.938088 0.000000 41 H 4.422093 6.188664 4.731796 2.497905 4.283761 42 H 6.214784 6.991688 4.554501 5.339756 4.212581 43 H 6.831470 5.670341 6.556937 8.231800 9.323964 44 H 7.098666 8.263758 3.744279 4.600372 6.581965 45 H 7.972323 6.748468 7.384595 9.197647 11.157181 46 H 5.406813 4.840932 4.341453 5.882846 9.420604 47 H 9.670496 8.509722 8.744774 10.619187 13.242987 48 H 7.709234 7.107660 6.403321 7.938117 11.838673 41 42 43 44 45 41 H 0.000000 42 H 6.130503 0.000000 43 H 10.389267 7.447224 0.000000 44 H 5.505679 4.152652 9.280187 0.000000 45 H 11.556803 9.167427 2.264001 10.224125 0.000000 46 H 8.351957 8.005123 4.767172 7.662399 4.279379 47 H 13.080869 11.118344 4.706554 11.477666 2.452029 48 H 10.373809 10.204512 6.322581 9.286259 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890152 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329501522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931141954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1525 429. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000003532 -0.000002066 2 9 0.000000143 -0.000003771 -0.000001302 3 9 0.000000564 -0.000000397 -0.000001811 4 8 -0.000000033 0.000001459 0.000000514 5 7 -0.000000525 -0.000001791 0.000002342 6 7 0.000000406 0.000000199 -0.000001265 7 7 -0.000001209 -0.000000215 0.000003615 8 7 -0.000001479 -0.000002449 0.000004432 9 7 -0.000000166 0.000005577 0.000002223 10 6 0.000000079 -0.000000338 -0.000000392 11 6 0.000000506 -0.000000680 -0.000002130 12 6 -0.000000377 -0.000001955 0.000001154 13 6 0.000000303 -0.000000300 -0.000000892 14 6 0.000000941 0.000001001 -0.000003436 15 6 0.000000231 -0.000000993 -0.000001595 16 6 0.000000104 -0.000002062 -0.000001308 17 6 0.000000097 0.000001268 -0.000000630 18 6 0.000000163 -0.000000667 -0.000000818 19 6 0.000000233 -0.000002115 -0.000001648 20 6 0.000000404 0.000001307 -0.000000789 21 6 -0.000001301 -0.000003040 0.000003565 22 6 0.000000178 -0.000002353 -0.000001304 23 6 0.000000287 -0.000000344 -0.000001836 24 6 0.000000161 0.000000702 -0.000000186 25 6 -0.000000974 -0.000000779 0.000005106 26 6 -0.000000013 0.000000038 -0.000000113 27 6 0.000000098 0.000002659 0.000000261 28 6 -0.000000030 0.000001245 0.000000670 29 6 -0.000000120 0.000003911 0.000000819 30 6 -0.000000087 0.000003221 0.000001089 31 6 0.000000106 0.000004484 0.000001547 32 1 0.000000549 -0.000001992 -0.000002803 33 1 -0.000000546 -0.000001655 0.000001671 34 1 -0.000000420 -0.000003438 0.000000591 35 1 0.000000881 0.000002316 -0.000002756 36 1 0.000001050 0.000001341 -0.000003685 37 1 0.000001266 0.000000745 -0.000004738 38 1 -0.000000387 0.000001475 0.000001798 39 1 0.000000178 0.000002588 -0.000000013 40 1 0.000000240 -0.000003442 -0.000002118 41 1 0.000000413 0.000002604 -0.000000720 42 1 -0.000001032 -0.000004598 0.000002719 43 1 0.000000023 -0.000003433 -0.000001209 44 1 -0.000001484 0.000000297 0.000005979 45 1 0.000000042 -0.000001421 -0.000000576 46 1 0.000000188 0.000003144 0.000000182 47 1 -0.000000058 0.000000784 0.000000585 48 1 0.000000075 0.000005395 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005979 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000069 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -5.09D-11 DEPred=-1.06D-11 R= 4.80D+00 Trust test= 4.80D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.40956666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29998 0.70002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 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D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.841975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605476 2 9 0 -3.552196 -0.914094 1.745981 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289181 -1.229420 5 7 0 -2.155336 1.985558 0.792041 6 7 0 1.555548 -1.055262 0.244779 7 7 0 -1.943822 2.720321 -0.320329 8 7 0 -3.759624 3.467971 0.783483 9 7 0 8.629807 0.828548 -1.738326 10 6 0 -1.498920 -0.196718 -0.124167 11 6 0 -0.868843 -1.561528 0.269907 12 6 0 -1.356870 0.807935 1.038796 13 6 0 -2.968061 -0.400395 -0.484619 14 6 0 -0.773304 -2.487943 -0.938983 15 6 0 0.484341 -1.383567 0.891251 16 6 0 -3.928509 -0.752154 0.455804 17 6 0 -3.410409 -0.241541 -1.794937 18 6 0 2.646541 -0.947030 1.074616 19 6 0 -5.262376 -0.941262 0.156305 20 6 0 -4.740096 -0.422357 -2.148882 21 6 0 -3.247946 2.435163 1.424836 22 6 0 2.385733 -1.203354 2.393209 23 6 0 -5.644070 -0.769090 -1.162313 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930790 3.596651 -0.276139 26 6 0 5.115886 -0.571073 1.249854 27 6 0 4.002999 -0.208013 -0.854868 28 6 0 6.321955 -0.210250 0.681426 29 6 0 5.204976 0.153636 -1.433412 30 6 0 6.373612 0.155424 -0.667381 31 6 0 7.618528 0.527017 -1.258899 32 1 0 -1.530336 -1.997879 1.019777 33 1 0 -0.309793 1.097457 1.110599 34 1 0 -1.677508 0.381426 1.984441 35 1 0 -0.088051 -2.064630 -1.668715 36 1 0 -1.750474 -2.615718 -1.401891 37 1 0 -0.402007 -3.464948 -0.634805 38 1 0 -1.000100 1.231873 -1.316831 39 1 0 -2.680047 0.024183 -2.544447 40 1 0 -5.973703 -1.208768 0.922018 41 1 0 -5.077577 -0.298336 -3.166830 42 1 0 -3.619629 1.987737 2.331491 43 1 0 3.059520 -1.180695 3.232075 44 1 0 -3.048006 4.353602 -1.033096 45 1 0 5.093736 -0.861411 2.290927 46 1 0 3.092492 -0.211885 -1.435495 47 1 0 7.227139 -0.212473 1.271162 48 1 0 5.247049 0.436311 -2.475376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534369 4.239801 6.277420 0.000000 5 N 4.946621 3.356963 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661512 3.073116 4.828742 7 N 5.862479 4.479450 6.298304 2.843793 1.349808 8 N 7.011568 4.491317 5.888896 4.798318 2.184344 9 N 9.333278 12.789777 15.664037 9.440787 11.138256 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809135 12 C 3.550779 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825447 14 C 3.952963 4.172322 6.371272 2.792282 4.991860 15 C 1.745330 4.152662 7.798573 2.983031 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194442 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235075 9.913314 4.311659 5.633644 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788279 3.378347 5.783896 4.210955 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099751 6.617451 25 C 6.978945 4.982162 6.172244 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455205 7.721181 27 C 4.959419 8.021468 10.977118 4.825133 6.741599 28 C 6.071266 9.956281 13.448885 7.373212 8.757755 29 C 6.274979 9.377454 12.186075 5.991795 7.904605 30 C 6.752638 10.270826 13.375273 7.178710 8.844335 31 C 8.176439 11.657238 14.625898 8.403758 10.092677 32 H 2.792565 2.406218 6.044672 3.293906 4.038596 33 H 3.253344 3.868233 7.398988 2.520279 2.072735 34 H 3.180021 2.291221 6.433108 3.337617 2.055085 35 H 4.377388 4.998418 6.936513 2.492932 5.170397 36 H 4.823349 4.006348 5.443761 3.067000 5.113608 37 H 3.908471 4.700924 7.049415 3.819857 5.900684 38 H 5.137417 4.527602 6.320609 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905696 40 H 6.925845 2.574770 2.601552 5.816208 4.980014 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645762 2.961079 5.841408 4.859875 2.124633 43 H 2.445002 6.781913 11.049842 6.068056 6.570666 44 H 7.934104 5.977131 6.585541 4.657650 3.120195 45 H 4.433386 8.663249 12.603468 6.945413 7.931011 46 H 4.880081 7.400457 10.050729 3.912002 6.109859 47 H 6.772712 10.812576 14.442369 8.405228 9.648406 48 H 7.094059 9.852419 12.296677 6.158020 8.238416 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000064 2.252669 0.000000 9 N 7.584627 10.834720 12.916039 0.000000 10 C 3.194213 2.957285 4.400518 10.307657 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547414 2.418461 3.593634 10.365642 1.543370 13 C 4.628598 3.288605 4.147157 11.729988 1.526363 14 C 2.979500 5.373905 6.881708 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074241 4.236195 12.846171 2.558862 17 C 5.429854 3.619112 4.531080 12.087807 2.539147 18 C 1.374995 6.038772 7.785624 6.845786 4.380058 19 C 6.819452 4.964592 4.700314 14.132042 3.846636 20 C 6.765007 4.586848 4.969381 13.434568 3.828263 21 C 6.053855 2.197193 1.319030 12.396283 3.519276 22 C 2.308005 6.442325 7.885297 7.758006 4.737196 23 C 7.341411 5.155266 5.028912 14.374554 4.311337 24 C 2.445362 6.791894 8.700632 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976969 4.057462 26 C 3.731035 7.945957 9.762482 4.820352 6.766369 27 C 2.813729 6.650230 8.743876 4.823101 5.550241 28 C 4.860384 8.826937 10.732099 3.501497 7.862267 29 C 4.194768 7.676727 9.811396 3.503990 6.839525 30 C 5.050895 8.710847 10.759203 2.586587 7.899105 31 C 6.443941 9.855457 11.928239 1.159075 9.216251 32 H 3.318408 4.922221 5.907714 10.900656 2.133958 33 H 2.977137 2.711327 4.198532 9.386434 2.147920 34 H 3.942481 3.294437 3.912066 10.968120 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009530 5.447978 6.769329 10.941955 2.747256 37 H 3.226807 6.382291 7.832656 10.061090 3.485010 38 H 3.768414 2.024624 4.126309 9.647561 1.926691 39 H 5.185099 3.571819 4.909204 11.367041 2.702149 40 H 7.561206 5.763775 5.176218 14.983010 4.705574 41 H 7.497357 5.199546 5.614895 13.827613 4.698394 42 H 6.355837 3.221359 2.146397 12.959776 3.911458 43 H 3.346880 7.271240 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218620 4.891956 45 H 4.091830 8.317132 9.969850 5.620910 7.052490 46 H 2.428332 5.933455 8.088059 5.642346 4.775026 47 H 5.825007 9.759132 11.597088 3.479686 8.836929 48 H 4.821951 7.846627 10.046456 3.484270 7.171960 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861828 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371325 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810382 20 C 4.704769 4.808444 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366319 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501149 6.979111 5.285142 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144777 6.621388 8.269688 6.568710 4.715926 27 C 5.179958 5.774626 6.983537 5.293225 4.100222 28 C 7.328224 7.754273 9.364839 7.626028 5.958056 29 C 6.537152 7.042566 8.246557 6.554558 5.481920 30 C 7.501973 7.943372 9.359979 7.624931 6.283418 31 C 8.873260 9.269093 10.655303 8.922734 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893619 4.194910 2.997308 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728847 38 H 3.215284 2.419914 2.688819 3.745829 3.730914 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669547 6.460482 41 H 5.578554 5.723180 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749425 6.231314 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779739 8.538663 6.892030 4.845437 46 H 4.519082 5.192202 6.137589 4.513462 3.686331 47 H 8.268458 8.647568 10.346990 8.606370 6.854278 48 H 6.995147 7.489943 8.494188 6.867053 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739339 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190236 6.804915 4.131264 4.812837 22 C 6.620179 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870665 7.705522 1.466535 9.215927 9.074608 25 C 4.521425 4.155539 7.319576 5.120152 4.788860 26 C 9.080991 9.059639 2.503940 10.442281 10.426596 27 C 8.057467 7.472849 2.471646 9.349188 8.840935 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370706 8.632017 3.747967 10.643847 9.987398 30 C 10.402834 9.856776 4.259227 11.716545 11.226896 31 C 11.743533 11.068671 5.686718 13.041333 12.426945 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455208 3.594598 5.440141 5.706280 34 H 2.947667 4.204132 4.614107 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415807 2.923454 5.315200 4.191090 3.782415 37 H 4.580927 4.559248 4.307631 5.533357 5.510790 38 H 3.956536 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694769 7.032601 4.001135 5.209390 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390812 4.671946 8.060212 5.861203 5.188249 45 H 9.207634 9.455105 2.734137 10.574122 10.798561 46 H 7.291320 6.512895 2.653293 8.536372 7.867823 47 H 11.198418 11.070648 4.643284 12.560336 12.448111 48 H 9.705418 8.710572 4.612886 10.921148 10.029306 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764661 8.792500 0.000000 24 C 7.847664 2.534264 9.728022 0.000000 25 C 2.083976 7.644009 5.216023 8.073965 0.000000 26 C 8.889419 3.026678 11.028800 1.398222 9.189536 27 C 8.047338 3.762481 9.668262 1.398191 7.930185 28 C 9.956599 4.405712 12.120125 2.416766 10.051005 29 C 9.210149 4.942932 10.891590 2.416757 8.909787 30 C 10.106877 5.207367 12.063349 2.792942 9.928092 31 C 11.354458 6.611674 13.326130 4.220453 11.030711 32 H 4.771386 4.225302 4.816041 5.677279 5.910959 33 H 3.243600 3.768910 6.091358 4.607994 3.877968 34 H 2.645235 4.380473 5.192241 5.889980 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978646 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581987 5.059070 5.562390 3.225334 39 H 4.678733 7.179792 3.365265 7.308237 4.239177 40 H 4.578298 8.487909 2.155553 9.943329 5.812655 41 H 5.648271 9.350619 2.135559 9.735985 5.304311 42 H 1.077201 6.800826 4.889287 8.190636 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493812 5.744408 8.685455 1.076893 45 H 9.011169 2.731423 11.279799 2.155349 9.531902 46 H 7.442413 4.017647 8.758574 2.137561 7.220040 47 H 10.805601 5.067549 13.111051 3.397111 10.958425 48 H 9.558871 5.880370 11.036014 3.397147 9.038885 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060307 7.484088 8.363947 33 H 5.678150 4.916045 6.773062 6.146175 6.979724 34 H 6.899064 6.377874 8.126459 7.687795 8.479609 35 H 6.150587 4.565749 7.074607 5.743885 6.905390 36 H 7.639321 6.260889 8.677015 7.486561 8.615075 37 H 6.509501 5.482713 7.585327 6.720877 7.682264 38 H 6.873410 5.226632 7.725622 6.299139 7.480118 39 H 8.690663 6.897224 9.565419 7.963966 9.247127 40 H 11.112746 10.182997 12.338481 11.505088 12.523714 41 H 11.112524 9.370710 12.031881 10.437429 11.729574 42 H 9.166606 8.548606 10.314501 9.767910 10.593180 43 H 2.920528 4.305737 4.253358 5.305675 5.289062 44 H 9.803745 8.399808 10.562410 9.268855 10.321112 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294469 3.328525 0.000000 34 H 9.846662 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215750 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980773 2.482550 4.885743 4.825137 1.768737 38 H 8.647597 4.021465 2.527253 3.475706 3.438399 39 H 10.390675 4.256085 4.486578 4.652261 3.442163 40 H 13.875089 4.513952 6.118342 4.702632 6.487318 41 H 12.865167 5.744480 6.555639 6.209520 5.500865 42 H 11.887842 4.687310 3.638432 2.544113 6.700400 43 H 6.623420 5.160313 4.587255 5.141619 5.891204 44 H 11.334403 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867578 6.891177 6.631547 46 H 4.589354 5.530702 4.446630 5.899227 3.688212 47 H 2.664816 8.941154 7.651604 8.952889 8.098480 48 H 2.666825 8.004644 6.646415 8.236654 5.947159 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023014 4.583692 2.405780 0.000000 40 H 5.021526 6.209496 5.975441 4.938088 0.000000 41 H 4.422091 6.188662 4.731792 2.497905 4.283760 42 H 6.214795 6.991693 4.554504 5.339768 4.212591 43 H 6.831469 5.670339 6.556946 8.231802 9.323962 44 H 7.098663 8.263757 3.744278 4.600375 6.581955 45 H 7.972309 6.748445 7.384618 9.197653 11.157185 46 H 5.406834 4.840976 4.341408 5.882832 9.420590 47 H 9.670488 8.509712 8.744787 10.619191 13.242988 48 H 7.709253 7.107698 6.403282 7.938103 11.838659 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.389268 7.447217 0.000000 44 H 5.505679 4.152652 9.280194 0.000000 45 H 11.556807 9.167443 2.264009 10.224160 0.000000 46 H 8.351947 8.005066 4.767167 7.662331 4.279379 47 H 13.080872 11.118345 4.706558 11.477685 2.452030 48 H 10.373800 10.204453 6.322578 9.286188 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333299352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934939794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2491 2064. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2504 2054. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003404 -0.000001974 2 9 0.000000084 -0.000003706 -0.000001627 3 9 0.000000420 -0.000000407 -0.000001909 4 8 -0.000000022 0.000001430 0.000000470 5 7 -0.000000997 -0.000001911 0.000002932 6 7 0.000000272 0.000000201 -0.000001135 7 7 -0.000000848 -0.000000357 0.000003817 8 7 -0.000001342 -0.000002551 0.000004727 9 7 -0.000000174 0.000005522 0.000002209 10 6 0.000000020 -0.000000365 -0.000000242 11 6 0.000000460 -0.000000706 -0.000002092 12 6 -0.000000476 -0.000001906 0.000001136 13 6 0.000000068 -0.000000436 -0.000000578 14 6 0.000000948 0.000001030 -0.000003410 15 6 0.000000427 -0.000001055 -0.000001803 16 6 0.000000184 -0.000002057 -0.000001300 17 6 0.000000310 0.000001306 -0.000000482 18 6 0.000000185 -0.000000551 -0.000000962 19 6 0.000000381 -0.000002089 -0.000001710 20 6 0.000000288 0.000001320 -0.000000990 21 6 -0.000000928 -0.000003213 0.000003122 22 6 0.000000130 -0.000002514 -0.000001261 23 6 0.000000340 -0.000000427 -0.000001334 24 6 0.000000121 0.000000722 -0.000000255 25 6 -0.000001443 -0.000000506 0.000004863 26 6 0.000000015 0.000000085 -0.000000121 27 6 0.000000118 0.000002617 0.000000286 28 6 -0.000000041 0.000001304 0.000000549 29 6 0.000000028 0.000003862 0.000000893 30 6 -0.000000041 0.000003217 0.000001012 31 6 -0.000000049 0.000004515 0.000001651 32 1 0.000000592 -0.000001969 -0.000002824 33 1 -0.000000553 -0.000001675 0.000001659 34 1 -0.000000357 -0.000003362 0.000000472 35 1 0.000000872 0.000002307 -0.000002753 36 1 0.000001046 0.000001339 -0.000003693 37 1 0.000001263 0.000000751 -0.000004754 38 1 -0.000000328 0.000001505 0.000001769 39 1 0.000000237 0.000002624 -0.000000123 40 1 0.000000323 -0.000003430 -0.000002181 41 1 0.000000374 0.000002632 -0.000000830 42 1 -0.000000956 -0.000004524 0.000002483 43 1 0.000000063 -0.000003444 -0.000001174 44 1 -0.000001490 0.000000385 0.000005921 45 1 0.000000038 -0.000001373 -0.000000525 46 1 0.000000196 0.000003111 0.000000173 47 1 -0.000000081 0.000000817 0.000000607 48 1 0.000000063 0.000005341 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000035 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.55D-11 DEPred=-2.84D-11 R=-8.96D-01 Trust test=-8.96D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.47153858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70639 0.29361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 0.00000 1.78906 A8 1.79045 0.00000 -0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.667248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597311 2.605475 2 9 0 -3.552196 -0.914098 1.745980 3 9 0 -6.931268 -0.946170 -1.482601 4 8 0 -0.781812 0.289184 -1.229419 5 7 0 -2.155339 1.985558 0.792044 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943824 2.720323 -0.320324 8 7 0 -3.759627 3.467970 0.783487 9 7 0 8.629810 0.828540 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269905 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487940 -0.938986 15 6 0 0.484341 -1.383566 0.891250 16 6 0 -3.928509 -0.752156 0.455803 17 6 0 -3.410410 -0.241538 -1.794937 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941265 0.156304 20 6 0 -4.740096 -0.422354 -2.148883 21 6 0 -3.247949 2.435161 1.424839 22 6 0 2.385732 -1.203353 2.393207 23 6 0 -5.644070 -0.769091 -1.162314 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930792 3.596652 -0.276133 26 6 0 5.115885 -0.571062 1.249856 27 6 0 4.003003 -0.208025 -0.854872 28 6 0 6.321954 -0.210241 0.681429 29 6 0 5.204980 0.153622 -1.433416 30 6 0 6.373615 0.155421 -0.667381 31 6 0 7.618531 0.527012 -1.258900 32 1 0 -1.530335 -1.997879 1.019774 33 1 0 -0.309795 1.097458 1.110602 34 1 0 -1.677509 0.381425 1.984442 35 1 0 -0.088051 -2.064625 -1.668717 36 1 0 -1.750473 -2.615715 -1.401894 37 1 0 -0.402006 -3.464946 -0.634809 38 1 0 -1.000100 1.231876 -1.316828 39 1 0 -2.680048 0.024188 -2.544446 40 1 0 -5.973702 -1.208774 0.922016 41 1 0 -5.077578 -0.298331 -3.166830 42 1 0 -3.619633 1.987732 2.331492 43 1 0 3.059520 -1.180694 3.232074 44 1 0 -3.048008 4.353605 -1.033089 45 1 0 5.093733 -0.861389 2.290932 46 1 0 3.092497 -0.211906 -1.435501 47 1 0 7.227137 -0.212455 1.271168 48 1 0 5.247056 0.436287 -2.475382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946619 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828744 7 N 5.862477 4.479452 6.298306 2.843793 1.349808 8 N 7.011566 4.491318 5.888896 4.798317 2.184344 9 N 9.333278 12.789779 15.664040 9.440791 11.138263 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311660 5.633646 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788277 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055695 5.099753 6.617454 25 C 6.978943 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455204 7.721178 27 C 4.959419 8.021471 10.977121 4.825139 6.741611 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377458 12.186078 5.991801 7.904616 30 C 6.752638 10.270828 13.375275 7.178713 8.844341 31 C 8.176439 11.657240 14.625901 8.403761 10.092684 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253341 3.868233 7.398988 2.520279 2.072735 34 H 3.180019 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819856 5.900684 38 H 5.137415 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645761 2.961079 5.841405 4.859874 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934101 5.977133 6.585543 4.657650 3.120195 45 H 4.433385 8.663246 12.603467 6.945410 7.931003 46 H 4.880082 7.400462 10.050733 3.912012 6.109876 47 H 6.772712 10.812574 14.442369 8.405227 9.648402 48 H 7.094059 9.852425 12.296682 6.158029 8.238432 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834727 12.916048 0.000000 10 C 3.194214 2.957285 4.400518 10.307660 0.000000 11 C 2.476815 4.454008 5.823765 9.998491 1.554026 12 C 3.547416 2.418461 3.593634 10.365647 1.543370 13 C 4.628599 3.288606 4.147157 11.729991 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846174 2.558862 17 C 5.429855 3.619113 4.531078 12.087811 2.539147 18 C 1.374995 6.038773 7.785625 6.845786 4.380058 19 C 6.819452 4.964594 4.700315 14.132044 3.846636 20 C 6.765008 4.586849 4.969380 13.434571 3.828263 21 C 6.053857 2.197193 1.319030 12.396290 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028911 14.374557 4.311337 24 C 2.445362 6.791896 8.700635 5.379526 5.486832 25 C 6.483741 1.320611 1.351415 11.976977 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650242 8.743889 4.823101 5.550246 28 C 4.860384 8.826936 10.732098 3.501497 7.862268 29 C 4.194768 7.676739 9.811409 3.503990 6.839529 30 C 5.050895 8.710852 10.759209 2.586587 7.899108 31 C 6.443942 9.855464 11.928247 1.159075 9.216254 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977139 2.711326 4.198532 9.386440 2.147920 34 H 3.942482 3.294437 3.912066 10.968124 2.193712 35 H 2.716928 5.306391 7.078375 9.185660 2.804509 36 H 4.009529 5.447979 6.769328 10.941954 2.747256 37 H 3.226805 6.382292 7.832656 10.061087 3.485010 38 H 3.768415 2.024625 4.126309 9.647565 1.926691 39 H 5.185100 3.571819 4.909202 11.367045 2.702149 40 H 7.561207 5.763777 5.176219 14.983012 4.705574 41 H 7.497358 5.199547 5.614893 13.827616 4.698394 42 H 6.355839 3.221359 2.146397 12.959784 3.911457 43 H 3.346880 7.271238 8.608508 7.731108 5.745602 44 H 7.216752 2.096394 2.142592 12.218628 4.891956 45 H 4.091831 8.317122 9.969840 5.620910 7.052487 46 H 2.428332 5.933474 8.088078 5.642346 4.775034 47 H 5.825007 9.759126 11.597083 3.479687 8.836928 48 H 4.821950 7.846645 10.046475 3.484271 7.171967 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501151 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568713 4.715926 27 C 5.179958 5.774635 6.983541 5.293221 4.100222 28 C 7.328225 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042575 8.246561 6.554554 5.481920 30 C 7.501973 7.943376 9.359981 7.624930 6.283419 31 C 8.873260 9.269098 10.655306 8.922733 7.692212 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419914 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669545 6.460482 41 H 5.578554 5.723180 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749423 6.231312 5.502958 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006833 45 H 6.334591 6.779733 8.538661 6.892035 4.845438 46 H 4.519082 5.192216 6.137596 4.513454 3.686331 47 H 8.268458 8.647565 10.346989 8.606373 6.854278 48 H 6.995147 7.489955 8.494194 6.867047 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380095 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319577 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057471 7.472853 2.471646 9.349191 8.840938 28 C 10.267257 10.042523 3.769099 11.619245 11.420359 29 C 9.370710 8.632021 3.747967 10.643850 9.987402 30 C 10.402836 9.856779 4.259227 11.716546 11.226898 31 C 11.743535 11.068674 5.686718 13.041335 12.426948 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600561 4.956727 36 H 3.415806 2.923454 5.315200 4.191089 3.782415 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874898 5.005962 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694766 7.032603 4.001133 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390814 4.671947 8.060213 5.861205 5.188251 45 H 9.207631 9.455103 2.734137 10.574120 10.798560 46 H 7.291326 6.512900 2.653294 8.536376 7.867828 47 H 11.198416 11.070648 4.643284 12.560335 12.448111 48 H 9.705423 8.710578 4.612886 10.921153 10.029311 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847667 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216024 8.073968 0.000000 26 C 8.889416 3.026677 11.028800 1.398222 9.189532 27 C 8.047349 3.762481 9.668265 1.398191 7.930197 28 C 9.956599 4.405712 12.120125 2.416767 10.051003 29 C 9.210161 4.942933 10.891593 2.416757 8.909801 30 C 10.106884 5.207367 12.063351 2.792942 9.928098 31 C 11.354466 6.611674 13.326133 4.220453 11.030718 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607997 3.877967 34 H 2.645235 4.380473 5.192241 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696294 5.918204 5.337360 7.509299 38 H 3.743989 5.581986 5.059071 5.562391 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239176 40 H 4.578298 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800826 4.889284 8.190639 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493811 5.744410 8.685458 1.076893 45 H 9.011161 2.731422 11.279798 2.155349 9.531891 46 H 7.442430 4.017648 8.758579 2.137561 7.220060 47 H 10.805597 5.067549 13.111051 3.397111 10.958419 48 H 9.558888 5.880371 11.036019 3.397147 9.038905 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916056 6.773061 6.146186 6.979729 34 H 6.899062 6.377882 8.126458 7.687803 8.479613 35 H 6.150590 4.565745 7.074609 5.743881 6.905389 36 H 7.639323 6.260886 8.677016 7.486558 8.615074 37 H 6.509504 5.482706 7.585329 6.720870 7.682262 38 H 6.873408 5.226640 7.725621 6.299147 7.480121 39 H 8.690663 6.897228 9.565420 7.963970 9.247129 40 H 11.112745 10.183000 12.338481 11.505091 12.523715 41 H 11.112524 9.370713 12.031882 10.437432 11.729576 42 H 9.166604 8.548617 10.314501 9.767921 10.593187 43 H 2.920527 4.305737 4.253357 5.305676 5.289062 44 H 9.803741 8.399821 10.562408 9.268869 10.321118 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328525 0.000000 34 H 9.846666 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825137 1.768737 38 H 8.647601 4.021465 2.527252 3.475706 3.438399 39 H 10.390678 4.256086 4.486578 4.652261 3.442164 40 H 13.875091 4.513952 6.118342 4.702632 6.487317 41 H 12.865169 5.744480 6.555639 6.209520 5.500865 42 H 11.887849 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891205 44 H 11.334411 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867570 6.891171 6.631552 46 H 4.589354 5.530701 4.446647 5.899239 3.688204 47 H 2.664816 8.941155 7.651601 8.952887 8.098483 48 H 2.666825 8.004643 6.646429 8.236665 5.947154 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021524 6.209494 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831470 5.670340 6.556944 8.231802 9.323961 44 H 7.098664 8.263757 3.744279 4.600374 6.581958 45 H 7.972313 6.748453 7.384612 9.197652 11.157183 46 H 5.406828 4.840964 4.341422 5.882838 9.420595 47 H 9.670491 8.509716 8.744784 10.619191 13.242987 48 H 7.709248 7.107688 6.403294 7.938109 11.838664 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.389268 7.447217 0.000000 44 H 5.505680 4.152652 9.280193 0.000000 45 H 11.556806 9.167435 2.264006 10.224149 0.000000 46 H 8.351952 8.005082 4.767169 7.662351 4.279379 47 H 13.080872 11.118342 4.706556 11.477679 2.452030 48 H 10.373805 10.204469 6.322579 9.286209 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331869534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933509989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1639 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000003392 -0.000002017 2 9 0.000000108 -0.000003722 -0.000001511 3 9 0.000000455 -0.000000402 -0.000001883 4 8 -0.000000021 0.000001445 0.000000476 5 7 -0.000000872 -0.000001894 0.000002741 6 7 0.000000288 0.000000210 -0.000001169 7 7 -0.000000952 -0.000000266 0.000003767 8 7 -0.000001359 -0.000002474 0.000004658 9 7 -0.000000134 0.000005540 0.000002190 10 6 0.000000045 -0.000000355 -0.000000272 11 6 0.000000493 -0.000000694 -0.000002118 12 6 -0.000000445 -0.000001939 0.000001148 13 6 0.000000144 -0.000000389 -0.000000693 14 6 0.000000951 0.000001037 -0.000003419 15 6 0.000000367 -0.000001083 -0.000001745 16 6 0.000000176 -0.000002049 -0.000001287 17 6 0.000000240 0.000001295 -0.000000535 18 6 0.000000185 -0.000000561 -0.000000901 19 6 0.000000298 -0.000002101 -0.000001708 20 6 0.000000327 0.000001314 -0.000000932 21 6 -0.000001037 -0.000003163 0.000003232 22 6 0.000000139 -0.000002517 -0.000001260 23 6 0.000000343 -0.000000401 -0.000001480 24 6 0.000000131 0.000000722 -0.000000253 25 6 -0.000001320 -0.000000646 0.000004901 26 6 0.000000091 0.000000081 -0.000000123 27 6 0.000000156 0.000002655 0.000000229 28 6 -0.000000018 0.000001336 0.000000383 29 6 0.000000168 0.000003888 0.000000972 30 6 0.000000027 0.000003239 0.000000993 31 6 -0.000000322 0.000004428 0.000001781 32 1 0.000000574 -0.000001979 -0.000002804 33 1 -0.000000545 -0.000001675 0.000001662 34 1 -0.000000377 -0.000003385 0.000000512 35 1 0.000000868 0.000002307 -0.000002748 36 1 0.000001042 0.000001338 -0.000003695 37 1 0.000001265 0.000000745 -0.000004748 38 1 -0.000000344 0.000001488 0.000001785 39 1 0.000000216 0.000002608 -0.000000089 40 1 0.000000301 -0.000003433 -0.000002157 41 1 0.000000390 0.000002622 -0.000000788 42 1 -0.000000987 -0.000004558 0.000002566 43 1 0.000000058 -0.000003441 -0.000001186 44 1 -0.000001494 0.000000356 0.000005948 45 1 0.000000030 -0.000001407 -0.000000527 46 1 0.000000170 0.000003129 0.000000180 47 1 -0.000000125 0.000000789 0.000000588 48 1 0.000000041 0.000005353 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000024 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.27D-12 DEPred=-3.67D-12 R= 6.20D-01 Trust test= 6.20D-01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.92701488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 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1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 -0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 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2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 -0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86812 D6 -0.79136 0.00000 0.00000 -0.00000 -0.00000 -0.79136 D7 1.33324 0.00000 0.00000 -0.00000 -0.00000 1.33324 D8 3.02527 -0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00000 0.00000 -1.01678 D11 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0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.255117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597322 2.605477 2 9 0 -3.552194 -0.914082 1.745985 3 9 0 -6.931271 -0.946167 -1.482590 4 8 0 -0.781812 0.289171 -1.229427 5 7 0 -2.155329 1.985559 0.792031 6 7 0 1.555546 -1.055264 0.244780 7 7 0 -1.943818 2.720315 -0.320344 8 7 0 -3.759612 3.467977 0.783473 9 7 0 8.629799 0.828569 -1.738318 10 6 0 -1.498919 -0.196722 -0.124171 11 6 0 -0.868845 -1.561531 0.269908 12 6 0 -1.356863 0.807936 1.038788 13 6 0 -2.968061 -0.400397 -0.484619 14 6 0 -0.773306 -2.487951 -0.938978 15 6 0 0.484339 -1.383571 0.891253 16 6 0 -3.928508 -0.752148 0.455808 17 6 0 -3.410410 -0.241550 -1.794937 18 6 0 2.646540 -0.947034 1.074618 19 6 0 -5.262377 -0.941254 0.156312 20 6 0 -4.740098 -0.422365 -2.148880 21 6 0 -3.247934 2.435171 1.424830 22 6 0 2.385732 -1.203362 2.393210 23 6 0 -5.644072 -0.769090 -1.162307 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930783 3.596649 -0.276153 26 6 0 5.115888 -0.571099 1.249849 27 6 0 4.002991 -0.207982 -0.854858 28 6 0 6.321956 -0.210271 0.681422 29 6 0 5.204966 0.153673 -1.433400 30 6 0 6.373607 0.155435 -0.667376 31 6 0 7.618522 0.527034 -1.258893 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309786 1.097456 1.110587 34 1 0 -1.677500 0.381432 1.984436 35 1 0 -0.088052 -2.064642 -1.668710 36 1 0 -1.750476 -2.615725 -1.401887 37 1 0 -0.402013 -3.464956 -0.634796 38 1 0 -1.000100 1.231862 -1.316842 39 1 0 -2.680049 0.024168 -2.544450 40 1 0 -5.973703 -1.208755 0.922027 41 1 0 -5.077581 -0.298349 -3.166828 42 1 0 -3.619613 1.987750 2.331489 43 1 0 3.059519 -1.180702 3.232076 44 1 0 -3.048001 4.353596 -1.033114 45 1 0 5.093743 -0.861464 2.290915 46 1 0 3.092480 -0.211836 -1.435479 47 1 0 7.227144 -0.212514 1.271153 48 1 0 5.247035 0.436372 -2.475358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946628 3.356960 6.048020 2.974992 0.000000 6 N 2.557928 5.325651 8.661511 3.073115 4.828735 7 N 5.862488 4.479445 6.298301 2.843793 1.349808 8 N 7.011574 4.491313 5.888899 4.798320 2.184344 9 N 9.333277 12.789768 15.664035 9.440781 11.138235 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550786 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172326 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798572 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235072 9.913313 4.311661 5.633640 19 C 6.509653 2.335064 2.339067 4.848678 4.315567 20 C 7.344470 4.101569 2.349372 4.125495 4.596530 21 C 5.788283 3.378344 5.783901 4.210957 1.340288 22 C 1.712068 5.980096 10.094281 5.038301 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603868 11.055693 5.099750 6.617442 25 C 6.978953 4.982157 6.172242 4.057859 2.082776 26 C 4.700953 8.689041 12.358841 6.455210 7.721185 27 C 4.959418 8.021457 10.977115 4.825122 6.741570 28 C 6.071266 9.956278 13.448885 7.373215 8.757754 29 C 6.274978 9.377443 12.186071 5.991784 7.904574 30 C 6.752637 10.270818 13.375272 7.178705 8.844319 31 C 8.176438 11.657230 14.625896 8.403752 10.092658 32 H 2.792564 2.406219 6.044669 3.293906 4.038596 33 H 3.253354 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291221 6.433109 3.337616 2.055085 35 H 4.377384 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006354 5.443764 3.066997 5.113609 37 H 3.908465 4.700927 7.049416 3.819856 5.900684 38 H 5.137426 4.527601 6.320607 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816208 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424791 42 H 5.645764 2.961079 5.841417 4.859878 2.124632 43 H 2.445002 6.781910 11.049841 6.068060 6.570667 44 H 7.934112 5.977126 6.585538 4.657651 3.120195 45 H 4.433386 8.663252 12.603470 6.945423 7.931030 46 H 4.880080 7.400442 10.050723 3.911981 6.109815 47 H 6.772713 10.812576 14.442371 8.405234 9.648413 48 H 7.094058 9.852406 12.296672 6.158003 8.238374 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834701 12.916014 0.000000 10 C 3.194210 2.957283 4.400519 10.307650 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547406 2.418460 3.593634 10.365625 1.543370 13 C 4.628596 3.288602 4.147159 11.729983 1.526363 14 C 2.979502 5.373904 6.881710 10.002832 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236194 12.846165 2.558862 17 C 5.429853 3.619111 4.531085 12.087804 2.539147 18 C 1.374995 6.038771 7.785619 6.845785 4.380056 19 C 6.819450 4.964587 4.700314 14.132037 3.846636 20 C 6.765006 4.586847 4.969387 13.434566 3.828263 21 C 6.053848 2.197193 1.319030 12.396258 3.519277 22 C 2.308005 6.442330 7.885297 7.758006 4.737198 23 C 7.341410 5.155262 5.028915 14.374551 4.311337 24 C 2.445362 6.791888 8.700622 5.379525 5.486828 25 C 6.483735 1.320611 1.351415 11.976947 4.057462 26 C 3.731034 7.945966 9.762487 4.820351 6.766371 27 C 2.813730 6.650201 8.743844 4.823100 5.550230 28 C 4.860383 8.826941 10.732098 3.501497 7.862267 29 C 4.194769 7.676696 9.811361 3.503989 6.839513 30 C 5.050894 8.710833 10.759183 2.586587 7.899099 31 C 6.443941 9.855441 11.928216 1.159075 9.216244 32 H 3.318408 4.922220 5.907713 10.900657 2.133958 33 H 2.977128 2.711328 4.198532 9.386413 2.147920 34 H 3.942472 3.294436 3.912066 10.968102 2.193712 35 H 2.716930 5.306391 7.078378 9.185665 2.804510 36 H 4.009531 5.447976 6.769332 10.941959 2.747256 37 H 3.226811 6.382290 7.832657 10.061101 3.485011 38 H 3.768414 2.024625 4.126310 9.647552 1.926691 39 H 5.185099 3.571820 4.909211 11.367039 2.702149 40 H 7.561205 5.763770 5.176216 14.983004 4.705574 41 H 7.497357 5.199545 5.614903 13.827612 4.698394 42 H 6.355829 3.221359 2.146397 12.959750 3.911461 43 H 3.346880 7.271245 8.608508 7.731107 5.745605 44 H 7.216747 2.096394 2.142592 12.218599 4.891955 45 H 4.091828 8.317156 9.969871 5.620910 7.052497 46 H 2.428334 5.933408 8.088011 5.642346 4.775008 47 H 5.825005 9.759145 11.597097 3.479686 8.836932 48 H 4.821952 7.846582 10.046408 3.484270 7.171945 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371320 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633135 6.120545 21 C 4.792446 2.524494 3.429981 5.995706 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501140 6.979109 5.285145 3.571651 25 C 5.581810 3.461678 4.002652 6.489715 6.150487 26 C 6.144776 6.621390 8.269689 6.568706 4.715925 27 C 5.179959 5.774602 6.983529 5.293236 4.100222 28 C 7.328223 7.754271 9.364839 7.626025 5.958055 29 C 6.537153 7.042541 8.246549 6.554569 5.481920 30 C 7.501972 7.943358 9.359975 7.624935 6.283418 31 C 8.873259 9.269077 10.655298 8.922739 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703446 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039433 3.415549 5.669551 6.460481 41 H 5.578552 5.723182 3.413903 5.318313 6.969984 42 H 4.941077 2.860607 3.749430 6.231317 5.502955 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786198 7.210400 7.006833 45 H 6.334588 6.779752 8.538668 6.892019 4.845436 46 H 4.519083 5.192165 6.137577 4.513482 3.686332 47 H 8.268456 8.647572 10.346992 8.606364 6.854277 48 H 6.995148 7.489910 8.494177 6.867069 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400175 4.190243 6.804908 4.131267 4.812844 22 C 6.620178 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870661 7.705521 1.466535 9.215924 9.074608 25 C 4.521422 4.155541 7.319574 5.120149 4.788862 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057459 7.472844 2.471646 9.349181 8.840931 28 C 10.267256 10.042524 3.769098 11.619244 11.420360 29 C 9.370698 8.632012 3.747967 10.643840 9.987394 30 C 10.402828 9.856774 4.259227 11.716540 11.226894 31 C 11.743527 11.068668 5.686718 13.041328 12.426944 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594593 5.440141 5.706281 34 H 2.947668 4.204134 4.614099 4.235903 5.206716 35 H 4.580974 3.791789 4.031487 5.600567 4.956730 36 H 3.415812 2.923453 5.315200 4.191096 3.782415 37 H 4.580930 4.559247 4.307633 5.533359 5.510789 38 H 3.956533 2.865155 4.874900 5.005958 4.173288 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334762 4.694778 7.032592 4.001142 5.209400 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390807 4.671947 8.060211 5.861197 5.188249 45 H 9.207637 9.455110 2.734136 10.574124 10.798565 46 H 7.291308 6.512885 2.653293 8.536362 7.867817 47 H 11.198419 11.070651 4.643283 12.560337 12.448114 48 H 9.705406 8.710564 4.612886 10.921139 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792499 0.000000 24 C 7.847652 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216022 8.073958 0.000000 26 C 8.889421 3.026679 11.028801 1.398222 9.189544 27 C 8.047307 3.762479 9.668257 1.398191 7.930154 28 C 9.956596 4.405712 12.120125 2.416766 10.051008 29 C 9.210116 4.942931 10.891585 2.416757 8.909754 30 C 10.106858 5.207366 12.063346 2.792941 9.928076 31 C 11.354436 6.611673 13.326127 4.220452 11.030691 32 H 4.771386 4.225302 4.816039 5.677280 5.910958 33 H 3.243600 3.768912 6.091358 4.607983 3.877968 34 H 2.645235 4.380470 5.192243 5.889969 4.125361 35 H 6.308975 4.833281 5.727501 4.808715 6.486182 36 H 5.978650 5.788415 4.315965 6.336007 6.422927 37 H 6.866792 4.696291 5.918205 5.337366 7.509299 38 H 3.743991 5.581994 5.059068 5.562389 3.225335 39 H 4.678740 7.179794 3.365265 7.308237 4.239182 40 H 4.578299 8.487906 2.155553 9.943326 5.812650 41 H 5.648279 9.350620 2.135559 9.735985 5.304315 42 H 1.077201 6.800821 4.889296 8.190622 3.140515 43 H 7.491638 1.076197 9.758716 2.940266 8.427008 44 H 3.124390 8.493817 5.744405 8.685450 1.076893 45 H 9.011186 2.731425 11.279802 2.155349 9.531926 46 H 7.442369 4.017645 8.758567 2.137561 7.219992 47 H 10.805605 5.067550 13.111053 3.397110 10.958438 48 H 9.558826 5.880368 11.036008 3.397147 9.038836 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678153 4.916014 6.773059 6.146145 6.979707 34 H 6.899062 6.377850 8.126453 7.687771 8.479594 35 H 6.150581 4.565761 7.074603 5.743895 6.905393 36 H 7.639317 6.260898 8.677012 7.486571 8.615078 37 H 6.509495 5.482733 7.585325 6.720897 7.682274 38 H 6.873419 5.226615 7.725627 6.299122 7.480112 39 H 8.690667 6.897220 9.565422 7.963961 9.247126 40 H 11.112745 10.182990 12.338479 11.505081 12.523709 41 H 11.112526 9.370707 12.031883 10.437427 11.729574 42 H 9.166604 8.548575 10.314495 9.767877 10.593159 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803756 8.399778 10.562415 9.268822 10.321096 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294450 3.328527 0.000000 34 H 9.846645 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674944 0.000000 36 H 9.883092 2.508917 4.709122 4.522771 1.771593 37 H 8.980783 2.482550 4.885742 4.825136 1.768737 38 H 8.647589 4.021465 2.527254 3.475707 3.438399 39 H 10.390673 4.256082 4.486579 4.652262 3.442165 40 H 13.875084 4.513952 6.118342 4.702634 6.487323 41 H 12.865166 5.744476 6.555640 6.209522 5.500868 42 H 11.887818 4.687311 3.638430 2.544112 6.700403 43 H 6.623418 5.160313 4.587258 5.141616 5.891202 44 H 11.334385 6.845356 4.764003 5.173197 7.096413 45 H 4.572043 6.840005 5.867595 6.891186 6.631535 46 H 4.589354 5.530704 4.446584 5.899194 3.688234 47 H 2.664815 8.941153 7.651609 8.952890 8.098473 48 H 2.666825 8.004646 6.646375 8.236623 5.947176 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583690 2.405779 0.000000 40 H 5.021532 6.209499 5.975439 4.938088 0.000000 41 H 4.422089 6.188661 4.731790 2.497905 4.283760 42 H 6.214801 6.991696 4.554507 5.339777 4.212596 43 H 6.831469 5.670337 6.556953 8.231805 9.323959 44 H 7.098662 8.263757 3.744279 4.600378 6.581949 45 H 7.972299 6.748428 7.384636 9.197659 11.157187 46 H 5.406851 4.841009 4.341376 5.882823 9.420581 47 H 9.670482 8.509704 8.744798 10.619196 13.242989 48 H 7.709267 7.107727 6.403255 7.938095 11.838650 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505681 4.152652 9.280200 0.000000 45 H 11.556811 9.167455 2.264014 10.224188 0.000000 46 H 8.351943 8.005024 4.767164 7.662282 4.279378 47 H 13.080875 11.118346 4.706560 11.477701 2.452030 48 H 10.373796 10.204411 6.322575 9.286137 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336204435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937844882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1274 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3415 476. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000003312 -0.000001941 2 9 0.000000129 -0.000003734 -0.000001411 3 9 0.000000397 -0.000000411 -0.000001912 4 8 -0.000000058 0.000001458 0.000000477 5 7 -0.000000777 -0.000001929 0.000002783 6 7 0.000000230 0.000000229 -0.000001088 7 7 -0.000001019 -0.000000080 0.000003797 8 7 -0.000001283 -0.000002289 0.000004679 9 7 -0.000000196 0.000005493 0.000002213 10 6 0.000000062 -0.000000378 -0.000000243 11 6 0.000000514 -0.000000690 -0.000002114 12 6 -0.000000454 -0.000002021 0.000001127 13 6 0.000000133 -0.000000397 -0.000000730 14 6 0.000000940 0.000001066 -0.000003411 15 6 0.000000459 -0.000001120 -0.000001891 16 6 0.000000313 -0.000002008 -0.000001372 17 6 0.000000187 0.000001302 -0.000000548 18 6 0.000000239 -0.000000494 -0.000000884 19 6 0.000000113 -0.000002127 -0.000001780 20 6 0.000000386 0.000001323 -0.000000925 21 6 -0.000001118 -0.000003235 0.000003141 22 6 0.000000125 -0.000002606 -0.000001327 23 6 0.000000450 -0.000000380 -0.000001452 24 6 0.000000057 0.000000714 -0.000000272 25 6 -0.000001323 -0.000000811 0.000004776 26 6 0.000000055 0.000000097 -0.000000131 27 6 0.000000094 0.000002601 0.000000302 28 6 -0.000000081 0.000001293 0.000000538 29 6 0.000000046 0.000003857 0.000000898 30 6 -0.000000032 0.000003195 0.000001039 31 6 0.000000022 0.000004581 0.000001626 32 1 0.000000569 -0.000001991 -0.000002783 33 1 -0.000000540 -0.000001672 0.000001659 34 1 -0.000000374 -0.000003382 0.000000555 35 1 0.000000865 0.000002307 -0.000002746 36 1 0.000001034 0.000001340 -0.000003700 37 1 0.000001266 0.000000742 -0.000004751 38 1 -0.000000300 0.000001483 0.000001796 39 1 0.000000197 0.000002599 -0.000000068 40 1 0.000000318 -0.000003445 -0.000002117 41 1 0.000000387 0.000002625 -0.000000758 42 1 -0.000001007 -0.000004611 0.000002604 43 1 0.000000058 -0.000003452 -0.000001189 44 1 -0.000001513 0.000000365 0.000005985 45 1 0.000000036 -0.000001372 -0.000000517 46 1 0.000000186 0.000003117 0.000000168 47 1 -0.000000088 0.000000812 0.000000608 48 1 0.000000054 0.000005348 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005985 RMS 0.000001941 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 0.000000028 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.09D-11 DEPred=-5.26D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.38617498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.998005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597308 2.605475 2 9 0 -3.552197 -0.914103 1.745978 3 9 0 -6.931267 -0.946170 -1.482605 4 8 0 -0.781812 0.289188 -1.229415 5 7 0 -2.155342 1.985557 0.792049 6 7 0 1.555550 -1.055260 0.244777 7 7 0 -1.943822 2.720326 -0.320316 8 7 0 -3.759632 3.467966 0.783489 9 7 0 8.629812 0.828532 -1.738331 10 6 0 -1.498921 -0.196715 -0.124165 11 6 0 -0.868842 -1.561525 0.269905 12 6 0 -1.356874 0.807934 1.038801 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773303 -2.487936 -0.938988 15 6 0 0.484342 -1.383565 0.891249 16 6 0 -3.928509 -0.752158 0.455802 17 6 0 -3.410409 -0.241534 -1.794936 18 6 0 2.646543 -0.947027 1.074614 19 6 0 -5.262376 -0.941267 0.156301 20 6 0 -4.740095 -0.422350 -2.148883 21 6 0 -3.247957 2.435156 1.424839 22 6 0 2.385733 -1.203351 2.393207 23 6 0 -5.644069 -0.769090 -1.162316 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930793 3.596654 -0.276127 26 6 0 5.115884 -0.571049 1.249858 27 6 0 4.003007 -0.208040 -0.854877 28 6 0 6.321953 -0.210231 0.681430 29 6 0 5.204984 0.153606 -1.433421 30 6 0 6.373616 0.155417 -0.667384 31 6 0 7.618533 0.527006 -1.258903 32 1 0 -1.530333 -1.997880 1.019774 33 1 0 -0.309798 1.097458 1.110608 34 1 0 -1.677513 0.381423 1.984445 35 1 0 -0.088052 -2.064620 -1.668719 36 1 0 -1.750473 -2.615711 -1.401895 37 1 0 -0.402004 -3.464942 -0.634813 38 1 0 -1.000098 1.231881 -1.316821 39 1 0 -2.680047 0.024195 -2.544445 40 1 0 -5.973702 -1.208779 0.922012 41 1 0 -5.077576 -0.298324 -3.166830 42 1 0 -3.619644 1.987723 2.331489 43 1 0 3.059521 -1.180693 3.232073 44 1 0 -3.048007 4.353609 -1.033081 45 1 0 5.093730 -0.861364 2.290938 46 1 0 3.092502 -0.211929 -1.435509 47 1 0 7.227134 -0.212434 1.271172 48 1 0 5.247061 0.436259 -2.475391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277420 0.000000 5 N 4.946616 3.356965 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073116 4.828746 7 N 5.862472 4.479456 6.298310 2.843794 1.349808 8 N 7.011564 4.491319 5.888892 4.798315 2.184344 9 N 9.333278 12.789783 15.664040 9.440792 11.138271 10 C 3.794060 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340580 2.383417 3.809135 12 C 3.550774 2.878360 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952965 4.172319 6.371270 2.792283 4.991859 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579332 3.718341 3.279065 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235077 9.913315 4.311658 5.633647 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788276 3.378347 5.783889 4.210952 1.340288 22 C 1.712068 5.980099 10.094283 5.038294 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603876 11.055695 5.099752 6.617458 25 C 6.978939 4.982166 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455201 7.721175 27 C 4.959419 8.021476 10.977122 4.825143 6.741623 28 C 6.071266 9.956281 13.448884 7.373210 8.757753 29 C 6.274980 9.377463 12.186079 5.991805 7.904629 30 C 6.752638 10.270831 13.375276 7.178714 8.844347 31 C 8.176439 11.657244 14.625901 8.403763 10.092691 32 H 2.792564 2.406216 6.044673 3.293906 4.038596 33 H 3.253337 3.868233 7.398987 2.520279 2.072735 34 H 3.180018 2.291221 6.433106 3.337617 2.055085 35 H 4.377390 4.998415 6.936509 2.492931 5.170396 36 H 4.823351 4.006343 5.443759 3.067001 5.113607 37 H 3.908475 4.700922 7.049414 3.819856 5.900684 38 H 5.137410 4.527604 6.320613 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905693 40 H 6.925845 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645761 2.961075 5.841394 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068053 6.570665 44 H 7.934097 5.977137 6.585547 4.657650 3.120195 45 H 4.433385 8.663245 12.603466 6.945405 7.930994 46 H 4.880083 7.400469 10.050735 3.912021 6.109895 47 H 6.772712 10.812574 14.442367 8.405224 9.648398 48 H 7.094059 9.852431 12.296683 6.158035 8.238450 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000068 2.252669 0.000000 9 N 7.584628 10.834732 12.916057 0.000000 10 C 3.194215 2.957287 4.400516 10.307663 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547419 2.418461 3.593634 10.365654 1.543369 13 C 4.628599 3.288610 4.147154 11.729993 1.526363 14 C 2.979499 5.373907 6.881705 10.002824 2.537745 15 C 1.293521 4.919939 6.446727 8.840630 2.524482 16 C 5.496481 4.074247 4.236195 12.846176 2.558862 17 C 5.429855 3.619115 4.531073 12.087811 2.539147 18 C 1.374995 6.038772 7.785628 6.845786 4.380058 19 C 6.819453 4.964598 4.700313 14.132046 3.846636 20 C 6.765007 4.586852 4.969374 13.434570 3.828263 21 C 6.053860 2.197193 1.319030 12.396301 3.519273 22 C 2.308005 6.442321 7.885297 7.758007 4.737195 23 C 7.341411 5.155271 5.028907 14.374557 4.311337 24 C 2.445362 6.791896 8.700639 5.379526 5.486833 25 C 6.483742 1.320611 1.351415 11.976983 4.057462 26 C 3.731036 7.945946 9.762476 4.820352 6.766366 27 C 2.813728 6.650253 8.743903 4.823101 5.550251 28 C 4.860385 8.826931 10.732097 3.501497 7.862267 29 C 4.194768 7.676750 9.811424 3.503990 6.839534 30 C 5.050895 8.710856 10.759217 2.586587 7.899110 31 C 6.443942 9.855468 11.928255 1.159075 9.216257 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977143 2.711325 4.198532 9.386448 2.147920 34 H 3.942487 3.294437 3.912067 10.968132 2.193712 35 H 2.716928 5.306391 7.078372 9.185659 2.804509 36 H 4.009529 5.447981 6.769325 10.941953 2.747256 37 H 3.226804 6.382293 7.832654 10.061082 3.485010 38 H 3.768414 2.024625 4.126307 9.647567 1.926692 39 H 5.185100 3.571820 4.909196 11.367044 2.702149 40 H 7.561207 5.763782 5.176219 14.983014 4.705574 41 H 7.497358 5.199549 5.614886 13.827614 4.698394 42 H 6.355843 3.221359 2.146397 12.959797 3.911454 43 H 3.346880 7.271235 8.608510 7.731109 5.745602 44 H 7.216753 2.096394 2.142592 12.218634 4.891957 45 H 4.091832 8.317108 9.969831 5.620910 7.052484 46 H 2.428331 5.933494 8.088098 5.642345 4.775042 47 H 5.825008 9.759117 11.597078 3.479687 8.836926 48 H 4.821950 7.846663 10.046496 3.484270 7.171974 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861825 4.479012 17 C 3.530652 3.653554 1.392063 3.568375 4.867125 18 C 3.658291 4.371329 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872743 5.810383 20 C 4.704769 4.808442 2.431123 4.633134 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366321 22 C 3.902430 4.459461 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914443 5.501155 6.979113 5.285141 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144778 6.621384 8.269686 6.568715 4.715926 27 C 5.179958 5.774646 6.983544 5.293216 4.100222 28 C 7.328225 7.754273 9.364839 7.626031 5.958057 29 C 6.537152 7.042586 8.246564 6.554550 5.481920 30 C 7.501973 7.943383 9.359983 7.624929 6.283419 31 C 8.873261 9.269105 10.655308 8.922731 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893618 4.194910 2.997312 35 H 2.149651 4.146341 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745829 3.730911 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039432 3.415549 5.669543 6.460482 41 H 5.578555 5.723179 3.413902 5.318313 6.969985 42 H 4.941073 2.860607 3.749416 6.231308 5.502960 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334593 6.779726 8.538659 6.892041 4.845439 46 H 4.519081 5.192233 6.137601 4.513446 3.686330 47 H 8.268459 8.647563 10.346987 8.606376 6.854279 48 H 6.995146 7.489970 8.494199 6.867040 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190228 6.804920 4.131260 4.812828 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705523 1.466535 9.215928 9.074609 25 C 4.521429 4.155538 7.319577 5.120157 4.788860 26 C 9.080990 9.059637 2.503940 10.442280 10.426594 27 C 8.057474 7.472855 2.471646 9.349194 8.840939 28 C 10.267257 10.042521 3.769099 11.619245 11.420358 29 C 9.370714 8.632023 3.747967 10.643853 9.987402 30 C 10.402838 9.856779 4.259228 11.716548 11.226898 31 C 11.743537 11.068674 5.686719 13.041337 12.426948 32 H 2.760640 3.813401 4.307388 3.973683 4.777578 33 H 4.116421 4.455207 3.594602 5.440141 5.706280 34 H 2.947666 4.204131 4.614112 4.235901 5.206713 35 H 4.580967 3.791785 4.031488 5.600558 4.956724 36 H 3.415803 2.923455 5.315200 4.191086 3.782415 37 H 4.580925 4.559248 4.307630 5.533355 5.510790 38 H 3.956538 2.865160 4.874894 5.005964 4.173294 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334748 4.694757 7.032608 4.001124 5.209376 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390817 4.671948 8.060212 5.861209 5.188252 45 H 9.207630 9.455101 2.734137 10.574119 10.798558 46 H 7.291331 6.512904 2.653294 8.536380 7.867831 47 H 11.198416 11.070645 4.643283 12.560335 12.448109 48 H 9.705427 8.710580 4.612886 10.921157 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764653 8.792500 0.000000 24 C 7.847673 2.534264 9.728023 0.000000 25 C 2.083976 7.644007 5.216025 8.073969 0.000000 26 C 8.889416 3.026677 11.028799 1.398222 9.189526 27 C 8.047363 3.762482 9.668266 1.398191 7.930209 28 C 9.956601 4.405712 12.120124 2.416767 10.050999 29 C 9.210175 4.942933 10.891595 2.416757 8.909814 30 C 10.106892 5.207368 12.063351 2.792942 9.928103 31 C 11.354475 6.611675 13.326133 4.220453 11.030724 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768908 6.091357 4.608002 3.877967 34 H 2.645235 4.380476 5.192240 5.889988 4.125361 35 H 6.308969 4.833284 5.727493 4.808714 6.486178 36 H 5.978641 5.788416 4.315959 6.336005 6.422927 37 H 6.866787 4.696294 5.918203 5.337358 7.509299 38 H 3.743987 5.581981 5.059074 5.562389 3.225333 39 H 4.678725 7.179791 3.365266 7.308237 4.239174 40 H 4.578295 8.487909 2.155553 9.943331 5.812660 41 H 5.648261 9.350619 2.135559 9.735985 5.304309 42 H 1.077201 6.800832 4.889273 8.190647 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493808 5.744414 8.685458 1.076893 45 H 9.011154 2.731421 11.279797 2.155350 9.531878 46 H 7.442450 4.017649 8.758582 2.137561 7.220080 47 H 10.805595 5.067548 13.111049 3.397111 10.958411 48 H 9.558908 5.880371 11.036021 3.397147 9.038924 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678145 4.916070 6.773062 6.146199 6.979737 34 H 6.899063 6.377893 8.126461 7.687814 8.479621 35 H 6.150593 4.565741 7.074611 5.743877 6.905389 36 H 7.639326 6.260882 8.677018 7.486554 8.615073 37 H 6.509508 5.482697 7.585331 6.720862 7.682258 38 H 6.873401 5.226646 7.725615 6.299153 7.480121 39 H 8.690661 6.897229 9.565418 7.963971 9.247129 40 H 11.112745 10.183002 12.338481 11.505094 12.523717 41 H 11.112522 9.370713 12.031880 10.437433 11.729575 42 H 9.166607 8.548632 10.314506 9.767937 10.593197 43 H 2.920526 4.305739 4.253357 5.305677 5.289063 44 H 9.803733 8.399833 10.562402 9.268882 10.321121 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294482 3.328524 0.000000 34 H 9.846674 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215752 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980766 2.482551 4.885744 4.825138 1.768737 38 H 8.647602 4.021465 2.527250 3.475705 3.438398 39 H 10.390678 4.256088 4.486578 4.652260 3.442163 40 H 13.875093 4.513952 6.118342 4.702631 6.487313 41 H 12.865168 5.744482 6.555638 6.209518 5.500863 42 H 11.887861 4.687306 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587253 5.141622 5.891206 44 H 11.334415 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840010 5.867561 6.891167 6.631559 46 H 4.589354 5.530700 4.446668 5.899254 3.688194 47 H 2.664816 8.941155 7.651598 8.952886 8.098487 48 H 2.666825 8.004642 6.646447 8.236679 5.947146 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783618 0.000000 39 H 3.023017 4.583694 2.405783 0.000000 40 H 5.021521 6.209493 5.975444 4.938088 0.000000 41 H 4.422092 6.188664 4.731796 2.497905 4.283761 42 H 6.214786 6.991689 4.554501 5.339758 4.212581 43 H 6.831470 5.670340 6.556940 8.231801 9.323963 44 H 7.098665 8.263758 3.744278 4.600374 6.581963 45 H 7.972319 6.748462 7.384601 9.197649 11.157182 46 H 5.406821 4.840949 4.341435 5.882841 9.420599 47 H 9.670494 8.509720 8.744776 10.619188 13.242987 48 H 7.709242 7.107675 6.403304 7.938111 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505681 4.152652 9.280190 0.000000 45 H 11.556804 9.167432 2.264004 10.224134 0.000000 46 H 8.351953 8.005101 4.767170 7.662372 4.279379 47 H 13.080869 11.118343 4.706556 11.477668 2.452029 48 H 10.373806 10.204489 6.322580 9.286229 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331528329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933168752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3160 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000003524 -0.000002105 2 9 0.000000092 -0.000003726 -0.000001574 3 9 0.000000561 -0.000000393 -0.000001835 4 8 -0.000000001 0.000001450 0.000000466 5 7 -0.000000751 -0.000001849 0.000002574 6 7 0.000000514 0.000000214 -0.000001220 7 7 -0.000001020 -0.000000447 0.000003768 8 7 -0.000001454 -0.000002561 0.000004504 9 7 -0.000000055 0.000005608 0.000002167 10 6 0.000000087 -0.000000303 -0.000000372 11 6 0.000000515 -0.000000717 -0.000002088 12 6 -0.000000457 -0.000001812 0.000001172 13 6 0.000000210 -0.000000374 -0.000000669 14 6 0.000000945 0.000000968 -0.000003419 15 6 0.000000130 -0.000001036 -0.000001524 16 6 0.000000023 -0.000002121 -0.000001135 17 6 0.000000214 0.000001295 -0.000000628 18 6 0.000000284 -0.000000640 -0.000000801 19 6 0.000000443 -0.000002082 -0.000001625 20 6 0.000000299 0.000001310 -0.000000907 21 6 -0.000001035 -0.000003092 0.000003362 22 6 0.000000196 -0.000002332 -0.000001432 23 6 0.000000186 -0.000000404 -0.000001619 24 6 0.000000071 0.000000692 -0.000000212 25 6 -0.000001247 -0.000000521 0.000005095 26 6 -0.000000074 0.000000040 -0.000000142 27 6 0.000000171 0.000002657 0.000000311 28 6 0.000000011 0.000001284 0.000000576 29 6 -0.000000071 0.000003894 0.000000887 30 6 -0.000000056 0.000003242 0.000001020 31 6 -0.000000168 0.000004402 0.000001689 32 1 0.000000562 -0.000001968 -0.000002832 33 1 -0.000000547 -0.000001676 0.000001664 34 1 -0.000000396 -0.000003420 0.000000519 35 1 0.000000896 0.000002329 -0.000002776 36 1 0.000001035 0.000001340 -0.000003694 37 1 0.000001263 0.000000754 -0.000004743 38 1 -0.000000386 0.000001471 0.000001785 39 1 0.000000238 0.000002616 -0.000000087 40 1 0.000000277 -0.000003427 -0.000002179 41 1 0.000000399 0.000002617 -0.000000793 42 1 -0.000000994 -0.000004541 0.000002610 43 1 0.000000026 -0.000003434 -0.000001206 44 1 -0.000001473 0.000000332 0.000005932 45 1 0.000000046 -0.000001415 -0.000000556 46 1 0.000000202 0.000003138 0.000000178 47 1 -0.000000072 0.000000789 0.000000594 48 1 0.000000070 0.000005375 0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -6.82D-12 DEPred=-1.00D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.76889115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13453 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79137 D7 1.33325 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 -1.01677 D11 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0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.920910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597338 2.605478 2 9 0 -3.552191 -0.914066 1.745990 3 9 0 -6.931275 -0.946164 -1.482576 4 8 0 -0.781812 0.289156 -1.229437 5 7 0 -2.155317 1.985561 0.792016 6 7 0 1.555543 -1.055267 0.244783 7 7 0 -1.943812 2.720307 -0.320367 8 7 0 -3.759593 3.467986 0.783459 9 7 0 8.629788 0.828603 -1.738307 10 6 0 -1.498918 -0.196728 -0.124176 11 6 0 -0.868847 -1.561537 0.269910 12 6 0 -1.356854 0.807936 1.038777 13 6 0 -2.968062 -0.400400 -0.484618 14 6 0 -0.773310 -2.487963 -0.938972 15 6 0 0.484337 -1.383578 0.891255 16 6 0 -3.928508 -0.752140 0.455813 17 6 0 -3.410413 -0.241563 -1.794937 18 6 0 2.646537 -0.947040 1.074620 19 6 0 -5.262377 -0.941244 0.156322 20 6 0 -4.740102 -0.422375 -2.148875 21 6 0 -3.247914 2.435183 1.424820 22 6 0 2.385730 -1.203373 2.393211 23 6 0 -5.644075 -0.769089 -1.162297 24 6 0 3.940028 -0.573322 0.493294 25 6 0 -2.930771 3.596646 -0.276174 26 6 0 5.115890 -0.571135 1.249843 27 6 0 4.002979 -0.207941 -0.854843 28 6 0 6.321956 -0.210299 0.681418 29 6 0 5.204952 0.153723 -1.433383 30 6 0 6.373600 0.155451 -0.667369 31 6 0 7.618513 0.527059 -1.258884 32 1 0 -1.530343 -1.997879 1.019782 33 1 0 -0.309776 1.097453 1.110571 34 1 0 -1.677489 0.381438 1.984428 35 1 0 -0.088052 -2.064660 -1.668705 36 1 0 -1.750479 -2.615735 -1.401882 37 1 0 -0.402021 -3.464968 -0.634784 38 1 0 -1.000101 1.231847 -1.316859 39 1 0 -2.680052 0.024146 -2.544454 40 1 0 -5.973703 -1.208735 0.922040 41 1 0 -5.077587 -0.298367 -3.166823 42 1 0 -3.619588 1.987772 2.331486 43 1 0 3.059518 -1.180713 3.232077 44 1 0 -3.047992 4.353587 -1.033141 45 1 0 5.093751 -0.861537 2.290899 46 1 0 3.092462 -0.211768 -1.435456 47 1 0 7.227150 -0.212570 1.271140 48 1 0 5.247015 0.436456 -2.475332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710920 4.673637 0.000000 4 O 4.534384 4.239801 6.277420 0.000000 5 N 4.946638 3.356957 6.048021 2.974992 0.000000 6 N 2.557928 5.325646 8.661511 3.073114 4.828724 7 N 5.862501 4.479440 6.298296 2.843791 1.349808 8 N 7.011582 4.491310 5.888906 4.798322 2.184344 9 N 9.333276 12.789755 15.664032 9.440771 11.138204 10 C 3.794073 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130234 6.340578 2.383418 3.809134 12 C 3.550795 2.878358 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952955 4.172332 6.371278 2.792280 4.991861 15 C 1.745330 4.152658 7.798571 2.983037 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279061 17 C 6.194446 3.607011 3.604234 2.740620 3.636986 18 C 2.535219 6.235066 9.913312 4.311663 5.633632 19 C 6.509651 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788291 3.378344 5.783910 4.210959 1.340288 22 C 1.712069 5.980092 10.094280 5.038308 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603861 11.055691 5.099749 6.617427 25 C 6.978964 4.982152 6.172241 4.057860 2.082776 26 C 4.700954 8.689039 12.358842 6.455217 7.721189 27 C 4.959416 8.021442 10.977110 4.825106 6.741528 28 C 6.071266 9.956273 13.448885 7.373218 8.757750 29 C 6.274977 9.377427 12.186066 5.991767 7.904530 30 C 6.752636 10.270807 13.375269 7.178698 8.844293 31 C 8.176437 11.657218 14.625893 8.403744 10.092629 32 H 2.792564 2.406221 6.044665 3.293906 4.038597 33 H 3.253368 3.868232 7.398989 2.520277 2.072736 34 H 3.180030 2.291220 6.433111 3.337616 2.055085 35 H 4.377380 4.998427 6.936525 2.492932 5.170398 36 H 4.823344 4.006363 5.443770 3.066993 5.113610 37 H 3.908456 4.700932 7.049418 3.819856 5.900684 38 H 5.137439 4.527599 6.320603 0.971575 2.519913 39 H 6.387580 4.477586 4.487982 2.324396 3.905704 40 H 6.925842 2.574771 2.601551 5.816208 4.980011 41 H 8.292878 5.180894 2.586985 4.748930 5.424795 42 H 5.645768 2.961083 5.841432 4.859882 2.124633 43 H 2.445003 6.781906 11.049838 6.068067 6.570669 44 H 7.934124 5.977119 6.585533 4.657651 3.120195 45 H 4.433387 8.663255 12.603473 6.945437 7.931052 46 H 4.880077 7.400422 10.050715 3.911952 6.109752 47 H 6.772713 10.812574 14.442372 8.405241 9.648420 48 H 7.094056 9.852386 12.296665 6.157979 8.238313 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000047 2.252669 0.000000 9 N 7.584626 10.834672 12.915975 0.000000 10 C 3.194206 2.957281 4.400521 10.307638 0.000000 11 C 2.476814 4.454005 5.823766 9.998489 1.554026 12 C 3.547395 2.418460 3.593634 10.365600 1.543370 13 C 4.628594 3.288598 4.147163 11.729975 1.526363 14 C 2.979505 5.373901 6.881714 10.002840 2.537746 15 C 1.293521 4.919939 6.446723 8.840629 2.524483 16 C 5.496475 4.074231 4.236195 12.846156 2.558863 17 C 5.429852 3.619109 4.531093 12.087800 2.539147 18 C 1.374995 6.038768 7.785611 6.845785 4.380054 19 C 6.819448 4.964581 4.700316 14.132029 3.846636 20 C 6.765006 4.586844 4.969396 13.434563 3.828264 21 C 6.053836 2.197193 1.319030 12.396221 3.519280 22 C 2.308005 6.442337 7.885296 7.758005 4.737200 23 C 7.341409 5.155258 5.028921 14.374547 4.311337 24 C 2.445362 6.791878 8.700605 5.379525 5.486822 25 C 6.483727 1.320611 1.351415 11.976912 4.057461 26 C 3.731032 7.945976 9.762490 4.820352 6.766372 27 C 2.813731 6.650159 8.743797 4.823101 5.550213 28 C 4.860382 8.826944 10.732093 3.501497 7.862266 29 C 4.194769 7.676652 9.811310 3.503990 6.839497 30 C 5.050894 8.710811 10.759153 2.586587 7.899090 31 C 6.443940 9.855414 11.928181 1.159075 9.216234 32 H 3.318409 4.922218 5.907714 10.900657 2.133957 33 H 2.977114 2.711330 4.198531 9.386384 2.147920 34 H 3.942459 3.294436 3.912066 10.968076 2.193712 35 H 2.716932 5.306389 7.078382 9.185672 2.804511 36 H 4.009533 5.447972 6.769337 10.941965 2.747256 37 H 3.226818 6.382288 7.832660 10.061118 3.485011 38 H 3.768413 2.024623 4.126312 9.647538 1.926690 39 H 5.185099 3.571819 4.909221 11.367037 2.702149 40 H 7.561203 5.763763 5.176216 14.982996 4.705575 41 H 7.497358 5.199544 5.614914 13.827612 4.698394 42 H 6.355817 3.221359 2.146397 12.959711 3.911465 43 H 3.346879 7.271253 8.608508 7.731105 5.745607 44 H 7.216740 2.096394 2.142592 12.218565 4.891954 45 H 4.091825 8.317186 9.969896 5.620911 7.052505 46 H 2.428336 5.933342 8.087944 5.642346 4.774982 47 H 5.825004 9.759159 11.597105 3.479686 8.836935 48 H 4.821953 7.846518 10.046337 3.484270 7.171922 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062889 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861836 4.479009 17 C 3.530649 3.653558 1.392063 3.568375 4.867125 18 C 3.658291 4.371312 5.852671 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704767 4.808447 2.431124 4.633137 6.120545 21 C 4.792448 2.524494 3.429987 5.995711 5.366314 22 C 3.902430 4.459462 6.131049 4.767929 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501126 6.979105 5.285148 3.571651 25 C 5.581809 3.461678 4.002652 6.489715 6.150487 26 C 6.144774 6.621390 8.269691 6.568700 4.715924 27 C 5.179959 5.774566 6.983517 5.293252 4.100223 28 C 7.328222 7.754266 9.364839 7.626022 5.958055 29 C 6.537153 7.042505 8.246536 6.554584 5.481920 30 C 7.501971 7.943336 9.359968 7.624941 6.283418 31 C 8.873259 9.269053 10.655291 8.922746 7.692210 32 H 1.090999 2.811238 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997299 35 H 2.149651 4.146339 3.530761 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728848 38 H 3.215285 2.419916 2.688814 3.745826 3.730921 39 H 3.703445 3.899323 2.122760 3.538917 4.878437 40 H 5.158420 5.039433 3.415549 5.669557 6.460480 41 H 5.578551 5.723184 3.413903 5.318313 6.969984 42 H 4.941080 2.860608 3.749440 6.231324 5.502951 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437027 4.441219 4.786195 7.210399 7.006833 45 H 6.334585 6.779768 8.538674 6.892005 4.845433 46 H 4.519084 5.192114 6.137559 4.513508 3.686332 47 H 8.268454 8.647575 10.346995 8.606356 6.854276 48 H 6.995148 7.489863 8.494160 6.867092 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748060 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190252 6.804898 4.131272 4.812854 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705520 1.466535 9.215920 9.074607 25 C 4.521419 4.155544 7.319570 5.120145 4.788864 26 C 9.080990 9.059644 2.503940 10.442280 10.426601 27 C 8.057447 7.472837 2.471645 9.349172 8.840926 28 C 10.267254 10.042526 3.769098 11.619242 11.420362 29 C 9.370685 8.632004 3.747966 10.643829 9.987388 30 C 10.402821 9.856771 4.259226 11.716534 11.226893 31 C 11.743518 11.068664 5.686717 13.041321 12.426941 32 H 2.760638 3.813392 4.307389 3.973679 4.777568 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204135 4.614088 4.235904 5.206718 35 H 4.580981 3.791794 4.031487 5.600574 4.956736 36 H 3.415820 2.923451 5.315201 4.191104 3.782416 37 H 4.580933 4.559246 4.307637 5.533362 5.510789 38 H 3.956531 2.865152 4.874904 5.005955 4.173285 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625561 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389799 1.079580 42 H 3.334772 4.694791 7.032579 4.001154 5.209415 43 H 7.531522 8.246992 2.209022 8.875334 9.505988 44 H 5.390802 4.671947 8.060209 5.861191 5.188248 45 H 9.207641 9.455116 2.734136 10.574127 10.798570 46 H 7.291291 6.512872 2.653292 8.536348 7.867807 47 H 11.198419 11.070656 4.643283 12.560337 12.448118 48 H 9.705390 8.710552 4.612885 10.921126 10.029291 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764675 8.792498 0.000000 24 C 7.847634 2.534264 9.728018 0.000000 25 C 2.083976 7.644017 5.216021 8.073945 0.000000 26 C 8.889420 3.026680 11.028802 1.398222 9.189553 27 C 8.047262 3.762477 9.668251 1.398191 7.930109 28 C 9.956588 4.405713 12.120126 2.416766 10.051009 29 C 9.210067 4.942929 10.891578 2.416757 8.909705 30 C 10.106827 5.207365 12.063343 2.792941 9.928050 31 C 11.354402 6.611672 13.326124 4.220452 11.030660 32 H 4.771389 4.225302 4.816035 5.677280 5.910957 33 H 3.243599 3.768915 6.091359 4.607966 3.877969 34 H 2.645234 4.380466 5.192244 5.889953 4.125361 35 H 6.308979 4.833278 5.727508 4.808717 6.486184 36 H 5.978657 5.788414 4.315970 6.336010 6.422927 37 H 6.866795 4.696289 5.918207 5.337374 7.509299 38 H 3.743994 5.582004 5.059064 5.562388 3.225335 39 H 4.678750 7.179798 3.365265 7.308238 4.239187 40 H 4.578303 8.487903 2.155553 9.943321 5.812645 41 H 5.648291 9.350622 2.135559 9.735986 5.304319 42 H 1.077201 6.800814 4.889311 8.190601 3.140515 43 H 7.491634 1.076197 9.758714 2.940265 8.427013 44 H 3.124390 8.493823 5.744401 8.685439 1.076893 45 H 9.011206 2.731427 11.279806 2.155349 9.531957 46 H 7.442305 4.017642 8.758557 2.137561 7.219923 47 H 10.805609 5.067551 13.111055 3.397110 10.958452 48 H 9.558762 5.880366 11.035998 3.397147 9.038766 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110299 8.060306 7.484091 8.363947 33 H 5.678154 4.915969 6.773054 6.146101 6.979681 34 H 6.899059 6.377816 8.126445 7.687736 8.479571 35 H 6.150574 4.565776 7.074598 5.743910 6.905398 36 H 7.639311 6.260911 8.677009 7.486583 8.615083 37 H 6.509488 5.482762 7.585323 6.720925 7.682287 38 H 6.873431 5.226591 7.725634 6.299096 7.480102 39 H 8.690672 6.897213 9.565426 7.963954 9.247124 40 H 11.112744 10.182980 12.338477 11.505071 12.523702 41 H 11.112530 9.370704 12.031887 10.437423 11.729574 42 H 9.166599 8.548531 10.314482 9.767829 10.593127 43 H 2.920532 4.305732 4.253360 5.305670 5.289060 44 H 9.803769 8.399733 10.562419 9.268772 10.321072 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294421 3.328529 0.000000 34 H 9.846620 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215744 4.674942 0.000000 36 H 9.883098 2.508917 4.709120 4.522773 1.771593 37 H 8.980798 2.482550 4.885740 4.825136 1.768737 38 H 8.647577 4.021465 2.527257 3.475708 3.438399 39 H 10.390671 4.256078 4.486580 4.652264 3.442167 40 H 13.875076 4.513951 6.118343 4.702635 6.487330 41 H 12.865166 5.744471 6.555641 6.209524 5.500873 42 H 11.887781 4.687316 3.638428 2.544112 6.700409 43 H 6.623417 5.160313 4.587262 5.141613 5.891199 44 H 11.334355 6.845354 4.764004 5.173197 7.096414 45 H 4.572043 6.840002 5.867616 6.891197 6.631519 46 H 4.589354 5.530707 4.446520 5.899147 3.688264 47 H 2.664815 8.941151 7.651614 8.952889 8.098464 48 H 2.666825 8.004648 6.646318 8.236580 5.947199 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920992 4.783617 0.000000 39 H 3.023004 4.583687 2.405777 0.000000 40 H 5.021542 6.209504 5.975435 4.938088 0.000000 41 H 4.422087 6.188659 4.731787 2.497905 4.283760 42 H 6.214812 6.991701 4.554510 5.339789 4.212607 43 H 6.831467 5.670334 6.556964 8.231808 9.323955 44 H 7.098659 8.263756 3.744278 4.600381 6.581941 45 H 7.972285 6.748406 7.384660 9.197667 11.157188 46 H 5.406873 4.841054 4.341332 5.882810 9.420568 47 H 9.670475 8.509694 8.744812 10.619202 13.242988 48 H 7.709287 7.107766 6.403216 7.938084 11.838637 41 42 43 44 45 41 H 0.000000 42 H 6.130547 0.000000 43 H 10.389270 7.447202 0.000000 44 H 5.505682 4.152652 9.280207 0.000000 45 H 11.556816 9.167469 2.264022 10.224223 0.000000 46 H 8.351936 8.004965 4.767160 7.662213 4.279378 47 H 13.080880 11.118343 4.706563 11.477719 2.452031 48 H 10.373791 10.204349 6.322571 9.286064 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339905678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6941546149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2822 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2854 1254. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000003180 -0.000001799 2 9 0.000000147 -0.000003727 -0.000001381 3 9 0.000000298 -0.000000417 -0.000001965 4 8 -0.000000082 0.000001426 0.000000493 5 7 -0.000000982 -0.000001994 0.000003019 6 7 -0.000000006 0.000000229 -0.000001081 7 7 -0.000000866 0.000000083 0.000003775 8 7 -0.000001170 -0.000002296 0.000004879 9 7 -0.000000366 0.000005395 0.000002281 10 6 0.000000022 -0.000000430 -0.000000127 11 6 0.000000460 -0.000000675 -0.000002163 12 6 -0.000000457 -0.000002154 0.000001091 13 6 0.000000051 -0.000000428 -0.000000684 14 6 0.000000946 0.000001135 -0.000003412 15 6 0.000000747 -0.000001153 -0.000002132 16 6 0.000000432 -0.000001937 -0.000001557 17 6 0.000000214 0.000001304 -0.000000454 18 6 0.000000096 -0.000000419 -0.000001004 19 6 -0.000000001 -0.000002134 -0.000001896 20 6 0.000000387 0.000001322 -0.000000947 21 6 -0.000001116 -0.000003286 0.000003024 22 6 0.000000048 -0.000002804 -0.000001113 23 6 0.000000612 -0.000000392 -0.000001242 24 6 0.000000158 0.000000751 -0.000000301 25 6 -0.000001443 -0.000000882 0.000004577 26 6 0.000000131 0.000000128 -0.000000120 27 6 0.000000019 0.000002568 0.000000285 28 6 -0.000000151 0.000001280 0.000000585 29 6 0.000000094 0.000003845 0.000000860 30 6 -0.000000059 0.000003158 0.000001070 31 6 0.000000294 0.000004737 0.000001512 32 1 0.000000580 -0.000002002 -0.000002751 33 1 -0.000000533 -0.000001664 0.000001656 34 1 -0.000000349 -0.000003333 0.000000526 35 1 0.000000838 0.000002285 -0.000002717 36 1 0.000001046 0.000001342 -0.000003697 37 1 0.000001268 0.000000732 -0.000004756 38 1 -0.000000250 0.000001532 0.000001787 39 1 0.000000194 0.000002601 -0.000000082 40 1 0.000000360 -0.000003447 -0.000002106 41 1 0.000000371 0.000002635 -0.000000776 42 1 -0.000000973 -0.000004605 0.000002502 43 1 0.000000081 -0.000003464 -0.000001170 44 1 -0.000001529 0.000000405 0.000005981 45 1 0.000000038 -0.000001349 -0.000000507 46 1 0.000000174 0.000003108 0.000000158 47 1 -0.000000076 0.000000826 0.000000610 48 1 0.000000058 0.000005340 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000071 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.14D-11 DEPred=-2.92D-11 R=-3.89D-01 Trust test=-3.89D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.42754461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41281 0.58719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 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0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.907843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597321 2.605476 2 9 0 -3.552194 -0.914088 1.745984 3 9 0 -6.931271 -0.946167 -1.482592 4 8 0 -0.781812 0.289174 -1.229425 5 7 0 -2.155331 1.985558 0.792035 6 7 0 1.555547 -1.055263 0.244779 7 7 0 -1.943817 2.720318 -0.320337 8 7 0 -3.759616 3.467974 0.783476 9 7 0 8.629802 0.828562 -1.738320 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269907 12 6 0 -1.356865 0.807935 1.038791 13 6 0 -2.968062 -0.400396 -0.484618 14 6 0 -0.773306 -2.487948 -0.938981 15 6 0 0.484340 -1.383571 0.891251 16 6 0 -3.928508 -0.752151 0.455807 17 6 0 -3.410411 -0.241546 -1.794936 18 6 0 2.646540 -0.947033 1.074617 19 6 0 -5.262377 -0.941257 0.156311 20 6 0 -4.740098 -0.422361 -2.148880 21 6 0 -3.247939 2.435167 1.424831 22 6 0 2.385732 -1.203361 2.393209 23 6 0 -5.644072 -0.769089 -1.162308 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930783 3.596650 -0.276147 26 6 0 5.115886 -0.571085 1.249852 27 6 0 4.002995 -0.207998 -0.854863 28 6 0 6.321954 -0.210259 0.681425 29 6 0 5.204971 0.153655 -1.433405 30 6 0 6.373609 0.155432 -0.667377 31 6 0 7.618525 0.527029 -1.258895 32 1 0 -1.530337 -1.997880 1.019777 33 1 0 -0.309788 1.097456 1.110592 34 1 0 -1.677503 0.381429 1.984437 35 1 0 -0.088052 -2.064637 -1.668713 36 1 0 -1.750476 -2.615721 -1.401890 37 1 0 -0.402011 -3.464953 -0.634801 38 1 0 -1.000099 1.231867 -1.316837 39 1 0 -2.680050 0.024175 -2.544448 40 1 0 -5.973702 -1.208760 0.922025 41 1 0 -5.077581 -0.298342 -3.166827 42 1 0 -3.619621 1.987743 2.331487 43 1 0 3.059519 -1.180703 3.232075 44 1 0 -3.048000 4.353600 -1.033106 45 1 0 5.093738 -0.861436 2.290922 46 1 0 3.092486 -0.211862 -1.435487 47 1 0 7.227141 -0.212490 1.271159 48 1 0 5.247042 0.436342 -2.475366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946626 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828737 7 N 5.862484 4.479449 6.298305 2.843793 1.349808 8 N 7.011572 4.491315 5.888897 4.798318 2.184344 9 N 9.333277 12.789771 15.664037 9.440784 11.138242 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550783 2.878359 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952961 4.172324 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235072 9.913313 4.311660 5.633641 19 C 6.509652 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788282 3.378345 5.783896 4.210955 1.340288 22 C 1.712068 5.980096 10.094281 5.038300 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603869 11.055693 5.099751 6.617444 25 C 6.978950 4.982160 6.172244 4.057858 2.082776 26 C 4.700953 8.689040 12.358840 6.455208 7.721180 27 C 4.959418 8.021462 10.977117 4.825127 6.741583 28 C 6.071266 9.956277 13.448885 7.373213 8.757751 29 C 6.274979 9.377448 12.186074 5.991790 7.904587 30 C 6.752637 10.270821 13.375273 7.178707 8.844324 31 C 8.176439 11.657232 14.625898 8.403755 10.092664 32 H 2.792564 2.406218 6.044670 3.293906 4.038597 33 H 3.253350 3.868232 7.398988 2.520278 2.072735 34 H 3.180023 2.291221 6.433108 3.337617 2.055085 35 H 4.377386 4.998420 6.936516 2.492931 5.170397 36 H 4.823348 4.006352 5.443763 3.066997 5.113608 37 H 3.908467 4.700926 7.049416 3.819856 5.900684 38 H 5.137422 4.527602 6.320609 0.971575 2.519911 39 H 6.387576 4.477586 4.487982 2.324396 3.905698 40 H 6.925843 2.574770 2.601552 5.816208 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645764 2.961078 5.841408 4.859875 2.124632 43 H 2.445002 6.781910 11.049841 6.068059 6.570667 44 H 7.934109 5.977130 6.585542 4.657650 3.120195 45 H 4.433386 8.663249 12.603469 6.945418 7.931018 46 H 4.880080 7.400449 10.050727 3.911992 6.109835 47 H 6.772713 10.812574 14.442370 8.405231 9.648407 48 H 7.094058 9.852412 12.296676 6.158012 8.238392 6 7 8 9 10 6 N 0.000000 7 N 5.178796 0.000000 8 N 7.000059 2.252669 0.000000 9 N 7.584627 10.834706 12.916022 0.000000 10 C 3.194211 2.957285 4.400518 10.307653 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547409 2.418461 3.593634 10.365631 1.543370 13 C 4.628597 3.288605 4.147157 11.729986 1.526363 14 C 2.979502 5.373905 6.881708 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074241 4.236195 12.846168 2.558862 17 C 5.429854 3.619113 4.531081 12.087807 2.539147 18 C 1.374995 6.038770 7.785620 6.845786 4.380057 19 C 6.819451 4.964591 4.700314 14.132039 3.846636 20 C 6.765007 4.586849 4.969382 13.434568 3.828263 21 C 6.053850 2.197193 1.319030 12.396267 3.519276 22 C 2.308005 6.442328 7.885297 7.758006 4.737197 23 C 7.341410 5.155266 5.028912 14.374553 4.311337 24 C 2.445362 6.791888 8.700625 5.379526 5.486829 25 C 6.483735 1.320611 1.351415 11.976953 4.057462 26 C 3.731034 7.945958 9.762481 4.820352 6.766369 27 C 2.813729 6.650213 8.743858 4.823101 5.550235 28 C 4.860384 8.826935 10.732095 3.501497 7.862267 29 C 4.194768 7.676708 9.811375 3.503990 6.839518 30 C 5.050895 8.710836 10.759190 2.586587 7.899101 31 C 6.443941 9.855445 11.928224 1.159075 9.216247 32 H 3.318408 4.922222 5.907714 10.900657 2.133958 33 H 2.977130 2.711326 4.198532 9.386421 2.147920 34 H 3.942475 3.294437 3.912066 10.968108 2.193712 35 H 2.716930 5.306391 7.078376 9.185665 2.804510 36 H 4.009531 5.447977 6.769330 10.941958 2.747256 37 H 3.226810 6.382291 7.832656 10.061098 3.485010 38 H 3.768413 2.024624 4.126309 9.647554 1.926691 39 H 5.185099 3.571820 4.909206 11.367042 2.702149 40 H 7.561205 5.763775 5.176217 14.983006 4.705574 41 H 7.497358 5.199547 5.614897 13.827614 4.698394 42 H 6.355832 3.221359 2.146397 12.959761 3.911458 43 H 3.346879 7.271243 8.608509 7.731108 5.745604 44 H 7.216747 2.096394 2.142592 12.218604 4.891956 45 H 4.091829 8.317140 9.969858 5.620911 7.052493 46 H 2.428333 5.933430 8.088033 5.642346 4.775017 47 H 5.825006 9.759134 11.597089 3.479687 8.836929 48 H 4.821951 7.846602 10.046429 3.484270 7.171952 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429977 5.995704 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169982 6.492467 24 C 4.914443 5.501143 6.979110 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621386 8.269688 6.568709 4.715925 27 C 5.179959 5.774612 6.983533 5.293231 4.100222 28 C 7.328224 7.754270 9.364839 7.626028 5.958056 29 C 6.537152 7.042551 8.246553 6.554564 5.481920 30 C 7.501972 7.943363 9.359977 7.624934 6.283418 31 C 8.873260 9.269083 10.655301 8.922738 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146340 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730915 39 H 3.703447 3.899320 2.122760 3.538920 4.878436 40 H 5.158419 5.039432 3.415549 5.669549 6.460481 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749425 6.231314 5.502956 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334589 6.779743 8.538665 6.892026 4.845437 46 H 4.519083 5.192183 6.137583 4.513472 3.686331 47 H 8.268457 8.647567 10.346991 8.606368 6.854278 48 H 6.995147 7.489925 8.494183 6.867062 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190237 6.804911 4.131264 4.812838 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870662 7.705522 1.466535 9.215925 9.074608 25 C 4.521425 4.155540 7.319574 5.120152 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057463 7.472847 2.471646 9.349185 8.840934 28 C 10.267255 10.042523 3.769098 11.619244 11.420360 29 C 9.370702 8.632015 3.747967 10.643843 9.987397 30 C 10.402830 9.856776 4.259227 11.716542 11.226896 31 C 11.743529 11.068671 5.686718 13.041330 12.426946 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594594 5.440141 5.706281 34 H 2.947667 4.204133 4.614102 4.235902 5.206715 35 H 4.580973 3.791789 4.031488 5.600565 4.956729 36 H 3.415810 2.923453 5.315201 4.191094 3.782415 37 H 4.580929 4.559247 4.307633 5.533358 5.510790 38 H 3.956535 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694770 7.032596 4.001135 5.209391 43 H 7.531524 8.246990 2.209022 8.875337 9.505987 44 H 5.390811 4.671947 8.060210 5.861202 5.188251 45 H 9.207634 9.455107 2.734137 10.574122 10.798563 46 H 7.291314 6.512891 2.653293 8.536367 7.867821 47 H 11.198417 11.070650 4.643283 12.560336 12.448113 48 H 9.705412 8.710569 4.612886 10.921144 10.029304 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847656 2.534264 9.728021 0.000000 25 C 2.083976 7.644011 5.216024 8.073959 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189537 27 C 8.047320 3.762480 9.668260 1.398191 7.930167 28 C 9.956595 4.405712 12.120125 2.416766 10.051003 29 C 9.210130 4.942932 10.891588 2.416757 8.909768 30 C 10.106865 5.207367 12.063348 2.792942 9.928080 31 C 11.354444 6.611674 13.326130 4.220453 11.030697 32 H 4.771386 4.225301 4.816039 5.677279 5.910959 33 H 3.243601 3.768911 6.091358 4.607986 3.877968 34 H 2.645235 4.380471 5.192241 5.889973 4.125361 35 H 6.308973 4.833282 5.727499 4.808715 6.486181 36 H 5.978647 5.788415 4.315963 6.336007 6.422927 37 H 6.866790 4.696292 5.918205 5.337365 7.509299 38 H 3.743989 5.581991 5.059070 5.562388 3.225334 39 H 4.678735 7.179794 3.365266 7.308238 4.239179 40 H 4.578297 8.487906 2.155553 9.943326 5.812654 41 H 5.648272 9.350620 2.135559 9.735986 5.304313 42 H 1.077201 6.800824 4.889287 8.190628 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427007 44 H 3.124390 8.493815 5.744409 8.685450 1.076893 45 H 9.011175 2.731424 11.279800 2.155349 9.531911 46 H 7.442389 4.017646 8.758571 2.137561 7.220014 47 H 10.805600 5.067550 13.111052 3.397111 10.958427 48 H 9.558846 5.880369 11.036012 3.397147 9.038857 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678148 4.916027 6.773058 6.146157 6.979713 34 H 6.899060 6.377861 8.126453 7.687781 8.479599 35 H 6.150585 4.565756 7.074606 5.743891 6.905393 36 H 7.639320 6.260894 8.677015 7.486567 8.615078 37 H 6.509500 5.482724 7.585328 6.720889 7.682271 38 H 6.873413 5.226622 7.725622 6.299129 7.480113 39 H 8.690666 6.897223 9.565422 7.963964 9.247127 40 H 11.112744 10.182993 12.338479 11.505084 12.523711 41 H 11.112526 9.370710 12.031883 10.437429 11.729575 42 H 9.166603 8.548589 10.314496 9.767892 10.593167 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803747 8.399790 10.562408 9.268835 10.321100 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294456 3.328526 0.000000 34 H 9.846651 2.571641 1.773962 0.000000 35 H 8.141008 3.051660 4.215748 4.674944 0.000000 36 H 9.883092 2.508917 4.709122 4.522770 1.771593 37 H 8.980780 2.482550 4.885742 4.825137 1.768737 38 H 8.647591 4.021465 2.527253 3.475706 3.438398 39 H 10.390676 4.256084 4.486579 4.652262 3.442165 40 H 13.875086 4.513951 6.118342 4.702633 6.487321 41 H 12.865168 5.744478 6.555640 6.209521 5.500868 42 H 11.887827 4.687310 3.638432 2.544113 6.700400 43 H 6.623419 5.160312 4.587257 5.141618 5.891203 44 H 11.334389 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840007 5.867583 6.891179 6.631543 46 H 4.589354 5.530703 4.446605 5.899209 3.688223 47 H 2.664816 8.941154 7.651604 8.952887 8.098478 48 H 2.666825 8.004645 6.646392 8.236637 5.947169 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023012 4.583691 2.405781 0.000000 40 H 5.021530 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214796 6.991693 4.554504 5.339770 4.212590 43 H 6.831469 5.670338 6.556950 8.231804 9.323959 44 H 7.098663 8.263757 3.744278 4.600377 6.581954 45 H 7.972305 6.748439 7.384625 9.197657 11.157184 46 H 5.406843 4.840993 4.341391 5.882829 9.420586 47 H 9.670487 8.509710 8.744791 10.619194 13.242987 48 H 7.709261 7.107714 6.403267 7.938100 11.838654 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389269 7.447215 0.000000 44 H 5.505681 4.152652 9.280197 0.000000 45 H 11.556809 9.167447 2.264011 10.224170 0.000000 46 H 8.351947 8.005044 4.767166 7.662305 4.279379 47 H 13.080874 11.118343 4.706558 11.477689 2.452030 48 H 10.373800 10.204430 6.322576 9.286159 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335215442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936855878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000003411 -0.000002026 2 9 0.000000108 -0.000003731 -0.000001490 3 9 0.000000439 -0.000000407 -0.000001885 4 8 -0.000000041 0.000001476 0.000000481 5 7 -0.000000739 -0.000001886 0.000002648 6 7 0.000000299 0.000000209 -0.000001102 7 7 -0.000001055 -0.000000246 0.000003808 8 7 -0.000001365 -0.000002370 0.000004584 9 7 -0.000000127 0.000005549 0.000002191 10 6 0.000000055 -0.000000350 -0.000000304 11 6 0.000000531 -0.000000699 -0.000002076 12 6 -0.000000447 -0.000001927 0.000001153 13 6 0.000000136 -0.000000386 -0.000000739 14 6 0.000000945 0.000001026 -0.000003419 15 6 0.000000342 -0.000001075 -0.000001770 16 6 0.000000243 -0.000002041 -0.000001279 17 6 0.000000224 0.000001293 -0.000000543 18 6 0.000000247 -0.000000555 -0.000000898 19 6 0.000000257 -0.000002113 -0.000001680 20 6 0.000000382 0.000001325 -0.000000931 21 6 -0.000001070 -0.000003197 0.000003253 22 6 0.000000171 -0.000002487 -0.000001357 23 6 0.000000332 -0.000000386 -0.000001551 24 6 0.000000053 0.000000705 -0.000000259 25 6 -0.000001269 -0.000000698 0.000004911 26 6 0.000000043 0.000000078 -0.000000145 27 6 0.000000159 0.000002643 0.000000279 28 6 -0.000000014 0.000001313 0.000000463 29 6 0.000000070 0.000003881 0.000000940 30 6 -0.000000030 0.000003220 0.000001021 31 6 -0.000000198 0.000004461 0.000001718 32 1 0.000000572 -0.000001978 -0.000002811 33 1 -0.000000554 -0.000001676 0.000001662 34 1 -0.000000383 -0.000003396 0.000000537 35 1 0.000000870 0.000002310 -0.000002753 36 1 0.000001043 0.000001340 -0.000003695 37 1 0.000001263 0.000000752 -0.000004751 38 1 -0.000000332 0.000001458 0.000001793 39 1 0.000000200 0.000002601 -0.000000064 40 1 0.000000288 -0.000003439 -0.000002136 41 1 0.000000387 0.000002619 -0.000000771 42 1 -0.000001010 -0.000004585 0.000002621 43 1 0.000000063 -0.000003443 -0.000001172 44 1 -0.000001498 0.000000346 0.000005968 45 1 0.000000038 -0.000001404 -0.000000519 46 1 0.000000192 0.000003131 0.000000179 47 1 -0.000000105 0.000000794 0.000000592 48 1 0.000000054 0.000005358 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005968 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000020 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.09D-11 DEPred=-3.91D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.32447401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79084 0.20916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 0.00000 -0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 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-0.00000 3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00690 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.362536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605476 2 9 0 -3.552194 -0.914082 1.745985 3 9 0 -6.931272 -0.946165 -1.482589 4 8 0 -0.781811 0.289169 -1.229427 5 7 0 -2.155327 1.985559 0.792030 6 7 0 1.555546 -1.055264 0.244780 7 7 0 -1.943814 2.720316 -0.320344 8 7 0 -3.759609 3.467977 0.783471 9 7 0 8.629798 0.828574 -1.738318 10 6 0 -1.498919 -0.196723 -0.124171 11 6 0 -0.868845 -1.561533 0.269908 12 6 0 -1.356863 0.807935 1.038788 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773308 -2.487952 -0.938978 15 6 0 0.484339 -1.383573 0.891253 16 6 0 -3.928508 -0.752148 0.455808 17 6 0 -3.410411 -0.241550 -1.794936 18 6 0 2.646539 -0.947035 1.074618 19 6 0 -5.262377 -0.941254 0.156313 20 6 0 -4.740099 -0.422364 -2.148879 21 6 0 -3.247933 2.435170 1.424827 22 6 0 2.385732 -1.203365 2.393209 23 6 0 -5.644073 -0.769089 -1.162305 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930778 3.596650 -0.276154 26 6 0 5.115887 -0.571096 1.249850 27 6 0 4.002991 -0.207985 -0.854858 28 6 0 6.321954 -0.210267 0.681424 29 6 0 5.204966 0.153671 -1.433400 30 6 0 6.373606 0.155437 -0.667375 31 6 0 7.618521 0.527038 -1.258893 32 1 0 -1.530339 -1.997880 1.019779 33 1 0 -0.309785 1.097454 1.110588 34 1 0 -1.677500 0.381431 1.984436 35 1 0 -0.088053 -2.064643 -1.668711 36 1 0 -1.750478 -2.615725 -1.401887 37 1 0 -0.402014 -3.464958 -0.634797 38 1 0 -1.000098 1.231862 -1.316841 39 1 0 -2.680050 0.024168 -2.544449 40 1 0 -5.973703 -1.208754 0.922028 41 1 0 -5.077582 -0.298347 -3.166826 42 1 0 -3.619614 1.987749 2.331485 43 1 0 3.059519 -1.180707 3.232075 44 1 0 -3.047995 4.353598 -1.033114 45 1 0 5.093741 -0.861458 2.290916 46 1 0 3.092480 -0.211841 -1.435480 47 1 0 7.227142 -0.212507 1.271154 48 1 0 5.247035 0.436369 -2.475359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534375 4.239801 6.277420 0.000000 5 N 4.946629 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828733 7 N 5.862488 4.479448 6.298304 2.843793 1.349808 8 N 7.011575 4.491314 5.888898 4.798318 2.184344 9 N 9.333277 12.789767 15.664035 9.440780 11.138231 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550786 2.878359 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172326 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235071 9.913313 4.311660 5.633638 19 C 6.509652 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788285 3.378344 5.783898 4.210955 1.340288 22 C 1.712068 5.980095 10.094281 5.038302 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603867 11.055692 5.099749 6.617439 25 C 6.978953 4.982159 6.172244 4.057858 2.082776 26 C 4.700953 8.689040 12.358840 6.455209 7.721181 27 C 4.959418 8.021457 10.977115 4.825121 6.741569 28 C 6.071266 9.956276 13.448884 7.373213 8.757749 29 C 6.274979 9.377443 12.186071 5.991783 7.904572 30 C 6.752637 10.270817 13.375271 7.178704 8.844315 31 C 8.176438 11.657229 14.625896 8.403751 10.092654 32 H 2.792564 2.406219 6.044669 3.293906 4.038597 33 H 3.253354 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936518 2.492931 5.170397 36 H 4.823347 4.006354 5.443764 3.066997 5.113608 37 H 3.908465 4.700927 7.049416 3.819856 5.900684 38 H 5.137425 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574770 2.601552 5.816208 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645766 2.961077 5.841411 4.859876 2.124632 43 H 2.445002 6.781910 11.049840 6.068061 6.570668 44 H 7.934112 5.977128 6.585541 4.657650 3.120195 45 H 4.433386 8.663250 12.603470 6.945422 7.931025 46 H 4.880080 7.400443 10.050724 3.911982 6.109815 47 H 6.772713 10.812574 14.442370 8.405232 9.648408 48 H 7.094058 9.852405 12.296672 6.158003 8.238372 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000056 2.252669 0.000000 9 N 7.584627 10.834694 12.916009 0.000000 10 C 3.194210 2.957284 4.400518 10.307649 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547405 2.418461 3.593634 10.365623 1.543370 13 C 4.628596 3.288605 4.147158 11.729982 1.526363 14 C 2.979503 5.373904 6.881709 10.002834 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524482 16 C 5.496477 4.074240 4.236195 12.846164 2.558862 17 C 5.429853 3.619113 4.531083 12.087804 2.539147 18 C 1.374995 6.038768 7.785618 6.845785 4.380056 19 C 6.819450 4.964590 4.700314 14.132036 3.846636 20 C 6.765006 4.586849 4.969385 13.434565 3.828263 21 C 6.053846 2.197193 1.319030 12.396255 3.519276 22 C 2.308005 6.442329 7.885297 7.758006 4.737198 23 C 7.341410 5.155265 5.028914 14.374551 4.311337 24 C 2.445362 6.791883 8.700619 5.379526 5.486827 25 C 6.483732 1.320611 1.351415 11.976940 4.057462 26 C 3.731034 7.945960 9.762482 4.820352 6.766369 27 C 2.813730 6.650198 8.743842 4.823101 5.550229 28 C 4.860383 8.826934 10.732093 3.501497 7.862266 29 C 4.194768 7.676692 9.811358 3.503990 6.839513 30 C 5.050894 8.710827 10.759179 2.586587 7.899098 31 C 6.443941 9.855434 11.928211 1.159075 9.216243 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977126 2.711327 4.198532 9.386411 2.147920 34 H 3.942471 3.294437 3.912066 10.968100 2.193712 35 H 2.716931 5.306390 7.078376 9.185667 2.804510 36 H 4.009532 5.447977 6.769331 10.941961 2.747256 37 H 3.226813 6.382291 7.832657 10.061104 3.485010 38 H 3.768411 2.024624 4.126309 9.647548 1.926691 39 H 5.185098 3.571821 4.909208 11.367039 2.702149 40 H 7.561204 5.763773 5.176217 14.983003 4.705574 41 H 7.497357 5.199547 5.614900 13.827612 4.698394 42 H 6.355828 3.221359 2.146397 12.959749 3.911459 43 H 3.346880 7.271245 8.608510 7.731107 5.745605 44 H 7.216744 2.096394 2.142592 12.218590 4.891956 45 H 4.091828 8.317149 9.969865 5.620911 7.052495 46 H 2.428334 5.933407 8.088011 5.642346 4.775008 47 H 5.825005 9.759137 11.597091 3.479686 8.836930 48 H 4.821952 7.846579 10.046405 3.484270 7.171945 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861831 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371319 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501138 6.979108 5.285145 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621387 8.269688 6.568708 4.715925 27 C 5.179959 5.774601 6.983528 5.293236 4.100222 28 C 7.328223 7.754268 9.364838 7.626027 5.958055 29 C 6.537152 7.042540 8.246548 6.554569 5.481920 30 C 7.501972 7.943356 9.359974 7.624936 6.283418 31 C 8.873260 9.269075 10.655297 8.922740 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669551 6.460481 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941076 2.860607 3.749426 6.231315 5.502955 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006832 45 H 6.334588 6.779748 8.538667 6.892022 4.845436 46 H 4.519083 5.192166 6.137577 4.513481 3.686332 47 H 8.268456 8.647568 10.346991 8.606366 6.854277 48 H 6.995147 7.489910 8.494177 6.867069 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190239 6.804907 4.131265 4.812840 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870661 7.705521 1.466535 9.215923 9.074607 25 C 4.521424 4.155541 7.319572 5.120151 4.788863 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057459 7.472844 2.471646 9.349181 8.840931 28 C 10.267255 10.042523 3.769098 11.619243 11.420359 29 C 9.370697 8.632012 3.747967 10.643839 9.987394 30 C 10.402828 9.856774 4.259227 11.716540 11.226894 31 C 11.743526 11.068668 5.686718 13.041327 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594591 5.440141 5.706281 34 H 2.947667 4.204133 4.614099 4.235902 5.206715 35 H 4.580974 3.791789 4.031488 5.600567 4.956730 36 H 3.415812 2.923453 5.315201 4.191095 3.782415 37 H 4.580930 4.559247 4.307634 5.533359 5.510789 38 H 3.956535 2.865157 4.874898 5.005960 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694772 7.032592 4.001137 5.209394 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390810 4.671948 8.060209 5.861201 5.188251 45 H 9.207636 9.455109 2.734136 10.574123 10.798564 46 H 7.291308 6.512886 2.653293 8.536362 7.867817 47 H 11.198417 11.070650 4.643283 12.560336 12.448113 48 H 9.705406 8.710564 4.612886 10.921139 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764663 8.792499 0.000000 24 C 7.847650 2.534264 9.728020 0.000000 25 C 2.083976 7.644012 5.216024 8.073954 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189538 27 C 8.047306 3.762479 9.668257 1.398191 7.930151 28 C 9.956592 4.405712 12.120124 2.416766 10.051001 29 C 9.210114 4.942931 10.891585 2.416757 8.909750 30 C 10.106855 5.207367 12.063346 2.792942 9.928070 31 C 11.354433 6.611673 13.326127 4.220453 11.030685 32 H 4.771386 4.225301 4.816039 5.677280 5.910959 33 H 3.243600 3.768912 6.091358 4.607981 3.877968 34 H 2.645235 4.380471 5.192242 5.889968 4.125361 35 H 6.308973 4.833281 5.727501 4.808716 6.486181 36 H 5.978648 5.788415 4.315965 6.336008 6.422927 37 H 6.866791 4.696291 5.918205 5.337368 7.509299 38 H 3.743990 5.581993 5.059069 5.562386 3.225334 39 H 4.678737 7.179794 3.365265 7.308237 4.239181 40 H 4.578298 8.487906 2.155553 9.943325 5.812653 41 H 5.648275 9.350620 2.135559 9.735985 5.304315 42 H 1.077201 6.800824 4.889290 8.190622 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427009 44 H 3.124390 8.493816 5.744408 8.685445 1.076893 45 H 9.011182 2.731424 11.279801 2.155349 9.531919 46 H 7.442369 4.017645 8.758567 2.137561 7.219991 47 H 10.805601 5.067550 13.111052 3.397111 10.958430 48 H 9.558825 5.880369 11.036008 3.397147 9.038833 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678149 4.916013 6.773056 6.146144 6.979704 34 H 6.899060 6.377850 8.126451 7.687770 8.479592 35 H 6.150583 4.565761 7.074605 5.743896 6.905394 36 H 7.639318 6.260899 8.677014 7.486571 8.615079 37 H 6.509498 5.482733 7.585328 6.720898 7.682275 38 H 6.873415 5.226613 7.725623 6.299119 7.480108 39 H 8.690666 6.897220 9.565421 7.963961 9.247125 40 H 11.112744 10.182990 12.338478 11.505081 12.523708 41 H 11.112526 9.370708 12.031883 10.437427 11.729573 42 H 9.166603 8.548575 10.314493 9.767877 10.593158 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803749 8.399774 10.562407 9.268817 10.321089 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294447 3.328527 0.000000 34 H 9.846643 2.571641 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980785 2.482550 4.885742 4.825137 1.768737 38 H 8.647585 4.021465 2.527253 3.475706 3.438398 39 H 10.390673 4.256083 4.486579 4.652262 3.442165 40 H 13.875083 4.513952 6.118342 4.702633 6.487322 41 H 12.865166 5.744477 6.555640 6.209521 5.500868 42 H 11.887816 4.687311 3.638431 2.544113 6.700401 43 H 6.623419 5.160312 4.587259 5.141618 5.891202 44 H 11.334377 6.845358 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867590 6.891183 6.631538 46 H 4.589354 5.530704 4.446585 5.899195 3.688233 47 H 2.664816 8.941153 7.651605 8.952887 8.098475 48 H 2.666825 8.004646 6.646375 8.236623 5.947176 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583690 2.405781 0.000000 40 H 5.021532 6.209499 5.975440 4.938088 0.000000 41 H 4.422089 6.188661 4.731792 2.497905 4.283761 42 H 6.214798 6.991694 4.554505 5.339772 4.212592 43 H 6.831468 5.670337 6.556952 8.231805 9.323959 44 H 7.098662 8.263757 3.744278 4.600378 6.581953 45 H 7.972301 6.748432 7.384631 9.197658 11.157185 46 H 5.406850 4.841007 4.341376 5.882823 9.420581 47 H 9.670484 8.509707 8.744793 10.619195 13.242987 48 H 7.709267 7.107726 6.403253 7.938095 11.838650 41 42 43 44 45 41 H 0.000000 42 H 6.130524 0.000000 43 H 10.389269 7.447214 0.000000 44 H 5.505683 4.152652 9.280199 0.000000 45 H 11.556810 9.167453 2.264014 10.224180 0.000000 46 H 8.351943 8.005025 4.767165 7.662281 4.279379 47 H 13.080875 11.118343 4.706559 11.477692 2.452030 48 H 10.373796 10.204411 6.322575 9.286133 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336940593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6938581025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2691 1938. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3111 587. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000003396 -0.000002047 2 9 0.000000114 -0.000003748 -0.000001457 3 9 0.000000480 -0.000000407 -0.000001871 4 8 -0.000000065 0.000001507 0.000000472 5 7 -0.000000592 -0.000001874 0.000002467 6 7 0.000000386 0.000000206 -0.000001047 7 7 -0.000001133 -0.000000177 0.000003920 8 7 -0.000001443 -0.000002251 0.000004478 9 7 -0.000000085 0.000005538 0.000002166 10 6 0.000000123 -0.000000310 -0.000000335 11 6 0.000000607 -0.000000718 -0.000002045 12 6 -0.000000468 -0.000001897 0.000001172 13 6 0.000000181 -0.000000373 -0.000000786 14 6 0.000000944 0.000001017 -0.000003421 15 6 0.000000215 -0.000001102 -0.000001744 16 6 0.000000265 -0.000002057 -0.000001187 17 6 0.000000149 0.000001309 -0.000000636 18 6 0.000000440 -0.000000510 -0.000000837 19 6 0.000000181 -0.000002137 -0.000001694 20 6 0.000000422 0.000001334 -0.000000902 21 6 -0.000001087 -0.000003252 0.000003301 22 6 0.000000217 -0.000002452 -0.000001525 23 6 0.000000299 -0.000000376 -0.000001640 24 6 -0.000000059 0.000000693 -0.000000267 25 6 -0.000001166 -0.000000806 0.000004915 26 6 -0.000000172 0.000000084 -0.000000176 27 6 0.000000138 0.000002564 0.000000452 28 6 -0.000000030 0.000001277 0.000000716 29 6 -0.000000173 0.000003826 0.000000823 30 6 -0.000000106 0.000003202 0.000001015 31 6 0.000000080 0.000004559 0.000001596 32 1 0.000000555 -0.000001981 -0.000002808 33 1 -0.000000570 -0.000001685 0.000001660 34 1 -0.000000390 -0.000003412 0.000000561 35 1 0.000000873 0.000002317 -0.000002760 36 1 0.000001029 0.000001339 -0.000003702 37 1 0.000001261 0.000000753 -0.000004751 38 1 -0.000000321 0.000001426 0.000001808 39 1 0.000000194 0.000002605 -0.000000040 40 1 0.000000285 -0.000003452 -0.000002118 41 1 0.000000392 0.000002622 -0.000000743 42 1 -0.000001051 -0.000004624 0.000002694 43 1 0.000000041 -0.000003448 -0.000001187 44 1 -0.000001507 0.000000344 0.000005989 45 1 0.000000060 -0.000001358 -0.000000521 46 1 0.000000236 0.000003110 0.000000159 47 1 -0.000000037 0.000000832 0.000000619 48 1 0.000000094 0.000005340 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005989 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000059 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -3.32D-11 DEPred=-2.36D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.56153315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 -0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95567 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 0.00000 2.07512 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 -0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.79136 -0.00000 0.00000 0.00002 0.00002 -0.79134 D7 1.33324 -0.00000 0.00000 0.00001 0.00001 1.33326 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.047417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597286 2.605473 2 9 0 -3.552200 -0.914135 1.745970 3 9 0 -6.931261 -0.946177 -1.482622 4 8 0 -0.781813 0.289212 -1.229401 5 7 0 -2.155359 1.985555 0.792070 6 7 0 1.555555 -1.055254 0.244773 7 7 0 -1.943830 2.720340 -0.320284 8 7 0 -3.759660 3.467954 0.783506 9 7 0 8.629830 0.828481 -1.738346 10 6 0 -1.498924 -0.196706 -0.124158 11 6 0 -0.868838 -1.561516 0.269901 12 6 0 -1.356888 0.807934 1.038818 13 6 0 -2.968062 -0.400389 -0.484618 14 6 0 -0.773296 -2.487917 -0.938998 15 6 0 0.484346 -1.383554 0.891245 16 6 0 -3.928510 -0.752174 0.455795 17 6 0 -3.410407 -0.241513 -1.794934 18 6 0 2.646547 -0.947017 1.074611 19 6 0 -5.262375 -0.941288 0.156288 20 6 0 -4.740091 -0.422332 -2.148887 21 6 0 -3.247986 2.435139 1.424850 22 6 0 2.385735 -1.203333 2.393204 23 6 0 -5.644066 -0.769094 -1.162327 24 6 0 3.940042 -0.573321 0.493281 25 6 0 -2.930808 3.596659 -0.276099 26 6 0 5.115880 -0.570995 1.249868 27 6 0 4.003025 -0.208103 -0.854899 28 6 0 6.321952 -0.210190 0.681437 29 6 0 5.205006 0.153529 -1.433445 30 6 0 6.373629 0.155391 -0.667394 31 6 0 7.618549 0.526967 -1.258916 32 1 0 -1.530326 -1.997879 1.019768 33 1 0 -0.309815 1.097462 1.110634 34 1 0 -1.677532 0.381413 1.984456 35 1 0 -0.088050 -2.064591 -1.668728 36 1 0 -1.750467 -2.615694 -1.401905 37 1 0 -0.401991 -3.464923 -0.634833 38 1 0 -1.000098 1.231906 -1.316795 39 1 0 -2.680045 0.024232 -2.544437 40 1 0 -5.973700 -1.208816 0.921994 41 1 0 -5.077572 -0.298293 -3.166833 42 1 0 -3.619683 1.987692 2.331490 43 1 0 3.059522 -1.180676 3.232071 44 1 0 -3.048017 4.353622 -1.033044 45 1 0 5.093717 -0.861255 2.290963 46 1 0 3.092529 -0.212030 -1.435542 47 1 0 7.227126 -0.212352 1.271191 48 1 0 5.247092 0.436133 -2.475429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423796 0.000000 3 F 8.710925 4.673638 0.000000 4 O 4.534353 4.239802 6.277421 0.000000 5 N 4.946602 3.356977 6.048018 2.974988 0.000000 6 N 2.557928 5.325661 8.661515 3.073120 4.828762 7 N 5.862453 4.479471 6.298321 2.843793 1.349808 8 N 7.011554 4.491334 5.888883 4.798309 2.184345 9 N 9.333280 12.789802 15.664047 9.440809 11.138318 10 C 3.794051 2.868453 5.649550 1.404253 2.456144 11 C 2.832429 3.130226 6.340581 2.383417 3.809136 12 C 3.550760 2.878364 6.364605 2.396790 1.444033 13 C 4.967943 2.362346 4.123208 2.410380 2.825447 14 C 3.952972 4.172308 6.371265 2.792284 4.991858 15 C 1.745331 4.152663 7.798575 2.983026 4.281212 16 C 5.202570 1.353659 3.579332 3.718342 3.279071 17 C 6.194438 3.607011 3.604234 2.740621 3.636972 18 C 2.535220 6.235084 9.913317 4.311657 5.633659 19 C 6.509653 2.335064 2.339067 4.848680 4.315574 20 C 7.344468 4.101569 2.349372 4.125495 4.596520 21 C 5.788268 3.378357 5.783875 4.210946 1.340288 22 C 1.712068 5.980102 10.094285 5.038286 5.775308 23 C 7.453292 3.585406 1.338215 4.976546 4.855804 24 C 3.974140 7.603886 11.055698 5.099756 6.617480 25 C 6.978923 4.982183 6.172251 4.057853 2.082776 26 C 4.700952 8.689044 12.358838 6.455194 7.721169 27 C 4.959421 8.021498 10.977132 4.825169 6.741687 28 C 6.071265 9.956287 13.448885 7.373208 8.757759 29 C 6.274981 9.377486 12.186088 5.991832 7.904695 30 C 6.752639 10.270847 13.375281 7.178726 8.844386 31 C 8.176441 11.657262 14.625908 8.403778 10.092735 32 H 2.792565 2.406210 6.044678 3.293906 4.038597 33 H 3.253315 3.868234 7.398986 2.520281 2.072735 34 H 3.180011 2.291222 6.433101 3.337617 2.055085 35 H 4.377396 4.998406 6.936500 2.492931 5.170395 36 H 4.823356 4.006328 5.443752 3.067006 5.113605 37 H 3.908488 4.700911 7.049411 3.819857 5.900684 38 H 5.137391 4.527609 6.320621 0.971575 2.519906 39 H 6.387569 4.477587 4.487982 2.324396 3.905683 40 H 6.925845 2.574769 2.601554 5.816208 4.980022 41 H 8.292876 5.180893 2.586984 4.748931 5.424777 42 H 5.645759 2.961079 5.841369 4.859865 2.124632 43 H 2.445001 6.781918 11.049845 6.068044 6.570663 44 H 7.934079 5.977155 6.585558 4.657646 3.120195 45 H 4.433384 8.663238 12.603462 6.945387 7.930959 46 H 4.880086 7.400500 10.050749 3.912067 6.109989 47 H 6.772711 10.812575 14.442365 8.405215 9.648388 48 H 7.094061 9.852460 12.296696 6.158074 8.238540 6 7 8 9 10 6 N 0.000000 7 N 5.178812 0.000000 8 N 7.000083 2.252669 0.000000 9 N 7.584629 10.834774 12.916115 0.000000 10 C 3.194223 2.957290 4.400513 10.307681 0.000000 11 C 2.476815 4.454011 5.823763 9.998492 1.554026 12 C 3.547436 2.418461 3.593634 10.365694 1.543369 13 C 4.628604 3.288618 4.147149 11.730007 1.526363 14 C 2.979494 5.373909 6.881700 10.002812 2.537745 15 C 1.293521 4.919937 6.446730 8.840632 2.524482 16 C 5.496485 4.074261 4.236199 12.846191 2.558862 17 C 5.429858 3.619118 4.531057 12.087821 2.539147 18 C 1.374995 6.038775 7.785641 6.845787 4.380062 19 C 6.819456 4.964612 4.700316 14.132059 3.846637 20 C 6.765010 4.586857 4.969356 13.434578 3.828263 21 C 6.053878 2.197193 1.319030 12.396358 3.519269 22 C 2.308004 6.442310 7.885299 7.758009 4.737192 23 C 7.341414 5.155281 5.028899 14.374566 4.311337 24 C 2.445362 6.791910 8.700664 5.379528 5.486841 25 C 6.483753 1.320611 1.351415 11.977033 4.057462 26 C 3.731038 7.945928 9.762471 4.820353 6.766364 27 C 2.813726 6.650314 8.743972 4.823102 5.550276 28 C 4.860386 8.826926 10.732105 3.501498 7.862269 29 C 4.194767 7.676816 9.811500 3.503990 6.839560 30 C 5.050896 8.710888 10.759262 2.586587 7.899124 31 C 6.443943 9.855507 11.928308 1.159075 9.216273 32 H 3.318406 4.922227 5.907714 10.900655 2.133958 33 H 2.977164 2.711322 4.198533 9.386495 2.147921 34 H 3.942507 3.294437 3.912068 10.968174 2.193712 35 H 2.716925 5.306391 7.078364 9.185649 2.804507 36 H 4.009526 5.447986 6.769317 10.941943 2.747256 37 H 3.226794 6.382295 7.832651 10.061057 3.485010 38 H 3.768416 2.024624 4.126301 9.647589 1.926693 39 H 5.185103 3.571815 4.909174 11.367053 2.702150 40 H 7.561210 5.763798 5.176227 14.983027 4.705574 41 H 7.497360 5.199550 5.614863 13.827620 4.698394 42 H 6.355863 3.221359 2.146398 12.959857 3.911447 43 H 3.346879 7.271223 8.608512 7.731112 5.745598 44 H 7.216761 2.096394 2.142591 12.218682 4.891958 45 H 4.091836 8.317061 9.969793 5.620910 7.052471 46 H 2.428327 5.933591 8.088199 5.642345 4.775082 47 H 5.825010 9.759094 11.597067 3.479688 8.836922 48 H 4.821948 7.846758 10.046601 3.484271 7.172008 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887798 3.062880 0.000000 15 C 1.499615 2.866102 3.844312 2.480136 0.000000 16 C 3.170360 3.063836 1.389456 3.861816 4.479012 17 C 3.530656 3.653550 1.392063 3.568377 4.867127 18 C 3.658292 4.371342 5.852678 4.257267 2.213437 19 C 4.438554 4.369378 2.442786 4.872734 5.810384 20 C 4.704772 4.808439 2.431123 4.633134 6.120547 21 C 4.792443 2.524494 3.429963 5.995694 5.366326 22 C 3.902429 4.459461 6.131046 4.767936 2.429741 23 C 5.047972 5.070695 2.785001 5.169974 6.492469 24 C 4.914444 5.501177 6.979119 5.285136 3.571651 25 C 5.581810 3.461678 4.002657 6.489712 6.150487 26 C 6.144780 6.621384 8.269684 6.568723 4.715928 27 C 5.179957 5.774701 6.983562 5.293192 4.100221 28 C 7.328227 7.754282 9.364840 7.626035 5.958058 29 C 6.537151 7.042641 8.246583 6.554526 5.481919 30 C 7.501974 7.943416 9.359994 7.624919 6.283419 31 C 8.873262 9.269142 10.655321 8.922720 7.692213 32 H 1.090999 2.811233 2.623402 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155809 2.614242 34 H 2.714527 1.085801 2.893615 4.194912 2.997322 35 H 2.149651 4.146343 3.530745 1.086864 2.710150 36 H 2.164139 4.222945 2.689150 1.088794 3.430903 37 H 2.158576 4.687243 3.999832 1.088543 2.728847 38 H 3.215283 2.419910 2.688827 3.745831 3.730904 39 H 3.703454 3.899314 2.122760 3.538929 4.878437 40 H 5.158415 5.039433 3.415549 5.669532 6.460483 41 H 5.578559 5.723174 3.413902 5.318316 6.969987 42 H 4.941070 2.860606 3.749401 6.231299 5.502968 43 H 4.934724 5.316917 7.124212 5.813535 3.485994 44 H 6.437030 4.441220 4.786208 7.210399 7.006830 45 H 6.334597 6.779703 8.538649 6.892062 4.845442 46 H 4.519079 5.192311 6.137630 4.513405 3.686329 47 H 8.268461 8.647559 10.346984 8.606387 6.854280 48 H 6.995144 7.490042 8.494225 6.867005 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606986 6.739341 0.000000 19 C 1.380096 2.779701 7.962060 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400168 4.190210 6.804937 4.131255 4.812808 22 C 6.620180 7.215322 1.368360 7.972832 8.486340 23 C 2.358334 2.380707 8.588936 1.383505 1.382286 24 C 7.870673 7.705526 1.466534 9.215934 9.074611 25 C 4.521440 4.155531 7.319583 5.120168 4.788855 26 C 9.080989 9.059634 2.503940 10.442280 10.426592 27 C 8.057492 7.472869 2.471646 9.349209 8.840950 28 C 10.267260 10.042521 3.769098 11.619248 11.420357 29 C 9.370733 8.632038 3.747967 10.643868 9.987413 30 C 10.402850 9.856786 4.259228 11.716558 11.226903 31 C 11.743551 11.068683 5.686719 13.041349 12.426955 32 H 2.760640 3.813408 4.307388 3.973685 4.777585 33 H 4.116421 4.455206 3.594616 5.440141 5.706278 34 H 2.947664 4.204127 4.614131 4.235898 5.206707 35 H 4.580958 3.791781 4.031489 5.600548 4.956719 36 H 3.415790 2.923459 5.315200 4.191074 3.782416 37 H 4.580918 4.559252 4.307625 5.533348 5.510792 38 H 3.956544 2.865165 4.874889 5.005972 4.173300 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858478 8.625572 1.078824 3.401568 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334737 4.694734 7.032631 4.001108 5.209349 43 H 7.531528 8.246987 2.209022 8.875343 9.505986 44 H 5.390832 4.671945 8.060214 5.861226 5.188253 45 H 9.207623 9.455092 2.734138 10.574114 10.798551 46 H 7.291357 6.512926 2.653295 8.536402 7.867848 47 H 11.198414 11.070641 4.643283 12.560334 12.448105 48 H 9.705453 8.710601 4.612886 10.921178 10.029328 21 22 23 24 25 21 C 0.000000 22 C 6.776061 0.000000 23 C 4.764640 8.792501 0.000000 24 C 7.847701 2.534264 9.728026 0.000000 25 C 2.083976 7.644000 5.216030 8.073986 0.000000 26 C 8.889417 3.026675 11.028798 1.398222 9.189511 27 C 8.047431 3.762484 9.668278 1.398191 7.930275 28 C 9.956614 4.405710 12.120125 2.416767 10.050997 29 C 9.210248 4.942935 10.891607 2.416758 8.909885 30 C 10.106939 5.207369 12.063358 2.792943 9.928140 31 C 11.354528 6.611676 13.326142 4.220455 11.030769 32 H 4.771383 4.225301 4.816047 5.677278 5.910962 33 H 3.243604 3.768903 6.091356 4.608028 3.877966 34 H 2.645236 4.380484 5.192234 5.890014 4.125362 35 H 6.308962 4.833288 5.727484 4.808710 6.486173 36 H 5.978630 5.788418 4.315952 6.336001 6.422925 37 H 6.866783 4.696298 5.918200 5.337346 7.509297 38 H 3.743981 5.581966 5.059081 5.562392 3.225329 39 H 4.678704 7.179788 3.365266 7.308239 4.239159 40 H 4.578295 8.487912 2.155554 9.943337 5.812677 41 H 5.648238 9.350618 2.135559 9.735986 5.304300 42 H 1.077201 6.800846 4.889249 8.190680 3.140516 43 H 7.491650 1.076197 9.758718 2.940267 8.426994 44 H 3.124390 8.493798 5.744424 8.685471 1.076893 45 H 9.011125 2.731417 11.279791 2.155350 9.531831 46 H 7.442545 4.017653 8.758599 2.137561 7.220180 47 H 10.805591 5.067546 13.111047 3.397111 10.958389 48 H 9.559004 5.880374 11.036038 3.397147 9.039028 26 27 28 29 30 26 C 0.000000 27 C 2.408356 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780836 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398452 1.397325 0.000000 31 C 3.709834 3.711545 2.447353 2.448491 1.427513 32 H 6.801544 6.110291 8.060309 7.484084 8.363946 33 H 5.678142 4.916137 6.773071 6.146267 6.979778 34 H 6.899069 6.377946 8.126476 7.687868 8.479657 35 H 6.150603 4.565716 7.074617 5.743853 6.905381 36 H 7.639334 6.260862 8.677022 7.486534 8.615066 37 H 6.509518 5.482653 7.585333 6.720818 7.682237 38 H 6.873384 5.226683 7.725606 6.299192 7.480137 39 H 8.690656 6.897242 9.565416 7.963984 9.247135 40 H 11.112746 10.183017 12.338484 11.505110 12.523728 41 H 11.112519 9.370721 12.031878 10.437441 11.729579 42 H 9.166616 8.548700 10.314527 9.768010 10.593248 43 H 2.920522 4.305742 4.253354 5.305681 5.289065 44 H 9.803712 8.399897 10.562394 9.268953 10.321155 45 H 1.081027 3.393031 2.126739 3.861786 3.379884 46 H 3.381454 1.079892 3.861448 2.143874 3.389788 47 H 2.141597 3.862007 1.080349 3.396748 2.149839 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760592 0.000000 33 H 8.294527 3.328520 0.000000 34 H 9.846714 2.571639 1.773962 0.000000 35 H 8.140994 3.051660 4.215758 4.674949 0.000000 36 H 9.883078 2.508915 4.709125 4.522766 1.771593 37 H 8.980742 2.482551 4.885746 4.825141 1.768737 38 H 8.647622 4.021465 2.527247 3.475703 3.438398 39 H 10.390685 4.256095 4.486576 4.652255 3.442164 40 H 13.875106 4.513951 6.118342 4.702628 6.487302 41 H 12.865173 5.744491 6.555636 6.209512 5.500860 42 H 11.887918 4.687303 3.638437 2.544114 6.700387 43 H 6.623423 5.160311 4.587247 5.141629 5.891209 44 H 11.334458 6.845363 4.763999 5.173198 7.096405 45 H 4.572043 6.840015 5.867529 6.891153 6.631582 46 H 4.589354 5.530696 4.446766 5.899326 3.688148 47 H 2.664817 8.941157 7.651592 8.952890 8.098501 48 H 2.666826 8.004637 6.646534 8.236746 5.947111 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921010 4.783619 0.000000 39 H 3.023029 4.583702 2.405785 0.000000 40 H 5.021505 6.209483 5.975452 4.938089 0.000000 41 H 4.422097 6.188669 4.731801 2.497906 4.283761 42 H 6.214770 6.991683 4.554495 5.339734 4.212570 43 H 6.831471 5.670344 6.556924 8.231797 9.323967 44 H 7.098666 8.263757 3.744276 4.600362 6.581984 45 H 7.972339 6.748495 7.384566 9.197639 11.157177 46 H 5.406787 4.840880 4.341503 5.882863 9.420620 47 H 9.670505 8.509734 8.744757 10.619182 13.242987 48 H 7.709211 7.107614 6.403364 7.938132 11.838688 41 42 43 44 45 41 H 0.000000 42 H 6.130475 0.000000 43 H 10.389267 7.447240 0.000000 44 H 5.505676 4.152652 9.280178 0.000000 45 H 11.556798 9.167414 2.263993 10.224080 0.000000 46 H 8.351967 8.005192 4.767177 7.662473 4.279379 47 H 13.080865 11.118349 4.706551 11.477639 2.452028 48 H 10.373818 10.204582 6.322585 9.286336 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478633 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890156 0.0625081 0.0605445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7324252460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6925892879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000004 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 2312 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003646 -0.000002131 2 9 0.000000083 -0.000003721 -0.000001571 3 9 0.000000602 -0.000000389 -0.000001794 4 8 0.000000061 0.000001338 0.000000544 5 7 -0.000000988 -0.000001749 0.000002592 6 7 0.000000362 0.000000143 -0.000001509 7 7 -0.000000911 -0.000000591 0.000003601 8 7 -0.000001530 -0.000002960 0.000004587 9 7 -0.000000140 0.000005607 0.000002218 10 6 -0.000000031 -0.000000383 -0.000000360 11 6 0.000000368 -0.000000654 -0.000002210 12 6 -0.000000338 -0.000001856 0.000001214 13 6 0.000000206 -0.000000342 -0.000000718 14 6 0.000000969 0.000000985 -0.000003443 15 6 0.000000308 -0.000000896 -0.000001383 16 6 -0.000000146 -0.000002121 -0.000001336 17 6 0.000000305 0.000001259 -0.000000423 18 6 -0.000000162 -0.000000786 -0.000000979 19 6 0.000000684 -0.000002058 -0.000001526 20 6 0.000000218 0.000001288 -0.000000844 21 6 -0.000001047 -0.000002943 0.000003598 22 6 0.000000128 -0.000002285 -0.000000927 23 6 0.000000161 -0.000000408 -0.000001670 24 6 0.000000433 0.000000746 -0.000000149 25 6 -0.000001163 -0.000000303 0.000005207 26 6 0.000000192 0.000000047 -0.000000024 27 6 0.000000146 0.000002752 -0.000000006 28 6 0.000000053 0.000001370 0.000000333 29 6 0.000000233 0.000003934 0.000000954 30 6 0.000000129 0.000003313 0.000000977 31 6 -0.000000540 0.000004230 0.000001852 32 1 0.000000586 -0.000001957 -0.000002851 33 1 -0.000000555 -0.000001648 0.000001685 34 1 -0.000000396 -0.000003391 0.000000412 35 1 0.000000875 0.000002302 -0.000002743 36 1 0.000001079 0.000001336 -0.000003668 37 1 0.000001271 0.000000747 -0.000004742 38 1 -0.000000462 0.000001557 0.000001742 39 1 0.000000236 0.000002628 -0.000000110 40 1 0.000000244 -0.000003419 -0.000002235 41 1 0.000000394 0.000002619 -0.000000845 42 1 -0.000000925 -0.000004439 0.000002448 43 1 0.000000038 -0.000003411 -0.000001186 44 1 -0.000001448 0.000000336 0.000005873 45 1 0.000000002 -0.000001429 -0.000000579 46 1 0.000000135 0.000003110 0.000000201 47 1 -0.000000165 0.000000790 0.000000563 48 1 0.000000036 0.000005346 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000079 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 5.09D-11 DEPred=-4.05D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.21002095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50871 0.49129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 -0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.050831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597305 2.605474 2 9 0 -3.552197 -0.914111 1.745977 3 9 0 -6.931267 -0.946172 -1.482606 4 8 0 -0.781813 0.289192 -1.229414 5 7 0 -2.155344 1.985557 0.792051 6 7 0 1.555551 -1.055259 0.244776 7 7 0 -1.943825 2.720327 -0.320314 8 7 0 -3.759635 3.467966 0.783492 9 7 0 8.629815 0.828524 -1.738331 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269904 12 6 0 -1.356876 0.807935 1.038803 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487933 -0.938990 15 6 0 0.484343 -1.383563 0.891248 16 6 0 -3.928509 -0.752162 0.455801 17 6 0 -3.410410 -0.241530 -1.794936 18 6 0 2.646543 -0.947025 1.074614 19 6 0 -5.262376 -0.941273 0.156300 20 6 0 -4.740095 -0.422347 -2.148883 21 6 0 -3.247959 2.435156 1.424842 22 6 0 2.385733 -1.203347 2.393207 23 6 0 -5.644070 -0.769092 -1.162317 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930795 3.596654 -0.276124 26 6 0 5.115883 -0.571043 1.249860 27 6 0 4.003009 -0.208047 -0.854880 28 6 0 6.321953 -0.210227 0.681431 29 6 0 5.204987 0.153596 -1.433424 30 6 0 6.373618 0.155413 -0.667385 31 6 0 7.618536 0.526999 -1.258904 32 1 0 -1.530332 -1.997880 1.019772 33 1 0 -0.309801 1.097458 1.110611 34 1 0 -1.677517 0.381421 1.984445 35 1 0 -0.088050 -2.064616 -1.668720 36 1 0 -1.750471 -2.615709 -1.401898 37 1 0 -0.402002 -3.464940 -0.634816 38 1 0 -1.000100 1.231885 -1.316819 39 1 0 -2.680048 0.024202 -2.544443 40 1 0 -5.973702 -1.208788 0.922010 41 1 0 -5.077577 -0.298319 -3.166830 42 1 0 -3.619646 1.987723 2.331492 43 1 0 3.059520 -1.180689 3.232073 44 1 0 -3.048009 4.353610 -1.033078 45 1 0 5.093728 -0.861351 2.290941 46 1 0 3.092506 -0.211941 -1.435513 47 1 0 7.227134 -0.212426 1.271174 48 1 0 5.247066 0.436243 -2.475395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534364 4.239801 6.277421 0.000000 5 N 4.946615 3.356970 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828748 7 N 5.862470 4.479459 6.298310 2.843792 1.349808 8 N 7.011563 4.491326 5.888893 4.798315 2.184345 9 N 9.333278 12.789785 15.664042 9.440796 11.138277 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878362 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172316 6.371271 2.792283 4.991859 15 C 1.745330 4.152661 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579332 3.718342 3.279068 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235077 9.913315 4.311659 5.633649 19 C 6.509652 2.335064 2.339067 4.848679 4.315572 20 C 7.344470 4.101569 2.349372 4.125495 4.596525 21 C 5.788276 3.378354 5.783890 4.210952 1.340288 22 C 1.712068 5.980098 10.094283 5.038294 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603877 11.055696 5.099754 6.617461 25 C 6.978938 4.982172 6.172248 4.057856 2.082776 26 C 4.700953 8.689041 12.358840 6.455202 7.721175 27 C 4.959420 8.021479 10.977124 4.825147 6.741631 28 C 6.071265 9.956282 13.448885 7.373211 8.757755 29 C 6.274980 9.377466 12.186081 5.991810 7.904638 30 C 6.752638 10.270832 13.375277 7.178717 8.844353 31 C 8.176439 11.657246 14.625903 8.403766 10.092697 32 H 2.792565 2.406213 6.044673 3.293906 4.038597 33 H 3.253334 3.868234 7.398987 2.520280 2.072735 34 H 3.180018 2.291222 6.433105 3.337617 2.055085 35 H 4.377390 4.998413 6.936510 2.492932 5.170397 36 H 4.823351 4.006340 5.443759 3.067001 5.113607 37 H 3.908476 4.700918 7.049414 3.819857 5.900684 38 H 5.137409 4.527606 6.320613 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980019 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645762 2.961084 5.841397 4.859872 2.124633 43 H 2.445002 6.781913 11.049842 6.068052 6.570664 44 H 7.934095 5.977142 6.585548 4.657648 3.120195 45 H 4.433385 8.663243 12.603466 6.945404 7.930990 46 H 4.880083 7.400473 10.050738 3.912027 6.109907 47 H 6.772712 10.812574 14.442368 8.405224 9.648397 48 H 7.094060 9.852434 12.296686 6.158042 8.238462 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000070 2.252669 0.000000 9 N 7.584628 10.834739 12.916065 0.000000 10 C 3.194217 2.957286 4.400516 10.307666 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547421 2.418461 3.593634 10.365660 1.543370 13 C 4.628600 3.288609 4.147155 11.729996 1.526363 14 C 2.979498 5.373906 6.881706 10.002822 2.537746 15 C 1.293521 4.919938 6.446727 8.840631 2.524483 16 C 5.496482 4.074249 4.236199 12.846178 2.558862 17 C 5.429856 3.619113 4.531072 12.087814 2.539147 18 C 1.374995 6.038773 7.785629 6.845786 4.380059 19 C 6.819453 4.964600 4.700318 14.132048 3.846636 20 C 6.765009 4.586850 4.969373 13.434573 3.828263 21 C 6.053863 2.197193 1.319030 12.396308 3.519274 22 C 2.308005 6.442320 7.885297 7.758007 4.737195 23 C 7.341412 5.155271 5.028909 14.374560 4.311337 24 C 2.445362 6.791899 8.700642 5.379527 5.486834 25 C 6.483744 1.320611 1.351415 11.976991 4.057462 26 C 3.731036 7.945945 9.762475 4.820352 6.766367 27 C 2.813728 6.650261 8.743911 4.823101 5.550254 28 C 4.860385 8.826932 10.732099 3.501498 7.862268 29 C 4.194767 7.676760 9.811433 3.503990 6.839538 30 C 5.050895 8.710861 10.759223 2.586587 7.899112 31 C 6.443942 9.855475 11.928262 1.159075 9.216259 32 H 3.318407 4.922223 5.907715 10.900656 2.133958 33 H 2.977146 2.711325 4.198532 9.386455 2.147921 34 H 3.942490 3.294437 3.912067 10.968139 2.193712 35 H 2.716927 5.306391 7.078372 9.185657 2.804509 36 H 4.009528 5.447980 6.769326 10.941950 2.747256 37 H 3.226802 6.382292 7.832655 10.061079 3.485010 38 H 3.768415 2.024623 4.126306 9.647572 1.926692 39 H 5.185102 3.571815 4.909192 11.367047 2.702149 40 H 7.561207 5.763785 5.176225 14.983016 4.705574 41 H 7.497359 5.199546 5.614883 13.827617 4.698394 42 H 6.355846 3.221359 2.146398 12.959803 3.911455 43 H 3.346879 7.271233 8.608509 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218641 4.891956 45 H 4.091832 8.317104 9.969826 5.620910 7.052483 46 H 2.428330 5.933506 8.088111 5.642346 4.775047 47 H 5.825008 9.759116 11.597078 3.479687 8.836926 48 H 4.821950 7.846676 10.046510 3.484271 7.171978 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861823 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371331 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429974 5.995702 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169979 6.492468 24 C 4.914443 5.501158 6.979114 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144778 6.621385 8.269686 6.568716 4.715926 27 C 5.179958 5.774654 6.983547 5.293212 4.100222 28 C 7.328225 7.754275 9.364840 7.626031 5.958057 29 C 6.537152 7.042593 8.246567 6.554546 5.481920 30 C 7.501973 7.943387 9.359985 7.624926 6.283419 31 C 8.873261 9.269110 10.655310 8.922729 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997313 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730911 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158417 5.039433 3.415549 5.669541 6.460482 41 H 5.578556 5.723178 3.413902 5.318316 6.969986 42 H 4.941075 2.860607 3.749418 6.231310 5.502962 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210399 7.006831 45 H 6.334593 6.779724 8.538658 6.892043 4.845439 46 H 4.519081 5.192243 6.137605 4.513440 3.686331 47 H 8.268459 8.647563 10.346988 8.606376 6.854279 48 H 6.995146 7.489980 8.494203 6.867035 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400174 4.190227 6.804922 4.131264 4.812827 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383506 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521433 4.155536 7.319578 5.120160 4.788859 26 C 9.080989 9.059637 2.503940 10.442280 10.426595 27 C 8.057477 7.472858 2.471646 9.349196 8.840942 28 C 10.267258 10.042522 3.769098 11.619246 11.420359 29 C 9.370716 8.632026 3.747967 10.643855 9.987405 30 C 10.402839 9.856781 4.259227 11.716550 11.226900 31 C 11.743539 11.068677 5.686718 13.041339 12.426950 32 H 2.760639 3.813402 4.307388 3.973682 4.777579 33 H 4.116421 4.455207 3.594604 5.440141 5.706279 34 H 2.947666 4.204130 4.614115 4.235900 5.206711 35 H 4.580966 3.791787 4.031488 5.600558 4.956726 36 H 3.415801 2.923457 5.315200 4.191085 3.782417 37 H 4.580923 4.559250 4.307629 5.533353 5.510792 38 H 3.956539 2.865160 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334754 4.694758 7.032611 4.001129 5.209377 43 H 7.531525 8.246989 2.209022 8.875340 9.505986 44 H 5.390820 4.671945 8.060212 5.861213 5.188250 45 H 9.207629 9.455100 2.734137 10.574118 10.798558 46 H 7.291335 6.512908 2.653294 8.536384 7.867834 47 H 11.198416 11.070646 4.643283 12.560335 12.448110 48 H 9.705431 8.710585 4.612886 10.921160 10.029316 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764655 8.792500 0.000000 24 C 7.847676 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216027 8.073972 0.000000 26 C 8.889415 3.026677 11.028799 1.398222 9.189524 27 C 8.047372 3.762482 9.668269 1.398191 7.930218 28 C 9.956602 4.405711 12.120125 2.416767 10.051000 29 C 9.210185 4.942933 10.891597 2.416757 8.909823 30 C 10.106898 5.207367 12.063353 2.792942 9.928108 31 C 11.354482 6.611674 13.326135 4.220453 11.030731 32 H 4.771386 4.225301 4.816043 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.608006 3.877967 34 H 2.645235 4.380477 5.192238 5.889992 4.125361 35 H 6.308970 4.833284 5.727494 4.808712 6.486178 36 H 5.978642 5.788417 4.315959 6.336004 6.422926 37 H 6.866789 4.696295 5.918203 5.337356 7.509298 38 H 3.743986 5.581980 5.059074 5.562391 3.225332 39 H 4.678722 7.179791 3.365265 7.308239 4.239169 40 H 4.578301 8.487909 2.155553 9.943331 5.812666 41 H 5.648259 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800832 4.889276 8.190651 3.140516 43 H 7.491643 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493806 5.744415 8.685460 1.076893 45 H 9.011150 2.731420 11.279796 2.155350 9.531873 46 H 7.442462 4.017649 8.758585 2.137561 7.220093 47 H 10.805594 5.067548 13.111050 3.397111 10.958409 48 H 9.558920 5.880371 11.036025 3.397147 9.038938 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427513 32 H 6.801543 6.110294 8.060308 7.484086 8.363947 33 H 5.678145 4.916079 6.773064 6.146208 6.979743 34 H 6.899064 6.377901 8.126464 7.687821 8.479626 35 H 6.150593 4.565737 7.074611 5.743873 6.905386 36 H 7.639326 6.260878 8.677018 7.486551 8.615071 37 H 6.509508 5.482691 7.585330 6.720856 7.682255 38 H 6.873401 5.226652 7.725616 6.299160 7.480125 39 H 8.690662 6.897233 9.565420 7.963974 9.247131 40 H 11.112745 10.183004 12.338482 11.505096 12.523719 41 H 11.112523 9.370716 12.031881 10.437435 11.729577 42 H 9.166607 8.548640 10.314508 9.767946 10.593203 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803731 8.399841 10.562402 9.268891 10.321127 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294489 3.328523 0.000000 34 H 9.846680 2.571640 1.773962 0.000000 35 H 8.141000 3.051660 4.215753 4.674947 0.000000 36 H 9.883084 2.508916 4.709123 4.522768 1.771593 37 H 8.980762 2.482551 4.885744 4.825138 1.768737 38 H 8.647607 4.021465 2.527251 3.475705 3.438399 39 H 10.390681 4.256089 4.486577 4.652258 3.442166 40 H 13.875095 4.513951 6.118342 4.702631 6.487312 41 H 12.865171 5.744484 6.555638 6.209516 5.500866 42 H 11.887867 4.687309 3.638433 2.544113 6.700397 43 H 6.623421 5.160312 4.587252 5.141623 5.891206 44 H 11.334422 6.845360 4.764001 5.173198 7.096409 45 H 4.572043 6.840010 5.867558 6.891167 6.631560 46 H 4.589354 5.530700 4.446680 5.899264 3.688188 47 H 2.664816 8.941155 7.651598 8.952888 8.098488 48 H 2.666825 8.004641 6.646459 8.236688 5.947141 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023021 4.583698 2.405781 0.000000 40 H 5.021519 6.209490 5.975446 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214788 6.991691 4.554501 5.339757 4.212588 43 H 6.831470 5.670341 6.556938 8.231801 9.323962 44 H 7.098664 8.263757 3.744277 4.600368 6.581968 45 H 7.972320 6.748465 7.384599 9.197649 11.157181 46 H 5.406816 4.840940 4.341445 5.882846 9.420602 47 H 9.670495 8.509721 8.744776 10.619189 13.242987 48 H 7.709237 7.107667 6.403314 7.938116 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505677 4.152652 9.280188 0.000000 45 H 11.556804 9.167429 2.264003 10.224128 0.000000 46 H 8.351957 8.005113 4.767171 7.662384 4.279379 47 H 13.080870 11.118343 4.706555 11.477666 2.452029 48 H 10.373809 10.204501 6.322580 9.286243 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329308496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930948957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3103 2862. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000003388 -0.000001925 2 9 0.000000074 -0.000003691 -0.000001647 3 9 0.000000393 -0.000000407 -0.000001912 4 8 0.000000058 0.000001338 0.000000482 5 7 -0.000001183 -0.000001985 0.000003118 6 7 0.000000322 0.000000214 -0.000001276 7 7 -0.000000676 -0.000000367 0.000003675 8 7 -0.000001217 -0.000002773 0.000004769 9 7 -0.000000315 0.000005470 0.000002275 10 6 -0.000000086 -0.000000425 -0.000000203 11 6 0.000000332 -0.000000674 -0.000002228 12 6 -0.000000422 -0.000001959 0.000001132 13 6 0.000000055 -0.000000430 -0.000000544 14 6 0.000000951 0.000001056 -0.000003410 15 6 0.000000558 -0.000001051 -0.000001731 16 6 0.000000088 -0.000002050 -0.000001402 17 6 0.000000396 0.000001297 -0.000000352 18 6 -0.000000146 -0.000000615 -0.000001009 19 6 0.000000516 -0.000002077 -0.000001675 20 6 0.000000199 0.000001308 -0.000001005 21 6 -0.000000976 -0.000003030 0.000003084 22 6 0.000000109 -0.000002547 -0.000001068 23 6 0.000000379 -0.000000441 -0.000001257 24 6 0.000000252 0.000000738 -0.000000188 25 6 -0.000001652 -0.000000364 0.000004960 26 6 0.000000215 0.000000100 -0.000000043 27 6 0.000000057 0.000002659 0.000000106 28 6 -0.000000048 0.000001333 0.000000470 29 6 0.000000145 0.000003874 0.000000886 30 6 -0.000000054 0.000003194 0.000001097 31 6 0.000000100 0.000004564 0.000001579 32 1 0.000000592 -0.000001976 -0.000002806 33 1 -0.000000505 -0.000001657 0.000001670 34 1 -0.000000362 -0.000003354 0.000000436 35 1 0.000000875 0.000002306 -0.000002745 36 1 0.000001050 0.000001336 -0.000003688 37 1 0.000001277 0.000000731 -0.000004745 38 1 -0.000000377 0.000001588 0.000001745 39 1 0.000000254 0.000002642 -0.000000173 40 1 0.000000321 -0.000003426 -0.000002222 41 1 0.000000375 0.000002640 -0.000000870 42 1 -0.000000910 -0.000004500 0.000002381 43 1 0.000000054 -0.000003436 -0.000001190 44 1 -0.000001459 0.000000366 0.000005909 45 1 0.000000002 -0.000001380 -0.000000526 46 1 0.000000138 0.000003090 0.000000178 47 1 -0.000000121 0.000000825 0.000000591 48 1 0.000000051 0.000005330 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000068 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -5.28D-11 DEPred=-3.05D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.33907835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58092 0.41908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 -0.00000 0.00000 0.00000 2.49559 R13 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-0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.082923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597298 2.605472 2 9 0 -3.552197 -0.914119 1.745974 3 9 0 -6.931265 -0.946174 -1.482611 4 8 0 -0.781814 0.289199 -1.229411 5 7 0 -2.155350 1.985556 0.792059 6 7 0 1.555552 -1.055258 0.244773 7 7 0 -1.943830 2.720331 -0.320302 8 7 0 -3.759644 3.467962 0.783502 9 7 0 8.629823 0.828506 -1.738335 10 6 0 -1.498923 -0.196711 -0.124164 11 6 0 -0.868840 -1.561521 0.269901 12 6 0 -1.356880 0.807934 1.038807 13 6 0 -2.968063 -0.400391 -0.484619 14 6 0 -0.773299 -2.487927 -0.938995 15 6 0 0.484344 -1.383559 0.891246 16 6 0 -3.928509 -0.752166 0.455798 17 6 0 -3.410410 -0.241524 -1.794936 18 6 0 2.646544 -0.947022 1.074612 19 6 0 -5.262375 -0.941278 0.156296 20 6 0 -4.740095 -0.422342 -2.148885 21 6 0 -3.247967 2.435149 1.424849 22 6 0 2.385733 -1.203341 2.393205 23 6 0 -5.644069 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493283 25 6 0 -2.930802 3.596656 -0.276111 26 6 0 5.115881 -0.571020 1.249865 27 6 0 4.003017 -0.208073 -0.854888 28 6 0 6.321952 -0.210209 0.681436 29 6 0 5.204997 0.153565 -1.433433 30 6 0 6.373623 0.155404 -0.667387 31 6 0 7.618542 0.526985 -1.258907 32 1 0 -1.530330 -1.997880 1.019769 33 1 0 -0.309805 1.097460 1.110617 34 1 0 -1.677520 0.381418 1.984448 35 1 0 -0.088049 -2.064606 -1.668725 36 1 0 -1.750469 -2.615703 -1.401903 37 1 0 -0.401998 -3.464933 -0.634824 38 1 0 -1.000101 1.231893 -1.316812 39 1 0 -2.680048 0.024214 -2.544442 40 1 0 -5.973701 -1.208798 0.922004 41 1 0 -5.077577 -0.298309 -3.166831 42 1 0 -3.619655 1.987712 2.331496 43 1 0 3.059520 -1.180683 3.232072 44 1 0 -3.048017 4.353615 -1.033062 45 1 0 5.093722 -0.861306 2.290952 46 1 0 3.092517 -0.211983 -1.435527 47 1 0 7.227129 -0.212390 1.271184 48 1 0 5.247080 0.436192 -2.475410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423795 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534361 4.239801 6.277421 0.000000 5 N 4.946609 3.356971 6.048019 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073120 4.828754 7 N 5.862464 4.479461 6.298312 2.843794 1.349808 8 N 7.011558 4.491327 5.888891 4.798315 2.184344 9 N 9.333278 12.789791 15.664046 9.440803 11.138294 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130228 6.340580 2.383417 3.809135 12 C 3.550768 2.878363 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825448 14 C 3.952968 4.172314 6.371270 2.792283 4.991860 15 C 1.745331 4.152661 7.798574 2.983029 4.281210 16 C 5.202570 1.353659 3.579331 3.718341 3.279068 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913316 4.311659 5.633652 19 C 6.509651 2.335064 2.339067 4.848679 4.315572 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788270 3.378355 5.783888 4.210951 1.340288 22 C 1.712068 5.980098 10.094283 5.038291 5.775307 23 C 7.453291 3.585406 1.338215 4.976546 4.855806 24 C 3.974140 7.603880 11.055697 5.099756 6.617468 25 C 6.978931 4.982174 6.172248 4.057857 2.082776 26 C 4.700952 8.689041 12.358839 6.455199 7.721171 27 C 4.959421 8.021487 10.977129 4.825159 6.741656 28 C 6.071265 9.956283 13.448886 7.373211 8.757755 29 C 6.274981 9.377474 12.186086 5.991821 7.904663 30 C 6.752639 10.270838 13.375280 7.178722 8.844367 31 C 8.176440 11.657251 14.625906 8.403773 10.092713 32 H 2.792565 2.406212 6.044675 3.293906 4.038596 33 H 3.253328 3.868234 7.398987 2.520280 2.072735 34 H 3.180013 2.291222 6.433105 3.337617 2.055085 35 H 4.377392 4.998411 6.936508 2.492932 5.170397 36 H 4.823353 4.006337 5.443757 3.067002 5.113607 37 H 3.908481 4.700915 7.049413 3.819857 5.900684 38 H 5.137404 4.527606 6.320615 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905689 40 H 6.925843 2.574770 2.601553 5.816208 4.980019 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645757 2.961083 5.841393 4.859871 2.124632 43 H 2.445001 6.781913 11.049842 6.068050 6.570662 44 H 7.934089 5.977144 6.585550 4.657649 3.120195 45 H 4.433384 8.663239 12.603464 6.945397 7.930974 46 H 4.880085 7.400485 10.050745 3.912047 6.109945 47 H 6.772711 10.812573 14.442367 8.405221 9.648391 48 H 7.094061 9.852446 12.296694 6.158058 8.238497 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000076 2.252669 0.000000 9 N 7.584628 10.834757 12.916086 0.000000 10 C 3.194219 2.957287 4.400516 10.307672 0.000000 11 C 2.476815 4.454009 5.823764 9.998492 1.554026 12 C 3.547427 2.418461 3.593634 10.365673 1.543370 13 C 4.628602 3.288611 4.147154 11.730001 1.526363 14 C 2.979496 5.373907 6.881705 10.002818 2.537746 15 C 1.293521 4.919938 6.446728 8.840631 2.524483 16 C 5.496483 4.074251 4.236199 12.846184 2.558862 17 C 5.429858 3.619114 4.531069 12.087819 2.539147 18 C 1.374995 6.038775 7.785633 6.845786 4.380061 19 C 6.819454 4.964602 4.700317 14.132053 3.846636 20 C 6.765010 4.586852 4.969370 13.434578 3.828263 21 C 6.053868 2.197193 1.319030 12.396327 3.519273 22 C 2.308005 6.442316 7.885295 7.758007 4.737194 23 C 7.341413 5.155273 5.028907 14.374564 4.311337 24 C 2.445363 6.791906 8.700651 5.379527 5.486838 25 C 6.483749 1.320611 1.351415 11.977012 4.057462 26 C 3.731037 7.945939 9.762470 4.820352 6.766365 27 C 2.813728 6.650288 8.743939 4.823101 5.550264 28 C 4.860386 8.826931 10.732099 3.501497 7.862269 29 C 4.194767 7.676788 9.811463 3.503990 6.839548 30 C 5.050896 8.710875 10.759240 2.586587 7.899118 31 C 6.443942 9.855491 11.928282 1.159075 9.216266 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977153 2.711324 4.198532 9.386469 2.147921 34 H 3.942494 3.294437 3.912067 10.968150 2.193712 35 H 2.716926 5.306392 7.078372 9.185654 2.804509 36 H 4.009527 5.447982 6.769324 10.941947 2.747256 37 H 3.226799 6.382293 7.832654 10.061070 3.485010 38 H 3.768418 2.024625 4.126306 9.647582 1.926692 39 H 5.185103 3.571815 4.909190 11.367052 2.702149 40 H 7.561208 5.763787 5.176225 14.983021 4.705574 41 H 7.497361 5.199547 5.614880 13.827621 4.698394 42 H 6.355851 3.221359 2.146397 12.959822 3.911454 43 H 3.346880 7.271230 8.608507 7.731110 5.745600 44 H 7.216759 2.096394 2.142592 12.218663 4.891957 45 H 4.091834 8.317086 9.969807 5.620910 7.052477 46 H 2.428329 5.933548 8.088152 5.642345 4.775064 47 H 5.825009 9.759107 11.597069 3.479687 8.836924 48 H 4.821949 7.846717 10.046552 3.484271 7.171993 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887798 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063836 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568377 4.867126 18 C 3.658291 4.371334 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810382 20 C 4.704771 4.808441 2.431123 4.633136 6.120547 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459459 6.131046 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501165 6.979117 5.285139 3.571651 25 C 5.581811 3.461678 4.002656 6.489714 6.150487 26 C 6.144779 6.621382 8.269686 6.568720 4.715927 27 C 5.179958 5.774673 6.983555 5.293203 4.100222 28 C 7.328226 7.754276 9.364840 7.626033 5.958057 29 C 6.537152 7.042613 8.246576 6.554538 5.481920 30 C 7.501974 7.943398 9.359990 7.624924 6.283419 31 C 8.873261 9.269122 10.655315 8.922726 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730910 39 H 3.703452 3.899316 2.122760 3.538927 4.878437 40 H 5.158416 5.039433 3.415549 5.669539 6.460482 41 H 5.578557 5.723177 3.413903 5.318316 6.969987 42 H 4.941074 2.860607 3.749416 6.231308 5.502963 43 H 4.934724 5.316916 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786205 7.210401 7.006832 45 H 6.334595 6.779712 8.538654 6.892052 4.845440 46 H 4.519080 5.192273 6.137618 4.513424 3.686330 47 H 8.268460 8.647559 10.346986 8.606382 6.854280 48 H 6.995146 7.490006 8.494214 6.867023 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400173 4.190225 6.804926 4.131263 4.812824 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705526 1.466535 9.215931 9.074612 25 C 4.521434 4.155536 7.319581 5.120162 4.788859 26 C 9.080989 9.059637 2.503940 10.442279 10.426595 27 C 8.057484 7.472865 2.471647 9.349202 8.840947 28 C 10.267258 10.042523 3.769099 11.619246 11.420359 29 C 9.370724 8.632034 3.747968 10.643862 9.987411 30 C 10.402844 9.856785 4.259228 11.716554 11.226903 31 C 11.743544 11.068681 5.686719 13.041343 12.426954 32 H 2.760639 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455206 3.594608 5.440141 5.706279 34 H 2.947666 4.204129 4.614118 4.235900 5.206711 35 H 4.580964 3.791786 4.031488 5.600556 4.956725 36 H 3.415799 2.923458 5.315199 4.191082 3.782417 37 H 4.580922 4.559251 4.307628 5.533351 5.510792 38 H 3.956540 2.865160 4.874895 5.005966 4.173295 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835877 3.389798 1.079580 42 H 3.334752 4.694754 7.032615 4.001126 5.209373 43 H 7.531525 8.246988 2.209022 8.875339 9.505986 44 H 5.390823 4.671946 8.060215 5.861215 5.188251 45 H 9.207625 9.455097 2.734138 10.574115 10.798555 46 H 7.291346 6.512918 2.653294 8.536393 7.867843 47 H 11.198414 11.070645 4.643284 12.560334 12.448109 48 H 9.705442 8.710595 4.612886 10.921169 10.029325 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764653 8.792500 0.000000 24 C 7.847684 2.534264 9.728025 0.000000 25 C 2.083977 7.644002 5.216028 8.073979 0.000000 26 C 8.889412 3.026676 11.028799 1.398222 9.189519 27 C 8.047397 3.762483 9.668274 1.398191 7.930246 28 C 9.956603 4.405711 12.120126 2.416767 10.050999 29 C 9.210212 4.942935 10.891603 2.416757 8.909854 30 C 10.106913 5.207368 12.063357 2.792942 9.928124 31 C 11.354500 6.611675 13.326140 4.220454 11.030750 32 H 4.771385 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768905 6.091357 4.608013 3.877967 34 H 2.645235 4.380476 5.192238 5.889998 4.125361 35 H 6.308969 4.833286 5.727492 4.808711 6.486179 36 H 5.978640 5.788417 4.315958 6.336003 6.422928 37 H 6.866788 4.696297 5.918203 5.337352 7.509299 38 H 3.743987 5.581977 5.059076 5.562394 3.225333 39 H 4.678720 7.179790 3.365266 7.308241 4.239168 40 H 4.578300 8.487909 2.155553 9.943333 5.812667 41 H 5.648256 9.350619 2.135559 9.735988 5.304306 42 H 1.077201 6.800832 4.889272 8.190659 3.140515 43 H 7.491641 1.076197 9.758716 2.940267 8.426997 44 H 3.124390 8.493803 5.744417 8.685468 1.076893 45 H 9.011134 2.731418 11.279794 2.155350 9.531854 46 H 7.442500 4.017651 8.758593 2.137561 7.220136 47 H 10.805588 5.067547 13.111049 3.397111 10.958400 48 H 9.558958 5.880373 11.036033 3.397147 9.038982 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678142 4.916103 6.773064 6.146232 6.979755 34 H 6.899062 6.377918 8.126465 7.687839 8.479636 35 H 6.150598 4.565728 7.074614 5.743864 6.905384 36 H 7.639330 6.260871 8.677020 7.486544 8.615069 37 H 6.509514 5.482675 7.585333 6.720840 7.682248 38 H 6.873396 5.226669 7.725615 6.299177 7.480133 39 H 8.690661 6.897239 9.565420 7.963982 9.247135 40 H 11.112744 10.183010 12.338482 11.505103 12.523722 41 H 11.112523 9.370721 12.031882 10.437441 11.729580 42 H 9.166604 8.548664 10.314510 9.767971 10.593218 43 H 2.920524 4.305741 4.253355 5.305679 5.289064 44 H 9.803724 8.399870 10.562400 9.268923 10.321143 45 H 1.081027 3.393032 2.126740 3.861786 3.379884 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294503 3.328523 0.000000 34 H 9.846691 2.571639 1.773962 0.000000 35 H 8.140998 3.051660 4.215754 4.674947 0.000000 36 H 9.883082 2.508916 4.709124 4.522767 1.771593 37 H 8.980754 2.482551 4.885744 4.825138 1.768737 38 H 8.647616 4.021465 2.527250 3.475705 3.438399 39 H 10.390685 4.256091 4.486576 4.652258 3.442167 40 H 13.875099 4.513951 6.118342 4.702631 6.487310 41 H 12.865175 5.744486 6.555638 6.209516 5.500865 42 H 11.887884 4.687307 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587249 5.141621 5.891207 44 H 11.334442 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840013 5.867543 6.891156 6.631570 46 H 4.589354 5.530698 4.446716 5.899289 3.688170 47 H 2.664816 8.941156 7.651593 8.952884 8.098494 48 H 2.666825 8.004640 6.646490 8.236712 5.947128 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023024 4.583700 2.405782 0.000000 40 H 5.021515 6.209488 5.975447 4.938088 0.000000 41 H 4.422096 6.188668 4.731796 2.497906 4.283761 42 H 6.214785 6.991689 4.554501 5.339753 4.212585 43 H 6.831471 5.670343 6.556934 8.231800 9.323962 44 H 7.098666 8.263758 3.744278 4.600368 6.581971 45 H 7.972329 6.748479 7.384587 9.197645 11.157178 46 H 5.406803 4.840914 4.341474 5.882856 9.420611 47 H 9.670500 8.509729 8.744770 10.619188 13.242986 48 H 7.709226 7.107644 6.403339 7.938126 11.838679 41 42 43 44 45 41 H 0.000000 42 H 6.130501 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505677 4.152652 9.280184 0.000000 45 H 11.556802 9.167414 2.263998 10.224107 0.000000 46 H 8.351964 8.005147 4.767174 7.662429 4.279379 47 H 13.080870 11.118338 4.706553 11.477655 2.452029 48 H 10.373817 10.204535 6.322583 9.286290 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625082 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7326468695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6928109174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2237 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2071 120. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000003384 -0.000002116 2 9 0.000000128 -0.000003732 -0.000001399 3 9 0.000000491 -0.000000401 -0.000001853 4 8 0.000000009 0.000001479 0.000000479 5 7 -0.000000768 -0.000001829 0.000002544 6 7 0.000000364 0.000000223 -0.000001156 7 7 -0.000001057 -0.000000244 0.000003752 8 7 -0.000001426 -0.000002362 0.000004612 9 7 -0.000000104 0.000005555 0.000002175 10 6 0.000000061 -0.000000365 -0.000000275 11 6 0.000000520 -0.000000679 -0.000002151 12 6 -0.000000382 -0.000001942 0.000001181 13 6 0.000000256 -0.000000332 -0.000000836 14 6 0.000000957 0.000001052 -0.000003409 15 6 0.000000257 -0.000001122 -0.000001631 16 6 0.000000133 -0.000002056 -0.000001248 17 6 0.000000197 0.000001287 -0.000000570 18 6 0.000000241 -0.000000562 -0.000000899 19 6 0.000000230 -0.000002118 -0.000001693 20 6 0.000000321 0.000001304 -0.000000878 21 6 -0.000001076 -0.000003155 0.000003311 22 6 0.000000174 -0.000002487 -0.000001317 23 6 0.000000355 -0.000000367 -0.000001643 24 6 0.000000156 0.000000726 -0.000000249 25 6 -0.000001182 -0.000000771 0.000004926 26 6 -0.000000022 0.000000053 -0.000000133 27 6 0.000000122 0.000002641 0.000000317 28 6 -0.000000030 0.000001306 0.000000470 29 6 0.000000045 0.000003887 0.000000926 30 6 -0.000000008 0.000003233 0.000001009 31 6 -0.000000188 0.000004458 0.000001721 32 1 0.000000560 -0.000001989 -0.000002796 33 1 -0.000000563 -0.000001681 0.000001667 34 1 -0.000000399 -0.000003410 0.000000548 35 1 0.000000868 0.000002306 -0.000002749 36 1 0.000001036 0.000001334 -0.000003700 37 1 0.000001269 0.000000743 -0.000004747 38 1 -0.000000380 0.000001455 0.000001784 39 1 0.000000190 0.000002596 -0.000000063 40 1 0.000000271 -0.000003438 -0.000002143 41 1 0.000000417 0.000002615 -0.000000741 42 1 -0.000001030 -0.000004608 0.000002648 43 1 0.000000054 -0.000003433 -0.000001201 44 1 -0.000001498 0.000000342 0.000005964 45 1 0.000000030 -0.000001419 -0.000000543 46 1 0.000000179 0.000003135 0.000000189 47 1 -0.000000084 0.000000788 0.000000597 48 1 0.000000055 0.000005370 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005964 RMS 0.000001942 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 0.000000037 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 4.00D-11 DEPred=-1.08D-11 R=-3.70D+00 Trust test=-3.70D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.55377625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 -0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.088035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597320 2.605478 2 9 0 -3.552195 -0.914087 1.745983 3 9 0 -6.931270 -0.946168 -1.482594 4 8 0 -0.781811 0.289173 -1.229425 5 7 0 -2.155331 1.985559 0.792033 6 7 0 1.555547 -1.055263 0.244781 7 7 0 -1.943821 2.720315 -0.320342 8 7 0 -3.759614 3.467977 0.783476 9 7 0 8.629801 0.828564 -1.738321 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561530 0.269908 12 6 0 -1.356865 0.807936 1.038790 13 6 0 -2.968061 -0.400397 -0.484619 14 6 0 -0.773305 -2.487949 -0.938978 15 6 0 0.484340 -1.383570 0.891253 16 6 0 -3.928509 -0.752150 0.455806 17 6 0 -3.410410 -0.241548 -1.794937 18 6 0 2.646540 -0.947032 1.074618 19 6 0 -5.262377 -0.941257 0.156309 20 6 0 -4.740097 -0.422363 -2.148881 21 6 0 -3.247936 2.435171 1.424832 22 6 0 2.385732 -1.203358 2.393210 23 6 0 -5.644072 -0.769090 -1.162309 24 6 0 3.940033 -0.573322 0.493290 25 6 0 -2.930785 3.596649 -0.276150 26 6 0 5.115888 -0.571095 1.249850 27 6 0 4.002992 -0.207988 -0.854860 28 6 0 6.321956 -0.210269 0.681422 29 6 0 5.204968 0.153666 -1.433402 30 6 0 6.373608 0.155432 -0.667377 31 6 0 7.618523 0.527029 -1.258895 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309789 1.097456 1.110591 34 1 0 -1.677503 0.381430 1.984437 35 1 0 -0.088050 -2.064640 -1.668710 36 1 0 -1.750475 -2.615724 -1.401888 37 1 0 -0.402011 -3.464955 -0.634797 38 1 0 -1.000102 1.231864 -1.316840 39 1 0 -2.680048 0.024172 -2.544449 40 1 0 -5.973703 -1.208760 0.922023 41 1 0 -5.077580 -0.298345 -3.166829 42 1 0 -3.619614 1.987751 2.331492 43 1 0 3.059519 -1.180697 3.232076 44 1 0 -3.048004 4.353596 -1.033111 45 1 0 5.093742 -0.861456 2.290917 46 1 0 3.092481 -0.211844 -1.435481 47 1 0 7.227144 -0.212509 1.271153 48 1 0 5.247038 0.436361 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946627 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828737 7 N 5.862486 4.479447 6.298299 2.843791 1.349808 8 N 7.011573 4.491316 5.888900 4.798320 2.184344 9 N 9.333277 12.789770 15.664035 9.440782 11.138240 10 C 3.794066 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550785 2.878360 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172324 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235073 9.913313 4.311660 5.633641 19 C 6.509654 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378349 5.783903 4.210957 1.340288 22 C 1.712068 5.980097 10.094282 5.038300 5.775311 23 C 7.453293 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603870 11.055693 5.099750 6.617445 25 C 6.978951 4.982159 6.172242 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455209 7.721186 27 C 4.959418 8.021460 10.977115 4.825123 6.741576 28 C 6.071266 9.956279 13.448885 7.373214 8.757756 29 C 6.274978 9.377446 12.186071 5.991786 7.904580 30 C 6.752637 10.270820 13.375272 7.178706 8.844323 31 C 8.176438 11.657232 14.625896 8.403753 10.092663 32 H 2.792565 2.406217 6.044670 3.293906 4.038596 33 H 3.253351 3.868233 7.398988 2.520279 2.072735 34 H 3.180025 2.291221 6.433108 3.337616 2.055085 35 H 4.377385 4.998420 6.936518 2.492932 5.170398 36 H 4.823348 4.006352 5.443764 3.066998 5.113609 37 H 3.908466 4.700925 7.049416 3.819857 5.900684 38 H 5.137425 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905698 40 H 6.925845 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424789 42 H 5.645764 2.961086 5.841420 4.859879 2.124633 43 H 2.445002 6.781911 11.049841 6.068059 6.570666 44 H 7.934110 5.977128 6.585536 4.657649 3.120195 45 H 4.433386 8.663253 12.603470 6.945422 7.931028 46 H 4.880079 7.400445 10.050724 3.911984 6.109822 47 H 6.772713 10.812577 14.442371 8.405233 9.648414 48 H 7.094058 9.852408 12.296672 6.158006 8.238382 6 7 8 9 10 6 N 0.000000 7 N 5.178796 0.000000 8 N 7.000059 2.252669 0.000000 9 N 7.584627 10.834706 12.916020 0.000000 10 C 3.194211 2.957282 4.400519 10.307651 0.000000 11 C 2.476814 4.454006 5.823765 9.998489 1.554026 12 C 3.547408 2.418460 3.593634 10.365629 1.543370 13 C 4.628597 3.288601 4.147160 11.729984 1.526363 14 C 2.979501 5.373903 6.881711 10.002830 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846166 2.558862 17 C 5.429853 3.619108 4.531085 12.087805 2.539147 18 C 1.374995 6.038772 7.785620 6.845785 4.380057 19 C 6.819451 4.964586 4.700316 14.132038 3.846636 20 C 6.765007 4.586844 4.969387 13.434566 3.828263 21 C 6.053850 2.197193 1.319030 12.396264 3.519278 22 C 2.308005 6.442329 7.885296 7.758006 4.737197 23 C 7.341410 5.155261 5.028916 14.374551 4.311337 24 C 2.445362 6.791890 8.700624 5.379526 5.486828 25 C 6.483736 1.320611 1.351415 11.976952 4.057461 26 C 3.731034 7.945966 9.762487 4.820352 6.766371 27 C 2.813730 6.650207 8.743850 4.823101 5.550232 28 C 4.860383 8.826943 10.732099 3.501497 7.862268 29 C 4.194768 7.676703 9.811368 3.503990 6.839515 30 C 5.050894 8.710837 10.759188 2.586587 7.899100 31 C 6.443941 9.855446 11.928221 1.159075 9.216246 32 H 3.318408 4.922219 5.907714 10.900656 2.133958 33 H 2.977130 2.711328 4.198532 9.386419 2.147920 34 H 3.942475 3.294436 3.912066 10.968107 2.193712 35 H 2.716929 5.306390 7.078379 9.185663 2.804511 36 H 4.009530 5.447975 6.769333 10.941957 2.747256 37 H 3.226810 6.382289 7.832658 10.061098 3.485011 38 H 3.768415 2.024623 4.126310 9.647555 1.926691 39 H 5.185099 3.571816 4.909209 11.367039 2.702149 40 H 7.561205 5.763770 5.176219 14.983006 4.705574 41 H 7.497358 5.199542 5.614901 13.827612 4.698394 42 H 6.355832 3.221360 2.146397 12.959756 3.911463 43 H 3.346880 7.271244 8.608507 7.731107 5.745604 44 H 7.216747 2.096394 2.142592 12.218604 4.891954 45 H 4.091828 8.317153 9.969868 5.620910 7.052496 46 H 2.428334 5.933416 8.088020 5.642346 4.775011 47 H 5.825006 9.759145 11.597097 3.479686 8.836932 48 H 4.821952 7.846591 10.046417 3.484270 7.171948 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431124 4.633136 6.120546 21 C 4.792447 2.524494 3.429982 5.995708 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501143 6.979109 5.285143 3.571651 25 C 5.581809 3.461678 4.002652 6.489715 6.150487 26 C 6.144776 6.621391 8.269689 6.568706 4.715925 27 C 5.179959 5.774607 6.983530 5.293233 4.100222 28 C 7.328223 7.754273 9.364840 7.626025 5.958056 29 C 6.537152 7.042546 8.246550 6.554566 5.481920 30 C 7.501972 7.943362 9.359975 7.624933 6.283418 31 C 8.873259 9.269081 10.655299 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443062 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146341 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703447 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460482 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941079 2.860608 3.749434 6.231320 5.502957 43 H 4.934725 5.316918 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786197 7.210399 7.006832 45 H 6.334588 6.779751 8.538668 6.892020 4.845436 46 H 4.519083 5.192172 6.137578 4.513477 3.686331 47 H 8.268456 8.647573 10.346992 8.606364 6.854277 48 H 6.995147 7.489917 8.494179 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190243 6.804910 4.131270 4.812844 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215925 9.074608 25 C 4.521423 4.155539 7.319574 5.120150 4.788861 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057460 7.472845 2.471646 9.349182 8.840931 28 C 10.267257 10.042523 3.769098 11.619245 11.420360 29 C 9.370699 8.632012 3.747967 10.643841 9.987394 30 C 10.402830 9.856774 4.259227 11.716541 11.226894 31 C 11.743528 11.068668 5.686718 13.041329 12.426943 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594594 5.440141 5.706281 34 H 2.947667 4.204133 4.614102 4.235902 5.206715 35 H 4.580974 3.791790 4.031486 5.600566 4.956731 36 H 3.415811 2.923454 5.315200 4.191094 3.782416 37 H 4.580929 4.559248 4.307632 5.533358 5.510790 38 H 3.956534 2.865154 4.874901 5.005958 4.173287 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334767 4.694780 7.032594 4.001147 5.209402 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671944 8.060211 5.861198 5.188247 45 H 9.207637 9.455109 2.734136 10.574124 10.798565 46 H 7.291310 6.512886 2.653293 8.536363 7.867817 47 H 11.198419 11.070651 4.643284 12.560337 12.448114 48 H 9.705408 8.710565 4.612886 10.921140 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847655 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216022 8.073960 0.000000 26 C 8.889421 3.026679 11.028801 1.398222 9.189544 27 C 8.047313 3.762479 9.668258 1.398191 7.930160 28 C 9.956597 4.405712 12.120125 2.416766 10.051009 29 C 9.210122 4.942931 10.891585 2.416757 8.909761 30 C 10.106862 5.207366 12.063347 2.792941 9.928080 31 C 11.354441 6.611673 13.326128 4.220453 11.030696 32 H 4.771387 4.225302 4.816039 5.677280 5.910958 33 H 3.243599 3.768911 6.091358 4.607986 3.877968 34 H 2.645234 4.380472 5.192242 5.889973 4.125361 35 H 6.308976 4.833281 5.727501 4.808714 6.486182 36 H 5.978651 5.788415 4.315965 6.336006 6.422927 37 H 6.866793 4.696292 5.918205 5.337365 7.509299 38 H 3.743991 5.581993 5.059067 5.562391 3.225334 39 H 4.678740 7.179794 3.365265 7.308237 4.239179 40 H 4.578303 8.487908 2.155553 9.943327 5.812652 41 H 5.648279 9.350620 2.135559 9.735985 5.304312 42 H 1.077201 6.800821 4.889299 8.190625 3.140515 43 H 7.491637 1.076197 9.758716 2.940266 8.427007 44 H 3.124390 8.493815 5.744404 8.685451 1.076893 45 H 9.011184 2.731424 11.279802 2.155349 9.531923 46 H 7.442376 4.017645 8.758568 2.137561 7.220000 47 H 10.805606 5.067550 13.111053 3.397111 10.958437 48 H 9.558835 5.880369 11.036008 3.397147 9.038846 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110296 8.060307 7.484089 8.363947 33 H 5.678153 4.916021 6.773062 6.146152 6.979712 34 H 6.899065 6.377856 8.126457 7.687777 8.479599 35 H 6.150581 4.565757 7.074602 5.743892 6.905391 36 H 7.639317 6.260896 8.677011 7.486567 8.615076 37 H 6.509495 5.482729 7.585324 6.720893 7.682271 38 H 6.873419 5.226619 7.725628 6.299126 7.480114 39 H 8.690666 6.897220 9.565421 7.963961 9.247125 40 H 11.112746 10.182991 12.338481 11.505082 12.523710 41 H 11.112526 9.370707 12.031883 10.437426 11.729573 42 H 9.166605 8.548581 10.314496 9.767884 10.593163 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803756 8.399783 10.562416 9.268828 10.321100 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294455 3.328526 0.000000 34 H 9.846650 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674944 0.000000 36 H 9.883090 2.508917 4.709122 4.522770 1.771593 37 H 8.980780 2.482550 4.885742 4.825136 1.768737 38 H 8.647592 4.021465 2.527255 3.475707 3.438400 39 H 10.390673 4.256083 4.486579 4.652261 3.442166 40 H 13.875085 4.513952 6.118343 4.702633 6.487322 41 H 12.865165 5.744478 6.555640 6.209521 5.500869 42 H 11.887823 4.687314 3.638430 2.544113 6.700406 43 H 6.623419 5.160313 4.587256 5.141618 5.891202 44 H 11.334390 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867593 6.891187 6.631536 46 H 4.589354 5.530703 4.446593 5.899200 3.688229 47 H 2.664815 8.941153 7.651610 8.952892 8.098472 48 H 2.666825 8.004645 6.646384 8.236630 5.947172 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023012 4.583692 2.405778 0.000000 40 H 5.021531 6.209497 5.975439 4.938088 0.000000 41 H 4.422091 6.188663 4.731789 2.497905 4.283760 42 H 6.214804 6.991698 4.554507 5.339778 4.212602 43 H 6.831469 5.670338 6.556952 8.231804 9.323961 44 H 7.098661 8.263756 3.744277 4.600374 6.581950 45 H 7.972300 6.748430 7.384634 9.197658 11.157187 46 H 5.406847 4.841003 4.341383 5.882824 9.420582 47 H 9.670482 8.509704 8.744798 10.619195 13.242990 48 H 7.709263 7.107721 6.403260 7.938096 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505677 4.152652 9.280197 0.000000 45 H 11.556810 9.167453 2.264014 10.224184 0.000000 46 H 8.351942 8.005032 4.767164 7.662290 4.279378 47 H 13.080874 11.118346 4.706560 11.477700 2.452031 48 H 10.373796 10.204419 6.322575 9.286147 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334855268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936495736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003211 -0.000001853 2 9 0.000000110 -0.000003701 -0.000001497 3 9 0.000000309 -0.000000419 -0.000001961 4 8 -0.000000035 0.000001425 0.000000469 5 7 -0.000000966 -0.000001972 0.000003039 6 7 0.000000186 0.000000249 -0.000001072 7 7 -0.000000905 -0.000000058 0.000003865 8 7 -0.000001214 -0.000002276 0.000004842 9 7 -0.000000272 0.000005443 0.000002235 10 6 0.000000030 -0.000000414 -0.000000162 11 6 0.000000479 -0.000000693 -0.000002159 12 6 -0.000000482 -0.000002060 0.000001109 13 6 0.000000048 -0.000000449 -0.000000608 14 6 0.000000938 0.000001105 -0.000003394 15 6 0.000000601 -0.000001175 -0.000001983 16 6 0.000000352 -0.000002001 -0.000001421 17 6 0.000000259 0.000001313 -0.000000484 18 6 0.000000174 -0.000000436 -0.000000940 19 6 0.000000113 -0.000002117 -0.000001838 20 6 0.000000327 0.000001321 -0.000000994 21 6 -0.000000996 -0.000003288 0.000002956 22 6 0.000000082 -0.000002731 -0.000001282 23 6 0.000000549 -0.000000402 -0.000001220 24 6 0.000000050 0.000000728 -0.000000296 25 6 -0.000001490 -0.000000786 0.000004617 26 6 0.000000096 0.000000109 -0.000000133 27 6 0.000000081 0.000002588 0.000000317 28 6 -0.000000100 0.000001299 0.000000505 29 6 0.000000102 0.000003852 0.000000899 30 6 -0.000000081 0.000003162 0.000001062 31 6 0.000000134 0.000004662 0.000001598 32 1 0.000000576 -0.000001994 -0.000002774 33 1 -0.000000528 -0.000001671 0.000001659 34 1 -0.000000348 -0.000003351 0.000000524 35 1 0.000000861 0.000002303 -0.000002744 36 1 0.000001028 0.000001339 -0.000003703 37 1 0.000001271 0.000000737 -0.000004753 38 1 -0.000000282 0.000001504 0.000001783 39 1 0.000000221 0.000002607 -0.000000118 40 1 0.000000364 -0.000003437 -0.000002136 41 1 0.000000378 0.000002634 -0.000000799 42 1 -0.000000965 -0.000004601 0.000002502 43 1 0.000000065 -0.000003460 -0.000001180 44 1 -0.000001528 0.000000408 0.000005969 45 1 0.000000039 -0.000001363 -0.000000503 46 1 0.000000179 0.000003118 0.000000158 47 1 -0.000000089 0.000000815 0.000000610 48 1 0.000000052 0.000005345 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000051 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.00D-11 DEPred=-2.09D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.93892167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000314 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.248203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597297 2.605473 2 9 0 -3.552198 -0.914116 1.745974 3 9 0 -6.931265 -0.946173 -1.482613 4 8 0 -0.781813 0.289199 -1.229410 5 7 0 -2.155350 1.985556 0.792059 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943829 2.720332 -0.320301 8 7 0 -3.759646 3.467960 0.783501 9 7 0 8.629822 0.828506 -1.738337 10 6 0 -1.498923 -0.196711 -0.124163 11 6 0 -0.868840 -1.561521 0.269902 12 6 0 -1.356880 0.807934 1.038808 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773299 -2.487927 -0.938994 15 6 0 0.484344 -1.383560 0.891246 16 6 0 -3.928509 -0.752165 0.455798 17 6 0 -3.410408 -0.241525 -1.794936 18 6 0 2.646544 -0.947022 1.074612 19 6 0 -5.262375 -0.941276 0.156295 20 6 0 -4.740093 -0.422343 -2.148886 21 6 0 -3.247969 2.435148 1.424848 22 6 0 2.385734 -1.203342 2.393205 23 6 0 -5.644068 -0.769092 -1.162321 24 6 0 3.940039 -0.573321 0.493283 25 6 0 -2.930802 3.596656 -0.276111 26 6 0 5.115882 -0.571021 1.249864 27 6 0 4.003016 -0.208072 -0.854888 28 6 0 6.321952 -0.210209 0.681435 29 6 0 5.204996 0.153567 -1.433433 30 6 0 6.373623 0.155404 -0.667388 31 6 0 7.618541 0.526986 -1.258908 32 1 0 -1.530330 -1.997880 1.019770 33 1 0 -0.309805 1.097460 1.110618 34 1 0 -1.677521 0.381418 1.984449 35 1 0 -0.088050 -2.064606 -1.668725 36 1 0 -1.750470 -2.615703 -1.401901 37 1 0 -0.401998 -3.464933 -0.634823 38 1 0 -1.000099 1.231893 -1.316810 39 1 0 -2.680046 0.024211 -2.544442 40 1 0 -5.973701 -1.208794 0.922004 41 1 0 -5.077575 -0.298311 -3.166832 42 1 0 -3.619659 1.987708 2.331493 43 1 0 3.059520 -1.180684 3.232072 44 1 0 -3.048016 4.353615 -1.033061 45 1 0 5.093723 -0.861308 2.290951 46 1 0 3.092516 -0.211981 -1.435526 47 1 0 7.227130 -0.212392 1.271183 48 1 0 5.247078 0.436195 -2.475410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534359 4.239801 6.277421 0.000000 5 N 4.946608 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073119 4.828754 7 N 5.862463 4.479460 6.298313 2.843795 1.349808 8 N 7.011557 4.491323 5.888889 4.798314 2.184344 9 N 9.333279 12.789792 15.664045 9.440801 11.138294 10 C 3.794055 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550767 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952969 4.172315 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983028 4.281210 16 C 5.202570 1.353659 3.579332 3.718341 3.279066 17 C 6.194439 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235080 9.913316 4.311658 5.633653 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596523 21 C 5.788270 3.378349 5.783884 4.210950 1.340287 22 C 1.712068 5.980100 10.094283 5.038290 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603880 11.055697 5.099755 6.617468 25 C 6.978931 4.982171 6.172247 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455198 7.721171 27 C 4.959420 8.021487 10.977128 4.825157 6.741655 28 C 6.071266 9.956283 13.448885 7.373209 8.757756 29 C 6.274981 9.377474 12.186085 5.991819 7.904662 30 C 6.752639 10.270838 13.375279 7.178721 8.844367 31 C 8.176440 11.657252 14.625905 8.403771 10.092713 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253327 3.868233 7.398987 2.520279 2.072735 34 H 3.180013 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998411 6.936506 2.492931 5.170396 36 H 4.823353 4.006338 5.443756 3.067003 5.113607 37 H 3.908481 4.700918 7.049413 3.819857 5.900684 38 H 5.137402 4.527606 6.320616 0.971575 2.519909 39 H 6.387571 4.477586 4.487982 2.324396 3.905690 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645757 2.961076 5.841386 4.859869 2.124632 43 H 2.445002 6.781915 11.049843 6.068049 6.570663 44 H 7.934088 5.977142 6.585550 4.657650 3.120195 45 H 4.433385 8.663240 12.603464 6.945396 7.930975 46 H 4.880084 7.400484 10.050743 3.912044 6.109943 47 H 6.772711 10.812574 14.442366 8.405220 9.648392 48 H 7.094061 9.852445 12.296691 6.158056 8.238496 6 7 8 9 10 6 N 0.000000 7 N 5.178809 0.000000 8 N 7.000076 2.252669 0.000000 9 N 7.584628 10.834755 12.916086 0.000000 10 C 3.194219 2.957288 4.400516 10.307672 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547427 2.418461 3.593634 10.365673 1.543369 13 C 4.628601 3.288612 4.147153 11.730000 1.526363 14 C 2.979496 5.373908 6.881704 10.002818 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074251 4.236196 12.846183 2.558862 17 C 5.429856 3.619116 4.531069 12.087817 2.539147 18 C 1.374995 6.038775 7.785633 6.845787 4.380060 19 C 6.819454 4.964602 4.700314 14.132053 3.846636 20 C 6.765009 4.586854 4.969369 13.434575 3.828263 21 C 6.053868 2.197193 1.319030 12.396328 3.519272 22 C 2.308005 6.442317 7.885296 7.758008 4.737193 23 C 7.341413 5.155274 5.028905 14.374562 4.311337 24 C 2.445363 6.791905 8.700651 5.379527 5.486837 25 C 6.483749 1.320611 1.351415 11.977011 4.057462 26 C 3.731037 7.945938 9.762472 4.820352 6.766365 27 C 2.813727 6.650286 8.743938 4.823101 5.550263 28 C 4.860386 8.826930 10.732100 3.501498 7.862268 29 C 4.194767 7.676786 9.811462 3.503990 6.839547 30 C 5.050896 8.710874 10.759240 2.586587 7.899117 31 C 6.443943 9.855489 11.928282 1.159075 9.216265 32 H 3.318407 4.922225 5.907713 10.900656 2.133958 33 H 2.977153 2.711324 4.198533 9.386470 2.147921 34 H 3.942495 3.294437 3.912067 10.968151 2.193712 35 H 2.716927 5.306392 7.078370 9.185654 2.804508 36 H 4.009527 5.447983 6.769323 10.941948 2.747256 37 H 3.226799 6.382294 7.832653 10.061070 3.485010 38 H 3.768416 2.024626 4.126307 9.647579 1.926692 39 H 5.185101 3.571819 4.909191 11.367049 2.702150 40 H 7.561208 5.763786 5.176221 14.983020 4.705573 41 H 7.497359 5.199549 5.614880 13.827619 4.698394 42 H 6.355851 3.221359 2.146397 12.959824 3.911452 43 H 3.346879 7.271230 8.608509 7.731110 5.745600 44 H 7.216759 2.096394 2.142592 12.218662 4.891958 45 H 4.091834 8.317086 9.969809 5.620910 7.052477 46 H 2.428329 5.933545 8.088150 5.642345 4.775062 47 H 5.825009 9.759107 11.597071 3.479687 8.836924 48 H 4.821949 7.846714 10.046550 3.484271 7.171991 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371334 5.852676 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872740 5.810383 20 C 4.704770 4.808441 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366322 22 C 3.902430 4.459460 6.131046 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501165 6.979116 5.285139 3.571651 25 C 5.581811 3.461678 4.002656 6.489714 6.150488 26 C 6.144779 6.621383 8.269685 6.568720 4.715927 27 C 5.179958 5.774673 6.983554 5.293204 4.100221 28 C 7.328226 7.754276 9.364839 7.626033 5.958057 29 C 6.537152 7.042612 8.246574 6.554538 5.481920 30 C 7.501974 7.943398 9.359989 7.624924 6.283419 31 C 8.873261 9.269122 10.655314 8.922726 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194911 2.997315 35 H 2.149651 4.146342 3.530748 1.086864 2.710150 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730908 39 H 3.703451 3.899317 2.122760 3.538925 4.878436 40 H 5.158417 5.039432 3.415549 5.669539 6.460483 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749411 6.231305 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485994 44 H 6.437030 4.441220 4.786205 7.210401 7.006832 45 H 6.334595 6.779713 8.538654 6.892052 4.845440 46 H 4.519080 5.192271 6.137616 4.513425 3.686330 47 H 8.268460 8.647559 10.346986 8.606382 6.854279 48 H 6.995145 7.490005 8.494213 6.867023 6.109788 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606984 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190223 6.804927 4.131258 4.812822 22 C 6.620179 7.215322 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215931 9.074610 25 C 4.521432 4.155536 7.319581 5.120160 4.788859 26 C 9.080989 9.059635 2.503940 10.442280 10.426593 27 C 8.057483 7.472862 2.471646 9.349201 8.840945 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370723 8.632031 3.747968 10.643861 9.987409 30 C 10.402844 9.856783 4.259228 11.716553 11.226901 31 C 11.743544 11.068679 5.686719 13.041343 12.426952 32 H 2.760640 3.813403 4.307388 3.973684 4.777581 33 H 4.116421 4.455206 3.594608 5.440141 5.706279 34 H 2.947666 4.204130 4.614119 4.235900 5.206711 35 H 4.580963 3.791783 4.031489 5.600554 4.956722 36 H 3.415798 2.923456 5.315200 4.191081 3.782415 37 H 4.580923 4.559250 4.307628 5.533352 5.510791 38 H 3.956540 2.865162 4.874893 5.005967 4.173296 39 H 3.341087 1.079724 6.512558 3.859349 2.144684 40 H 2.146781 3.858477 8.625570 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334745 4.694751 7.032616 4.001119 5.209368 43 H 7.531526 8.246988 2.209022 8.875341 9.505986 44 H 5.390822 4.671948 8.060215 5.861214 5.188253 45 H 9.207626 9.455096 2.734138 10.574115 10.798555 46 H 7.291344 6.512916 2.653294 8.536392 7.867840 47 H 11.198414 11.070643 4.643284 12.560334 12.448107 48 H 9.705441 8.710592 4.612886 10.921168 10.029322 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764649 8.792500 0.000000 24 C 7.847685 2.534265 9.728025 0.000000 25 C 2.083976 7.644003 5.216027 8.073979 0.000000 26 C 8.889413 3.026676 11.028798 1.398222 9.189519 27 C 8.047397 3.762483 9.668273 1.398191 7.930245 28 C 9.956605 4.405711 12.120125 2.416767 10.050999 29 C 9.210211 4.942935 10.891601 2.416757 8.909852 30 C 10.106914 5.207368 12.063355 2.792942 9.928123 31 C 11.354500 6.611675 13.326138 4.220454 11.030749 32 H 4.771384 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768906 6.091357 4.608014 3.877967 34 H 2.645235 4.380477 5.192238 5.889998 4.125361 35 H 6.308967 4.833286 5.727489 4.808712 6.486178 36 H 5.978637 5.788417 4.315956 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337352 7.509299 38 H 3.743986 5.581975 5.059076 5.562392 3.225333 39 H 4.678719 7.179789 3.365266 7.308239 4.239170 40 H 4.578295 8.487910 2.155553 9.943333 5.812665 41 H 5.648254 9.350618 2.135559 9.735986 5.304307 42 H 1.077201 6.800834 4.889266 8.190660 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426998 44 H 3.124390 8.493804 5.744417 8.685467 1.076893 45 H 9.011136 2.731419 11.279794 2.155350 9.531855 46 H 7.442498 4.017651 8.758591 2.137561 7.220133 47 H 10.805590 5.067547 13.111048 3.397111 10.958401 48 H 9.558956 5.880373 11.036031 3.397147 9.038980 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678142 4.916102 6.773065 6.146231 6.979755 34 H 6.899063 6.377918 8.126465 7.687839 8.479636 35 H 6.150599 4.565729 7.074615 5.743865 6.905385 36 H 7.639330 6.260872 8.677021 7.486545 8.615070 37 H 6.509514 5.482675 7.585333 6.720841 7.682248 38 H 6.873394 5.226666 7.725612 6.299174 7.480130 39 H 8.690659 6.897237 9.565418 7.963979 9.247133 40 H 11.112745 10.183010 12.338482 11.505102 12.523722 41 H 11.112521 9.370718 12.031880 10.437438 11.729578 42 H 9.166607 8.548664 10.314512 9.767971 10.593219 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803724 8.399868 10.562400 9.268921 10.321142 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294503 3.328522 0.000000 34 H 9.846691 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215755 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980755 2.482551 4.885745 4.825139 1.768737 38 H 8.647613 4.021465 2.527249 3.475705 3.438398 39 H 10.390683 4.256091 4.486577 4.652259 3.442163 40 H 13.875099 4.513952 6.118342 4.702630 6.487309 41 H 12.865172 5.744486 6.555638 6.209517 5.500862 42 H 11.887886 4.687304 3.638435 2.544113 6.700392 43 H 6.623422 5.160312 4.587250 5.141623 5.891208 44 H 11.334440 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867544 6.891157 6.631571 46 H 4.589354 5.530698 4.446715 5.899288 3.688171 47 H 2.664816 8.941156 7.651593 8.952885 8.098494 48 H 2.666825 8.004640 6.646489 8.236711 5.947129 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023022 4.583697 2.405784 0.000000 40 H 5.021515 6.209489 5.975447 4.938088 0.000000 41 H 4.422094 6.188666 4.731798 2.497906 4.283761 42 H 6.214781 6.991686 4.554500 5.339751 4.212577 43 H 6.831471 5.670342 6.556933 8.231799 9.323964 44 H 7.098667 8.263759 3.744279 4.600371 6.581969 45 H 7.972329 6.748479 7.384585 9.197644 11.157179 46 H 5.406804 4.840914 4.341470 5.882853 9.420610 47 H 9.670500 8.509728 8.744767 10.619186 13.242986 48 H 7.709227 7.107645 6.403336 7.938123 11.838678 41 42 43 44 45 41 H 0.000000 42 H 6.130496 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505680 4.152651 9.280185 0.000000 45 H 11.556801 9.167418 2.263998 10.224108 0.000000 46 H 8.351961 8.005146 4.767174 7.662426 4.279379 47 H 13.080868 11.118341 4.706553 11.477655 2.452029 48 H 10.373814 10.204535 6.322583 9.286287 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7327823484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6929463921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000003591 -0.000002167 2 9 0.000000105 -0.000003754 -0.000001464 3 9 0.000000560 -0.000000398 -0.000001812 4 8 -0.000000001 0.000001489 0.000000491 5 7 -0.000000610 -0.000001786 0.000002422 6 7 0.000000459 0.000000180 -0.000001231 7 7 -0.000001136 -0.000000430 0.000003670 8 7 -0.000001515 -0.000002542 0.000004396 9 7 -0.000000019 0.000005636 0.000002161 10 6 0.000000042 -0.000000325 -0.000000380 11 6 0.000000510 -0.000000695 -0.000002066 12 6 -0.000000395 -0.000001842 0.000001167 13 6 0.000000256 -0.000000321 -0.000000828 14 6 0.000000946 0.000000972 -0.000003425 15 6 0.000000103 -0.000000975 -0.000001508 16 6 0.000000062 -0.000002092 -0.000001202 17 6 0.000000200 0.000001274 -0.000000580 18 6 0.000000247 -0.000000691 -0.000000835 19 6 0.000000405 -0.000002101 -0.000001562 20 6 0.000000359 0.000001316 -0.000000859 21 6 -0.000001138 -0.000003064 0.000003496 22 6 0.000000209 -0.000002262 -0.000001360 23 6 0.000000191 -0.000000373 -0.000001801 24 6 0.000000128 0.000000697 -0.000000201 25 6 -0.000001079 -0.000000568 0.000005186 26 6 -0.000000020 0.000000043 -0.000000125 27 6 0.000000178 0.000002676 0.000000260 28 6 0.000000045 0.000001312 0.000000495 29 6 -0.000000002 0.000003909 0.000000908 30 6 0.000000006 0.000003262 0.000001023 31 6 -0.000000359 0.000004315 0.000001756 32 1 0.000000574 -0.000001975 -0.000002845 33 1 -0.000000567 -0.000001667 0.000001670 34 1 -0.000000410 -0.000003430 0.000000544 35 1 0.000000888 0.000002316 -0.000002770 36 1 0.000001055 0.000001338 -0.000003686 37 1 0.000001262 0.000000758 -0.000004745 38 1 -0.000000406 0.000001455 0.000001779 39 1 0.000000190 0.000002603 -0.000000043 40 1 0.000000230 -0.000003438 -0.000002153 41 1 0.000000409 0.000002608 -0.000000755 42 1 -0.000001025 -0.000004569 0.000002688 43 1 0.000000036 -0.000003425 -0.000001197 44 1 -0.000001462 0.000000291 0.000005958 45 1 0.000000034 -0.000001421 -0.000000561 46 1 0.000000193 0.000003132 0.000000187 47 1 -0.000000107 0.000000787 0.000000580 48 1 0.000000060 0.000005366 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000057 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -8.19D-12 DEPred=-2.25D-11 R= 3.64D-01 Trust test= 3.64D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.61039034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43193 0.56807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 -0.00000 -0.00000 2.49559 R13 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3.13990 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 -0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.585487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597311 2.605475 2 9 0 -3.552196 -0.914098 1.745980 3 9 0 -6.931268 -0.946170 -1.482601 4 8 0 -0.781812 0.289184 -1.229419 5 7 0 -2.155338 1.985557 0.792044 6 7 0 1.555549 -1.055261 0.244778 7 7 0 -1.943823 2.720322 -0.320325 8 7 0 -3.759626 3.467970 0.783487 9 7 0 8.629809 0.828541 -1.738327 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868842 -1.561527 0.269906 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773303 -2.487940 -0.938985 15 6 0 0.484341 -1.383566 0.891250 16 6 0 -3.928509 -0.752156 0.455803 17 6 0 -3.410409 -0.241538 -1.794937 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941265 0.156304 20 6 0 -4.740096 -0.422354 -2.148883 21 6 0 -3.247949 2.435161 1.424838 22 6 0 2.385733 -1.203353 2.393208 23 6 0 -5.644070 -0.769091 -1.162314 24 6 0 3.940035 -0.573321 0.493287 25 6 0 -2.930791 3.596652 -0.276134 26 6 0 5.115885 -0.571064 1.249856 27 6 0 4.003002 -0.208023 -0.854872 28 6 0 6.321954 -0.210243 0.681428 29 6 0 5.204979 0.153624 -1.433415 30 6 0 6.373614 0.155421 -0.667381 31 6 0 7.618531 0.527012 -1.258900 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309795 1.097457 1.110602 34 1 0 -1.677510 0.381425 1.984442 35 1 0 -0.088051 -2.064626 -1.668717 36 1 0 -1.750473 -2.615715 -1.401894 37 1 0 -0.402006 -3.464946 -0.634808 38 1 0 -1.000100 1.231876 -1.316828 39 1 0 -2.680048 0.024188 -2.544446 40 1 0 -5.973702 -1.208773 0.922016 41 1 0 -5.077578 -0.298331 -3.166830 42 1 0 -3.619633 1.987733 2.331492 43 1 0 3.059520 -1.180693 3.232074 44 1 0 -3.048007 4.353605 -1.033090 45 1 0 5.093733 -0.861393 2.290931 46 1 0 3.092496 -0.211902 -1.435500 47 1 0 7.227137 -0.212458 1.271166 48 1 0 5.247055 0.436291 -2.475382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946619 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828743 7 N 5.862477 4.479452 6.298306 2.843793 1.349808 8 N 7.011566 4.491319 5.888896 4.798317 2.184344 9 N 9.333278 12.789779 15.664039 9.440790 11.138262 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550777 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235076 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038296 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055694 5.099752 6.617454 25 C 6.978943 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455204 7.721178 27 C 4.959419 8.021471 10.977120 4.825137 6.741609 28 C 6.071266 9.956281 13.448885 7.373212 8.757754 29 C 6.274980 9.377458 12.186077 5.991800 7.904614 30 C 6.752638 10.270827 13.375275 7.178712 8.844340 31 C 8.176439 11.657240 14.625900 8.403761 10.092683 32 H 2.792565 2.406216 6.044672 3.293906 4.038596 33 H 3.253341 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006346 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819857 5.900684 38 H 5.137415 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645761 2.961080 5.841405 4.859875 2.124632 43 H 2.445002 6.781913 11.049842 6.068055 6.570665 44 H 7.934101 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663247 12.603467 6.945411 7.931004 46 H 4.880082 7.400461 10.050732 3.912010 6.109873 47 H 6.772712 10.812575 14.442369 8.405227 9.648403 48 H 7.094059 9.852424 12.296680 6.158027 8.238429 6 7 8 9 10 6 N 0.000000 7 N 5.178801 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834725 12.916046 0.000000 10 C 3.194214 2.957285 4.400518 10.307660 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547416 2.418461 3.593634 10.365647 1.543370 13 C 4.628598 3.288606 4.147157 11.729991 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236197 12.846173 2.558862 17 C 5.429855 3.619112 4.531079 12.087810 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964594 4.700316 14.132044 3.846636 20 C 6.765007 4.586849 4.969380 13.434570 3.828263 21 C 6.053857 2.197193 1.319030 12.396289 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791895 8.700634 5.379526 5.486832 25 C 6.483741 1.320611 1.351415 11.976975 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650239 8.743887 4.823101 5.550245 28 C 4.860384 8.826936 10.732098 3.501497 7.862268 29 C 4.194768 7.676737 9.811407 3.503990 6.839529 30 C 5.050895 8.710851 10.759208 2.586587 7.899107 31 C 6.443942 9.855463 11.928245 1.159075 9.216254 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977139 2.711326 4.198532 9.386439 2.147920 34 H 3.942483 3.294437 3.912066 10.968124 2.193712 35 H 2.716928 5.306391 7.078375 9.185660 2.804509 36 H 4.009529 5.447979 6.769329 10.941954 2.747256 37 H 3.226805 6.382292 7.832656 10.061087 3.485010 38 H 3.768415 2.024624 4.126309 9.647564 1.926691 39 H 5.185100 3.571818 4.909202 11.367044 2.702149 40 H 7.561207 5.763778 5.176220 14.983012 4.705574 41 H 7.497358 5.199546 5.614893 13.827615 4.698394 42 H 6.355839 3.221359 2.146397 12.959783 3.911457 43 H 3.346880 7.271238 8.608508 7.731108 5.745602 44 H 7.216752 2.096394 2.142592 12.218627 4.891956 45 H 4.091831 8.317123 9.969842 5.620910 7.052488 46 H 2.428332 5.933470 8.088074 5.642346 4.775033 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846642 10.046472 3.484270 7.171966 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501151 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774634 6.983540 5.293221 4.100222 28 C 7.328224 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042573 8.246560 6.554555 5.481920 30 C 7.501973 7.943376 9.359981 7.624930 6.283419 31 C 8.873260 9.269098 10.655305 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669545 6.460482 41 H 5.578554 5.723179 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749424 6.231313 5.502959 43 H 4.934725 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779734 8.538661 6.892034 4.845438 46 H 4.519082 5.192214 6.137594 4.513455 3.686331 47 H 8.268458 8.647566 10.346989 8.606372 6.854278 48 H 6.995146 7.489954 8.494193 6.867048 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190234 6.804916 4.131265 4.812835 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319577 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057470 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370709 8.632020 3.747967 10.643849 9.987401 30 C 10.402835 9.856778 4.259227 11.716546 11.226897 31 C 11.743535 11.068673 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206713 35 H 4.580969 3.791787 4.031488 5.600561 4.956727 36 H 3.415806 2.923454 5.315200 4.191089 3.782416 37 H 4.580926 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032603 4.001134 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060212 5.861205 5.188250 45 H 9.207632 9.455103 2.734137 10.574120 10.798560 46 H 7.291325 6.512899 2.653293 8.536375 7.867827 47 H 11.198417 11.070647 4.643284 12.560336 12.448111 48 H 9.705422 8.710576 4.612886 10.921152 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847667 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216025 8.073967 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189532 27 C 8.047347 3.762481 9.668264 1.398191 7.930195 28 C 9.956599 4.405712 12.120125 2.416767 10.051003 29 C 9.210159 4.942933 10.891592 2.416757 8.909798 30 C 10.106883 5.207367 12.063350 2.792942 9.928097 31 C 11.354465 6.611674 13.326132 4.220453 11.030717 32 H 4.771386 4.225302 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607997 3.877968 34 H 2.645235 4.380474 5.192240 5.889983 4.125361 35 H 6.308972 4.833283 5.727496 4.808713 6.486180 36 H 5.978645 5.788416 4.315961 6.336005 6.422927 37 H 6.866790 4.696293 5.918204 5.337360 7.509299 38 H 3.743989 5.581986 5.059071 5.562391 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239176 40 H 4.578299 8.487908 2.155553 9.943329 5.812658 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190639 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493811 5.744410 8.685457 1.076893 45 H 9.011162 2.731422 11.279798 2.155349 9.531893 46 H 7.442428 4.017648 8.758578 2.137561 7.220056 47 H 10.805598 5.067549 13.111051 3.397111 10.958420 48 H 9.558885 5.880370 11.036018 3.397147 9.038901 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678148 4.916054 6.773062 6.146184 6.979729 34 H 6.899063 6.377881 8.126459 7.687802 8.479613 35 H 6.150589 4.565746 7.074608 5.743881 6.905389 36 H 7.639323 6.260886 8.677016 7.486558 8.615074 37 H 6.509504 5.482707 7.585328 6.720871 7.682262 38 H 6.873408 5.226638 7.725620 6.299145 7.480120 39 H 8.690663 6.897227 9.565420 7.963969 9.247129 40 H 11.112745 10.182999 12.338481 11.505091 12.523715 41 H 11.112524 9.370712 12.031882 10.437431 11.729575 42 H 9.166605 8.548615 10.314502 9.767920 10.593186 43 H 2.920527 4.305737 4.253357 5.305676 5.289062 44 H 9.803741 8.399818 10.562407 9.268866 10.321116 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294474 3.328525 0.000000 34 H 9.846666 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883087 2.508916 4.709123 4.522769 1.771593 37 H 8.980770 2.482550 4.885743 4.825137 1.768737 38 H 8.647600 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652260 3.442164 40 H 13.875091 4.513952 6.118342 4.702632 6.487316 41 H 12.865168 5.744481 6.555639 6.209519 5.500865 42 H 11.887848 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891204 44 H 11.334409 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867571 6.891173 6.631551 46 H 4.589354 5.530701 4.446644 5.899237 3.688205 47 H 2.664816 8.941155 7.651602 8.952888 8.098482 48 H 2.666825 8.004643 6.646427 8.236664 5.947154 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023016 4.583694 2.405781 0.000000 40 H 5.021524 6.209494 5.975442 4.938088 0.000000 41 H 4.422092 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991693 4.554504 5.339766 4.212591 43 H 6.831470 5.670340 6.556944 8.231802 9.323962 44 H 7.098664 8.263757 3.744278 4.600374 6.581959 45 H 7.972313 6.748451 7.384613 9.197652 11.157183 46 H 5.406829 4.840965 4.341420 5.882836 9.420594 47 H 9.670490 8.509715 8.744784 10.619191 13.242988 48 H 7.709248 7.107689 6.403292 7.938107 11.838663 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505680 4.152652 9.280192 0.000000 45 H 11.556806 9.167437 2.264007 10.224151 0.000000 46 H 8.351951 8.005079 4.767168 7.662348 4.279379 47 H 13.080872 11.118343 4.706557 11.477679 2.452030 48 H 10.373804 10.204467 6.322578 9.286205 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332012236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933652693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003391 -0.000001977 2 9 0.000000105 -0.000003718 -0.000001528 3 9 0.000000438 -0.000000405 -0.000001894 4 8 -0.000000015 0.000001427 0.000000476 5 7 -0.000000947 -0.000001884 0.000002834 6 7 0.000000272 0.000000205 -0.000001183 7 7 -0.000000895 -0.000000259 0.000003746 8 7 -0.000001363 -0.000002535 0.000004720 9 7 -0.000000194 0.000005512 0.000002217 10 6 0.000000030 -0.000000370 -0.000000244 11 6 0.000000456 -0.000000694 -0.000002135 12 6 -0.000000443 -0.000001964 0.000001138 13 6 0.000000133 -0.000000401 -0.000000650 14 6 0.000000951 0.000001048 -0.000003416 15 6 0.000000426 -0.000001063 -0.000001776 16 6 0.000000163 -0.000002049 -0.000001326 17 6 0.000000256 0.000001300 -0.000000514 18 6 0.000000142 -0.000000560 -0.000000943 19 6 0.000000310 -0.000002099 -0.000001728 20 6 0.000000301 0.000001314 -0.000000941 21 6 -0.000001030 -0.000003164 0.000003204 22 6 0.000000117 -0.000002529 -0.000001213 23 6 0.000000376 -0.000000409 -0.000001409 24 6 0.000000158 0.000000728 -0.000000242 25 6 -0.000001329 -0.000000621 0.000004871 26 6 0.000000060 0.000000084 -0.000000102 27 6 0.000000107 0.000002628 0.000000246 28 6 -0.000000043 0.000001315 0.000000507 29 6 0.000000079 0.000003872 0.000000899 30 6 -0.000000022 0.000003220 0.000001019 31 6 -0.000000071 0.000004511 0.000001663 32 1 0.000000579 -0.000001982 -0.000002805 33 1 -0.000000547 -0.000001669 0.000001662 34 1 -0.000000369 -0.000003372 0.000000496 35 1 0.000000867 0.000002303 -0.000002746 36 1 0.000001044 0.000001338 -0.000003693 37 1 0.000001267 0.000000742 -0.000004749 38 1 -0.000000343 0.000001509 0.000001776 39 1 0.000000224 0.000002617 -0.000000105 40 1 0.000000315 -0.000003433 -0.000002167 41 1 0.000000387 0.000002628 -0.000000804 42 1 -0.000000968 -0.000004546 0.000002521 43 1 0.000000059 -0.000003443 -0.000001186 44 1 -0.000001494 0.000000374 0.000005934 45 1 0.000000031 -0.000001381 -0.000000531 46 1 0.000000178 0.000003112 0.000000174 47 1 -0.000000095 0.000000811 0.000000602 48 1 0.000000055 0.000005343 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.87D-11 DEPred=-2.59D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.85725062D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 -0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00000 0.00000 -0.79135 D7 1.33324 -0.00000 0.00000 0.00000 0.00000 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00000 -0.00000 -1.01678 D11 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.305856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597301 2.605473 2 9 0 -3.552198 -0.914113 1.745975 3 9 0 -6.931265 -0.946172 -1.482610 4 8 0 -0.781813 0.289196 -1.229412 5 7 0 -2.155348 1.985556 0.792056 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943828 2.720330 -0.320306 8 7 0 -3.759642 3.467962 0.783499 9 7 0 8.629820 0.828514 -1.738334 10 6 0 -1.498922 -0.196712 -0.124164 11 6 0 -0.868841 -1.561522 0.269902 12 6 0 -1.356878 0.807934 1.038806 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487930 -0.938992 15 6 0 0.484343 -1.383561 0.891247 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410409 -0.241527 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941274 0.156297 20 6 0 -4.740094 -0.422345 -2.148885 21 6 0 -3.247964 2.435151 1.424846 22 6 0 2.385733 -1.203344 2.393206 23 6 0 -5.644069 -0.769092 -1.162320 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276116 26 6 0 5.115882 -0.571030 1.249862 27 6 0 4.003014 -0.208062 -0.854885 28 6 0 6.321953 -0.210216 0.681434 29 6 0 5.204993 0.153578 -1.433429 30 6 0 6.373621 0.155408 -0.667386 31 6 0 7.618540 0.526991 -1.258906 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309803 1.097460 1.110614 34 1 0 -1.677518 0.381419 1.984447 35 1 0 -0.088050 -2.064611 -1.668723 36 1 0 -1.750470 -2.615705 -1.401900 37 1 0 -0.402000 -3.464936 -0.634821 38 1 0 -1.000100 1.231889 -1.316815 39 1 0 -2.680047 0.024207 -2.544443 40 1 0 -5.973701 -1.208790 0.922007 41 1 0 -5.077576 -0.298315 -3.166832 42 1 0 -3.619652 1.987714 2.331494 43 1 0 3.059520 -1.180686 3.232072 44 1 0 -3.048015 4.353612 -1.033067 45 1 0 5.093725 -0.861325 2.290947 46 1 0 3.092512 -0.211965 -1.435521 47 1 0 7.227131 -0.212405 1.271180 48 1 0 5.247074 0.436214 -2.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946611 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073119 4.828752 7 N 5.862467 4.479458 6.298311 2.843794 1.349808 8 N 7.011559 4.491322 5.888890 4.798315 2.184344 9 N 9.333278 12.789789 15.664044 9.440800 11.138288 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550769 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235079 9.913315 4.311659 5.633651 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378350 5.783887 4.210951 1.340287 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603879 11.055696 5.099755 6.617466 25 C 6.978934 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455200 7.721173 27 C 4.959420 8.021484 10.977127 4.825153 6.741646 28 C 6.071266 9.956283 13.448885 7.373211 8.757755 29 C 6.274981 9.377471 12.186084 5.991816 7.904653 30 C 6.752638 10.270836 13.375279 7.178719 8.844361 31 C 8.176440 11.657249 14.625904 8.403769 10.092707 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253331 3.868233 7.398987 2.520279 2.072735 34 H 3.180014 2.291222 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936508 2.492932 5.170397 36 H 4.823353 4.006340 5.443757 3.067002 5.113607 37 H 3.908479 4.700918 7.049413 3.819857 5.900684 38 H 5.137405 4.527605 6.320614 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645757 2.961078 5.841392 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068051 6.570664 44 H 7.934092 5.977140 6.585548 4.657650 3.120195 45 H 4.433385 8.663241 12.603465 6.945400 7.930981 46 H 4.880084 7.400480 10.050741 3.912038 6.109929 47 H 6.772712 10.812574 14.442367 8.405222 9.648394 48 H 7.094060 9.852441 12.296690 6.158050 8.238483 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834750 12.916078 0.000000 10 C 3.194218 2.957287 4.400516 10.307669 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365667 1.543369 13 C 4.628601 3.288610 4.147154 11.729999 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074249 4.236196 12.846182 2.558862 17 C 5.429856 3.619115 4.531071 12.087816 2.539147 18 C 1.374995 6.038774 7.785632 6.845786 4.380060 19 C 6.819454 4.964600 4.700314 14.132051 3.846636 20 C 6.765009 4.586852 4.969371 13.434575 3.828263 21 C 6.053866 2.197193 1.319030 12.396320 3.519273 22 C 2.308005 6.442319 7.885296 7.758008 4.737194 23 C 7.341412 5.155272 5.028906 14.374562 4.311337 24 C 2.445363 6.791904 8.700648 5.379527 5.486836 25 C 6.483747 1.320611 1.351415 11.977004 4.057462 26 C 3.731037 7.945942 9.762473 4.820352 6.766366 27 C 2.813728 6.650277 8.743928 4.823101 5.550260 28 C 4.860386 8.826932 10.732100 3.501497 7.862268 29 C 4.194768 7.676777 9.811452 3.503990 6.839544 30 C 5.050895 8.710870 10.759233 2.586587 7.899115 31 C 6.443942 9.855485 11.928275 1.159075 9.216263 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977150 2.711324 4.198532 9.386463 2.147921 34 H 3.942492 3.294437 3.912067 10.968145 2.193712 35 H 2.716927 5.306392 7.078371 9.185655 2.804509 36 H 4.009528 5.447982 6.769324 10.941949 2.747256 37 H 3.226800 6.382293 7.832654 10.061074 3.485010 38 H 3.768416 2.024625 4.126307 9.647577 1.926692 39 H 5.185101 3.571818 4.909193 11.367049 2.702150 40 H 7.561208 5.763784 5.176221 14.983019 4.705574 41 H 7.497359 5.199548 5.614883 13.827619 4.698394 42 H 6.355849 3.221359 2.146397 12.959815 3.911453 43 H 3.346880 7.271232 8.608508 7.731110 5.745601 44 H 7.216758 2.096394 2.142592 12.218656 4.891957 45 H 4.091834 8.317094 9.969816 5.620910 7.052480 46 H 2.428330 5.933531 8.088135 5.642346 4.775056 47 H 5.825009 9.759112 11.597074 3.479687 8.836925 48 H 4.821949 7.846700 10.046535 3.484271 7.171986 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501162 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621383 8.269686 6.568718 4.715927 27 C 5.179958 5.774665 6.983551 5.293208 4.100221 28 C 7.328226 7.754275 9.364840 7.626033 5.958057 29 C 6.537152 7.042604 8.246572 6.554542 5.481920 30 C 7.501974 7.943393 9.359987 7.624925 6.283419 31 C 8.873261 9.269117 10.655313 8.922728 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730910 39 H 3.703451 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669541 6.460482 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941073 2.860607 3.749415 6.231307 5.502961 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334594 6.779717 8.538655 6.892048 4.845440 46 H 4.519081 5.192260 6.137612 4.513431 3.686330 47 H 8.268460 8.647561 10.346987 8.606380 6.854279 48 H 6.995146 7.489995 8.494209 6.867028 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190226 6.804924 4.131260 4.812826 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705525 1.466535 9.215930 9.074611 25 C 4.521431 4.155536 7.319580 5.120158 4.788859 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472861 2.471646 9.349200 8.840944 28 C 10.267258 10.042522 3.769099 11.619246 11.420359 29 C 9.370721 8.632030 3.747967 10.643859 9.987408 30 C 10.402842 9.856783 4.259228 11.716552 11.226901 31 C 11.743542 11.068679 5.686719 13.041341 12.426952 32 H 2.760640 3.813402 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947666 4.204130 4.614116 4.235901 5.206712 35 H 4.580965 3.791785 4.031488 5.600556 4.956724 36 H 3.415800 2.923456 5.315200 4.191083 3.782416 37 H 4.580923 4.559249 4.307628 5.533353 5.510791 38 H 3.956539 2.865160 4.874895 5.005965 4.173295 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694755 7.032613 4.001124 5.209374 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390819 4.671946 8.060215 5.861211 5.188251 45 H 9.207627 9.455098 2.734137 10.574116 10.798556 46 H 7.291341 6.512913 2.653294 8.536389 7.867838 47 H 11.198415 11.070645 4.643284 12.560334 12.448109 48 H 9.705437 8.710590 4.612886 10.921165 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764652 8.792500 0.000000 24 C 7.847681 2.534264 9.728024 0.000000 25 C 2.083977 7.644004 5.216026 8.073977 0.000000 26 C 8.889414 3.026676 11.028799 1.398222 9.189522 27 C 8.047387 3.762483 9.668271 1.398191 7.930235 28 C 9.956603 4.405711 12.120125 2.416767 10.051001 29 C 9.210201 4.942934 10.891600 2.416757 8.909842 30 C 10.106907 5.207368 12.063355 2.792942 9.928119 31 C 11.354493 6.611675 13.326137 4.220454 11.030743 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768906 6.091357 4.608010 3.877967 34 H 2.645235 4.380476 5.192239 5.889994 4.125361 35 H 6.308968 4.833285 5.727491 4.808712 6.486179 36 H 5.978640 5.788417 4.315958 6.336004 6.422927 37 H 6.866787 4.696296 5.918202 5.337354 7.509299 38 H 3.743987 5.581978 5.059075 5.562393 3.225333 39 H 4.678722 7.179790 3.365266 7.308239 4.239171 40 H 4.578296 8.487909 2.155553 9.943333 5.812663 41 H 5.648258 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800832 4.889271 8.190655 3.140515 43 H 7.491642 1.076197 9.758717 2.940266 8.426999 44 H 3.124390 8.493806 5.744414 8.685466 1.076893 45 H 9.011141 2.731419 11.279795 2.155350 9.531863 46 H 7.442484 4.017651 8.758589 2.137561 7.220118 47 H 10.805591 5.067547 13.111049 3.397111 10.958405 48 H 9.558942 5.880372 11.036029 3.397147 9.038965 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678143 4.916092 6.773064 6.146222 6.979750 34 H 6.899062 6.377910 8.126463 7.687831 8.479631 35 H 6.150597 4.565732 7.074613 5.743869 6.905386 36 H 7.639329 6.260875 8.677020 7.486547 8.615071 37 H 6.509512 5.482682 7.585332 6.720847 7.682251 38 H 6.873398 5.226661 7.725615 6.299169 7.480130 39 H 8.690660 6.897236 9.565419 7.963978 9.247133 40 H 11.112745 10.183008 12.338482 11.505100 12.523721 41 H 11.112522 9.370718 12.031881 10.437438 11.729578 42 H 9.166606 8.548654 10.314509 9.767961 10.593212 43 H 2.920524 4.305740 4.253356 5.305678 5.289063 44 H 9.803729 8.399859 10.562402 9.268911 10.321137 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294497 3.328523 0.000000 34 H 9.846685 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674946 0.000000 36 H 9.883083 2.508916 4.709124 4.522768 1.771593 37 H 8.980758 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527250 3.475705 3.438399 39 H 10.390682 4.256090 4.486577 4.652259 3.442164 40 H 13.875098 4.513952 6.118342 4.702631 6.487311 41 H 12.865172 5.744484 6.555638 6.209517 5.500863 42 H 11.887877 4.687306 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587251 5.141621 5.891207 44 H 11.334435 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867549 6.891160 6.631566 46 H 4.589354 5.530699 4.446701 5.899278 3.688178 47 H 2.664816 8.941156 7.651595 8.952885 8.098492 48 H 2.666825 8.004641 6.646476 8.236701 5.947134 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023021 4.583697 2.405783 0.000000 40 H 5.021517 6.209490 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497905 4.283761 42 H 6.214784 6.991688 4.554501 5.339755 4.212582 43 H 6.831471 5.670342 6.556936 8.231800 9.323963 44 H 7.098665 8.263758 3.744279 4.600371 6.581966 45 H 7.972326 6.748473 7.384592 9.197646 11.157179 46 H 5.406809 4.840925 4.341461 5.882850 9.420607 47 H 9.670498 8.509726 8.744772 10.619188 13.242986 48 H 7.709231 7.107654 6.403328 7.938121 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505679 4.152652 9.280187 0.000000 45 H 11.556802 9.167421 2.264000 10.224117 0.000000 46 H 8.351960 8.005132 4.767173 7.662411 4.279379 47 H 13.080869 11.118340 4.706554 11.477661 2.452029 48 H 10.373813 10.204521 6.322582 9.286272 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328474077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930114522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003481 -0.000002113 2 9 0.000000109 -0.000003742 -0.000001449 3 9 0.000000509 -0.000000402 -0.000001840 4 8 -0.000000002 0.000001469 0.000000489 5 7 -0.000000645 -0.000001860 0.000002493 6 7 0.000000421 0.000000199 -0.000001177 7 7 -0.000001120 -0.000000311 0.000003762 8 7 -0.000001433 -0.000002418 0.000004447 9 7 -0.000000065 0.000005590 0.000002167 10 6 0.000000046 -0.000000343 -0.000000341 11 6 0.000000530 -0.000000685 -0.000002101 12 6 -0.000000406 -0.000001883 0.000001172 13 6 0.000000216 -0.000000341 -0.000000824 14 6 0.000000948 0.000001004 -0.000003422 15 6 0.000000194 -0.000001053 -0.000001595 16 6 0.000000147 -0.000002069 -0.000001232 17 6 0.000000200 0.000001282 -0.000000562 18 6 0.000000251 -0.000000614 -0.000000840 19 6 0.000000320 -0.000002113 -0.000001613 20 6 0.000000370 0.000001318 -0.000000880 21 6 -0.000001103 -0.000003111 0.000003377 22 6 0.000000203 -0.000002381 -0.000001384 23 6 0.000000260 -0.000000372 -0.000001720 24 6 0.000000083 0.000000700 -0.000000225 25 6 -0.000001191 -0.000000655 0.000005066 26 6 -0.000000004 0.000000059 -0.000000137 27 6 0.000000160 0.000002657 0.000000281 28 6 0.000000011 0.000001311 0.000000488 29 6 0.000000019 0.000003890 0.000000918 30 6 -0.000000007 0.000003241 0.000001022 31 6 -0.000000262 0.000004397 0.000001739 32 1 0.000000567 -0.000001978 -0.000002821 33 1 -0.000000556 -0.000001674 0.000001670 34 1 -0.000000402 -0.000003419 0.000000542 35 1 0.000000880 0.000002315 -0.000002760 36 1 0.000001044 0.000001337 -0.000003692 37 1 0.000001266 0.000000750 -0.000004746 38 1 -0.000000384 0.000001456 0.000001789 39 1 0.000000191 0.000002600 -0.000000050 40 1 0.000000251 -0.000003441 -0.000002141 41 1 0.000000403 0.000002612 -0.000000754 42 1 -0.000001028 -0.000004590 0.000002673 43 1 0.000000041 -0.000003432 -0.000001196 44 1 -0.000001479 0.000000308 0.000005974 45 1 0.000000035 -0.000001414 -0.000000542 46 1 0.000000190 0.000003131 0.000000183 47 1 -0.000000103 0.000000792 0.000000586 48 1 0.000000059 0.000005364 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.23D-11 DEPred=-4.31D-12 R= 9.82D+00 Trust test= 9.82D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.26503026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.644449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597322 2.605477 2 9 0 -3.552195 -0.914086 1.745984 3 9 0 -6.931271 -0.946168 -1.482593 4 8 0 -0.781812 0.289172 -1.229426 5 7 0 -2.155330 1.985559 0.792032 6 7 0 1.555547 -1.055264 0.244780 7 7 0 -1.943820 2.720315 -0.320342 8 7 0 -3.759612 3.467977 0.783476 9 7 0 8.629800 0.828567 -1.738320 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561531 0.269908 12 6 0 -1.356865 0.807935 1.038789 13 6 0 -2.968062 -0.400397 -0.484619 14 6 0 -0.773306 -2.487950 -0.938979 15 6 0 0.484339 -1.383571 0.891253 16 6 0 -3.928509 -0.752150 0.455807 17 6 0 -3.410410 -0.241548 -1.794937 18 6 0 2.646540 -0.947033 1.074618 19 6 0 -5.262377 -0.941256 0.156310 20 6 0 -4.740098 -0.422363 -2.148880 21 6 0 -3.247934 2.435171 1.424832 22 6 0 2.385732 -1.203360 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930783 3.596649 -0.276151 26 6 0 5.115888 -0.571095 1.249850 27 6 0 4.002992 -0.207988 -0.854860 28 6 0 6.321955 -0.210268 0.681423 29 6 0 5.204968 0.153667 -1.433402 30 6 0 6.373608 0.155433 -0.667377 31 6 0 7.618523 0.527031 -1.258895 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309788 1.097455 1.110590 34 1 0 -1.677502 0.381430 1.984436 35 1 0 -0.088051 -2.064641 -1.668711 36 1 0 -1.750475 -2.615724 -1.401888 37 1 0 -0.402012 -3.464955 -0.634797 38 1 0 -1.000101 1.231864 -1.316841 39 1 0 -2.680049 0.024171 -2.544449 40 1 0 -5.973703 -1.208758 0.922024 41 1 0 -5.077580 -0.298346 -3.166828 42 1 0 -3.619613 1.987751 2.331491 43 1 0 3.059519 -1.180700 3.232076 44 1 0 -3.048002 4.353596 -1.033112 45 1 0 5.093741 -0.861455 2.290917 46 1 0 3.092481 -0.211844 -1.435481 47 1 0 7.227143 -0.212507 1.271154 48 1 0 5.247037 0.436362 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946628 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828736 7 N 5.862487 4.479447 6.298300 2.843791 1.349808 8 N 7.011573 4.491316 5.888901 4.798320 2.184344 9 N 9.333277 12.789770 15.664035 9.440782 11.138238 10 C 3.794066 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550785 2.878360 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235073 9.913313 4.311660 5.633640 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378348 5.783903 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038300 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603869 11.055693 5.099750 6.617443 25 C 6.978952 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455209 7.721184 27 C 4.959418 8.021459 10.977115 4.825123 6.741575 28 C 6.071266 9.956279 13.448885 7.373214 8.757754 29 C 6.274978 9.377445 12.186071 5.991785 7.904579 30 C 6.752637 10.270820 13.375272 7.178706 8.844321 31 C 8.176438 11.657231 14.625896 8.403753 10.092661 32 H 2.792565 2.406218 6.044670 3.293906 4.038596 33 H 3.253352 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433109 3.337617 2.055085 35 H 4.377385 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006353 5.443764 3.066997 5.113609 37 H 3.908465 4.700926 7.049416 3.819857 5.900684 38 H 5.137426 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925845 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645765 2.961085 5.841420 4.859879 2.124633 43 H 2.445002 6.781911 11.049841 6.068059 6.570666 44 H 7.934111 5.977128 6.585538 4.657650 3.120195 45 H 4.433386 8.663252 12.603470 6.945421 7.931026 46 H 4.880080 7.400445 10.050724 3.911984 6.109821 47 H 6.772713 10.812576 14.442370 8.405233 9.648412 48 H 7.094058 9.852408 12.296673 6.158006 8.238380 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834704 12.916017 0.000000 10 C 3.194211 2.957283 4.400519 10.307651 0.000000 11 C 2.476814 4.454006 5.823766 9.998490 1.554026 12 C 3.547408 2.418460 3.593634 10.365628 1.543370 13 C 4.628596 3.288602 4.147160 11.729984 1.526363 14 C 2.979501 5.373903 6.881711 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846166 2.558862 17 C 5.429853 3.619109 4.531086 12.087805 2.539147 18 C 1.374995 6.038771 7.785619 6.845785 4.380057 19 C 6.819451 4.964587 4.700317 14.132037 3.846636 20 C 6.765007 4.586845 4.969388 13.434566 3.828263 21 C 6.053849 2.197193 1.319030 12.396261 3.519278 22 C 2.308005 6.442329 7.885296 7.758006 4.737197 23 C 7.341410 5.155262 5.028917 14.374551 4.311337 24 C 2.445362 6.791889 8.700622 5.379526 5.486828 25 C 6.483735 1.320611 1.351415 11.976949 4.057462 26 C 3.731034 7.945964 9.762485 4.820352 6.766370 27 C 2.813730 6.650205 8.743849 4.823101 5.550231 28 C 4.860383 8.826941 10.732097 3.501497 7.862267 29 C 4.194768 7.676701 9.811366 3.503990 6.839515 30 C 5.050894 8.710835 10.759186 2.586587 7.899100 31 C 6.443941 9.855443 11.928219 1.159075 9.216245 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977129 2.711328 4.198532 9.386417 2.147920 34 H 3.942474 3.294436 3.912066 10.968105 2.193712 35 H 2.716929 5.306390 7.078379 9.185664 2.804510 36 H 4.009530 5.447975 6.769333 10.941958 2.747256 37 H 3.226810 6.382290 7.832658 10.061099 3.485011 38 H 3.768415 2.024623 4.126310 9.647554 1.926691 39 H 5.185099 3.571817 4.909210 11.367039 2.702149 40 H 7.561205 5.763771 5.176220 14.983005 4.705574 41 H 7.497357 5.199543 5.614903 13.827612 4.698394 42 H 6.355831 3.221359 2.146397 12.959753 3.911462 43 H 3.346880 7.271244 8.608507 7.731107 5.745604 44 H 7.216747 2.096394 2.142592 12.218601 4.891955 45 H 4.091828 8.317152 9.969866 5.620910 7.052496 46 H 2.428334 5.933415 8.088019 5.642346 4.775011 47 H 5.825006 9.759143 11.597094 3.479686 8.836931 48 H 4.821952 7.846590 10.046415 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063836 1.389456 3.861830 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371321 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501141 6.979109 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568706 4.715925 27 C 5.179959 5.774606 6.983530 5.293234 4.100222 28 C 7.328223 7.754271 9.364839 7.626025 5.958056 29 C 6.537152 7.042545 8.246550 6.554567 5.481920 30 C 7.501972 7.943360 9.359975 7.624934 6.283418 31 C 8.873259 9.269080 10.655299 8.922737 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941079 2.860608 3.749433 6.231319 5.502956 43 H 4.934725 5.316918 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334588 6.779750 8.538667 6.892021 4.845436 46 H 4.519083 5.192171 6.137579 4.513478 3.686331 47 H 8.268457 8.647571 10.346992 8.606364 6.854277 48 H 6.995147 7.489916 8.494178 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190243 6.804909 4.131270 4.812845 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215924 9.074608 25 C 4.521424 4.155540 7.319574 5.120150 4.788862 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057460 7.472845 2.471646 9.349182 8.840931 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370699 8.632012 3.747967 10.643840 9.987394 30 C 10.402829 9.856774 4.259227 11.716541 11.226894 31 C 11.743528 11.068668 5.686718 13.041328 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594593 5.440141 5.706281 34 H 2.947667 4.204133 4.614101 4.235903 5.206715 35 H 4.580974 3.791790 4.031487 5.600566 4.956731 36 H 3.415812 2.923454 5.315200 4.191095 3.782416 37 H 4.580929 4.559248 4.307633 5.533358 5.510790 38 H 3.956533 2.865154 4.874901 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334767 4.694779 7.032593 4.001146 5.209402 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060211 5.861198 5.188248 45 H 9.207637 9.455109 2.734136 10.574124 10.798564 46 H 7.291310 6.512886 2.653293 8.536363 7.867817 47 H 11.198419 11.070651 4.643283 12.560337 12.448114 48 H 9.705408 8.710565 4.612886 10.921140 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847653 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216023 8.073958 0.000000 26 C 8.889419 3.026679 11.028801 1.398222 9.189542 27 C 8.047311 3.762479 9.668258 1.398191 7.930158 28 C 9.956595 4.405712 12.120125 2.416766 10.051007 29 C 9.210120 4.942931 10.891585 2.416757 8.909759 30 C 10.106860 5.207366 12.063347 2.792941 9.928077 31 C 11.354439 6.611673 13.326128 4.220453 11.030694 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243599 3.768911 6.091359 4.607985 3.877968 34 H 2.645235 4.380471 5.192242 5.889971 4.125361 35 H 6.308976 4.833281 5.727501 4.808714 6.486182 36 H 5.978651 5.788415 4.315965 6.336007 6.422927 37 H 6.866793 4.696292 5.918205 5.337365 7.509299 38 H 3.743991 5.581994 5.059067 5.562390 3.225334 39 H 4.678740 7.179794 3.365265 7.308237 4.239180 40 H 4.578303 8.487907 2.155553 9.943327 5.812652 41 H 5.648280 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800821 4.889299 8.190624 3.140515 43 H 7.491637 1.076197 9.758716 2.940265 8.427007 44 H 3.124390 8.493815 5.744405 8.685450 1.076893 45 H 9.011182 2.731424 11.279802 2.155349 9.531922 46 H 7.442375 4.017645 8.758568 2.137561 7.219999 47 H 10.805604 5.067550 13.111053 3.397110 10.958435 48 H 9.558833 5.880369 11.036008 3.397147 9.038844 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110296 8.060307 7.484089 8.363947 33 H 5.678152 4.916019 6.773060 6.146150 6.979710 34 H 6.899063 6.377855 8.126455 7.687775 8.479597 35 H 6.150582 4.565758 7.074603 5.743893 6.905392 36 H 7.639317 6.260896 8.677012 7.486568 8.615077 37 H 6.509496 5.482730 7.585325 6.720894 7.682272 38 H 6.873419 5.226619 7.725627 6.299125 7.480113 39 H 8.690666 6.897220 9.565421 7.963961 9.247125 40 H 11.112746 10.182991 12.338480 11.505082 12.523710 41 H 11.112526 9.370707 12.031883 10.437426 11.729573 42 H 9.166604 8.548580 10.314494 9.767882 10.593161 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803754 8.399782 10.562413 9.268826 10.321098 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294453 3.328526 0.000000 34 H 9.846648 2.571640 1.773962 0.000000 35 H 8.141007 3.051660 4.215748 4.674944 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980781 2.482550 4.885742 4.825136 1.768737 38 H 8.647591 4.021465 2.527255 3.475707 3.438399 39 H 10.390673 4.256083 4.486579 4.652262 3.442166 40 H 13.875085 4.513952 6.118343 4.702634 6.487322 41 H 12.865166 5.744477 6.555640 6.209521 5.500869 42 H 11.887820 4.687314 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587256 5.141617 5.891202 44 H 11.334387 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867591 6.891185 6.631537 46 H 4.589354 5.530703 4.446592 5.899199 3.688229 47 H 2.664815 8.941153 7.651608 8.952890 8.098473 48 H 2.666825 8.004645 6.646382 8.236629 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023011 4.583691 2.405778 0.000000 40 H 5.021531 6.209498 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214804 6.991698 4.554507 5.339778 4.212601 43 H 6.831469 5.670338 6.556952 8.231804 9.323960 44 H 7.098662 8.263756 3.744277 4.600376 6.581951 45 H 7.972300 6.748431 7.384634 9.197658 11.157187 46 H 5.406847 4.841003 4.341382 5.882824 9.420582 47 H 9.670483 8.509705 8.744797 10.619195 13.242989 48 H 7.709264 7.107721 6.403260 7.938096 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389269 7.447210 0.000000 44 H 5.505679 4.152652 9.280198 0.000000 45 H 11.556810 9.167452 2.264013 10.224182 0.000000 46 H 8.351943 8.005031 4.767165 7.662289 4.279378 47 H 13.080874 11.118344 4.706559 11.477698 2.452031 48 H 10.373796 10.204417 6.322575 9.286145 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334988264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936628739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2650 3. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003223 -0.000001863 2 9 0.000000120 -0.000003706 -0.000001494 3 9 0.000000358 -0.000000411 -0.000001944 4 8 -0.000000047 0.000001423 0.000000471 5 7 -0.000001022 -0.000001948 0.000002973 6 7 0.000000162 0.000000248 -0.000001110 7 7 -0.000000846 -0.000000068 0.000003825 8 7 -0.000001237 -0.000002370 0.000004871 9 7 -0.000000277 0.000005444 0.000002239 10 6 0.000000056 -0.000000398 -0.000000180 11 6 0.000000480 -0.000000698 -0.000002155 12 6 -0.000000477 -0.000002059 0.000001117 13 6 0.000000082 -0.000000436 -0.000000600 14 6 0.000000943 0.000001098 -0.000003403 15 6 0.000000595 -0.000001168 -0.000001962 16 6 0.000000291 -0.000002008 -0.000001398 17 6 0.000000235 0.000001313 -0.000000519 18 6 0.000000167 -0.000000450 -0.000000955 19 6 0.000000133 -0.000002112 -0.000001853 20 6 0.000000312 0.000001313 -0.000000968 21 6 -0.000001029 -0.000003258 0.000003051 22 6 0.000000077 -0.000002722 -0.000001225 23 6 0.000000521 -0.000000407 -0.000001235 24 6 0.000000106 0.000000739 -0.000000293 25 6 -0.000001444 -0.000000791 0.000004641 26 6 0.000000069 0.000000102 -0.000000126 27 6 0.000000072 0.000002590 0.000000311 28 6 -0.000000111 0.000001290 0.000000547 29 6 0.000000073 0.000003852 0.000000885 30 6 -0.000000062 0.000003178 0.000001036 31 6 0.000000151 0.000004658 0.000001587 32 1 0.000000571 -0.000001991 -0.000002771 33 1 -0.000000532 -0.000001670 0.000001658 34 1 -0.000000355 -0.000003351 0.000000516 35 1 0.000000858 0.000002302 -0.000002738 36 1 0.000001030 0.000001340 -0.000003702 37 1 0.000001269 0.000000737 -0.000004752 38 1 -0.000000284 0.000001516 0.000001783 39 1 0.000000230 0.000002611 -0.000000116 40 1 0.000000367 -0.000003434 -0.000002146 41 1 0.000000378 0.000002634 -0.000000799 42 1 -0.000000959 -0.000004577 0.000002482 43 1 0.000000066 -0.000003459 -0.000001179 44 1 -0.000001525 0.000000417 0.000005947 45 1 0.000000040 -0.000001365 -0.000000513 46 1 0.000000179 0.000003116 0.000000161 47 1 -0.000000074 0.000000815 0.000000615 48 1 0.000000056 0.000005346 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005947 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000048 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.05D-11 DEPred=-1.64D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.48395408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 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2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 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-0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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 0.000046 0.000004 NO Predicted change in Energy=-2.065922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597298 2.605473 2 9 0 -3.552198 -0.914115 1.745975 3 9 0 -6.931265 -0.946172 -1.482612 4 8 0 -0.781813 0.289198 -1.229410 5 7 0 -2.155349 1.985556 0.792058 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943828 2.720332 -0.320302 8 7 0 -3.759645 3.467960 0.783500 9 7 0 8.629821 0.828509 -1.738336 10 6 0 -1.498923 -0.196711 -0.124163 11 6 0 -0.868840 -1.561521 0.269902 12 6 0 -1.356879 0.807934 1.038808 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773300 -2.487928 -0.938993 15 6 0 0.484344 -1.383560 0.891247 16 6 0 -3.928509 -0.752164 0.455798 17 6 0 -3.410408 -0.241525 -1.794936 18 6 0 2.646544 -0.947023 1.074612 19 6 0 -5.262375 -0.941275 0.156296 20 6 0 -4.740094 -0.422343 -2.148885 21 6 0 -3.247968 2.435148 1.424847 22 6 0 2.385734 -1.203343 2.393205 23 6 0 -5.644068 -0.769091 -1.162321 24 6 0 3.940039 -0.573321 0.493283 25 6 0 -2.930802 3.596655 -0.276113 26 6 0 5.115882 -0.571024 1.249863 27 6 0 4.003016 -0.208069 -0.854887 28 6 0 6.321953 -0.210212 0.681434 29 6 0 5.204995 0.153571 -1.433432 30 6 0 6.373622 0.155406 -0.667388 31 6 0 7.618541 0.526988 -1.258908 32 1 0 -1.530330 -1.997879 1.019770 33 1 0 -0.309805 1.097460 1.110617 34 1 0 -1.677520 0.381418 1.984449 35 1 0 -0.088050 -2.064608 -1.668724 36 1 0 -1.750470 -2.615704 -1.401901 37 1 0 -0.401999 -3.464934 -0.634822 38 1 0 -1.000099 1.231892 -1.316811 39 1 0 -2.680046 0.024210 -2.544442 40 1 0 -5.973701 -1.208793 0.922005 41 1 0 -5.077575 -0.298312 -3.166832 42 1 0 -3.619657 1.987709 2.331493 43 1 0 3.059521 -1.180686 3.232072 44 1 0 -3.048016 4.353614 -1.033063 45 1 0 5.093723 -0.861314 2.290950 46 1 0 3.092515 -0.211976 -1.435524 47 1 0 7.227130 -0.212396 1.271182 48 1 0 5.247076 0.436201 -2.475408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946609 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862464 4.479459 6.298312 2.843795 1.349808 8 N 7.011558 4.491322 5.888888 4.798314 2.184344 9 N 9.333279 12.789791 15.664044 9.440800 11.138292 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550767 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172315 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202570 1.353659 3.579331 3.718341 3.279066 17 C 6.194439 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311658 5.633652 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596523 21 C 5.788270 3.378349 5.783884 4.210950 1.340287 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603880 11.055696 5.099755 6.617468 25 C 6.978932 4.982170 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455198 7.721172 27 C 4.959420 8.021486 10.977127 4.825155 6.741652 28 C 6.071266 9.956283 13.448885 7.373210 8.757755 29 C 6.274981 9.377473 12.186084 5.991818 7.904659 30 C 6.752639 10.270837 13.375279 7.178720 8.844365 31 C 8.176440 11.657251 14.625905 8.403770 10.092711 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253328 3.868233 7.398987 2.520279 2.072735 34 H 3.180013 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998412 6.936506 2.492931 5.170396 36 H 4.823353 4.006338 5.443756 3.067003 5.113607 37 H 3.908481 4.700918 7.049413 3.819857 5.900684 38 H 5.137402 4.527605 6.320615 0.971575 2.519909 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645757 2.961075 5.841386 4.859870 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570664 44 H 7.934089 5.977141 6.585549 4.657650 3.120195 45 H 4.433385 8.663241 12.603464 6.945397 7.930977 46 H 4.880084 7.400483 10.050742 3.912042 6.109938 47 H 6.772712 10.812574 14.442367 8.405220 9.648392 48 H 7.094061 9.852444 12.296690 6.158054 8.238491 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834753 12.916084 0.000000 10 C 3.194219 2.957288 4.400515 10.307671 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547426 2.418461 3.593634 10.365671 1.543369 13 C 4.628601 3.288612 4.147153 11.730000 1.526363 14 C 2.979496 5.373908 6.881704 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524483 16 C 5.496483 4.074250 4.236195 12.846183 2.558862 17 C 5.429856 3.619116 4.531069 12.087816 2.539147 18 C 1.374995 6.038774 7.785633 6.845787 4.380060 19 C 6.819454 4.964601 4.700313 14.132052 3.846636 20 C 6.765009 4.586853 4.969369 13.434575 3.828263 21 C 6.053868 2.197193 1.319030 12.396326 3.519272 22 C 2.308005 6.442317 7.885297 7.758008 4.737194 23 C 7.341413 5.155273 5.028904 14.374562 4.311336 24 C 2.445363 6.791904 8.700650 5.379527 5.486837 25 C 6.483748 1.320611 1.351415 11.977008 4.057462 26 C 3.731037 7.945939 9.762473 4.820352 6.766365 27 C 2.813728 6.650283 8.743935 4.823101 5.550262 28 C 4.860386 8.826930 10.732100 3.501498 7.862268 29 C 4.194767 7.676782 9.811459 3.503990 6.839546 30 C 5.050896 8.710872 10.759238 2.586587 7.899116 31 C 6.443943 9.855488 11.928280 1.159075 9.216264 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977152 2.711324 4.198533 9.386468 2.147921 34 H 3.942494 3.294437 3.912067 10.968149 2.193712 35 H 2.716927 5.306392 7.078370 9.185655 2.804508 36 H 4.009528 5.447983 6.769323 10.941949 2.747256 37 H 3.226799 6.382294 7.832653 10.061072 3.485010 38 H 3.768416 2.024626 4.126306 9.647578 1.926692 39 H 5.185101 3.571819 4.909190 11.367049 2.702150 40 H 7.561208 5.763786 5.176220 14.983020 4.705573 41 H 7.497359 5.199549 5.614879 13.827618 4.698394 42 H 6.355851 3.221359 2.146397 12.959821 3.911452 43 H 3.346880 7.271231 8.608509 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218660 4.891958 45 H 4.091834 8.317088 9.969812 5.620910 7.052478 46 H 2.428329 5.933540 8.088145 5.642345 4.775060 47 H 5.825009 9.759108 11.597072 3.479687 8.836924 48 H 4.821949 7.846709 10.046545 3.484271 7.171989 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371334 5.852676 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872740 5.810383 20 C 4.704770 4.808441 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429969 5.995698 5.366322 22 C 3.902430 4.459460 6.131046 4.767934 2.429741 23 C 5.047971 5.070696 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979116 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621383 8.269685 6.568720 4.715927 27 C 5.179958 5.774670 6.983553 5.293205 4.100221 28 C 7.328226 7.754276 9.364839 7.626033 5.958057 29 C 6.537152 7.042609 8.246573 6.554540 5.481920 30 C 7.501974 7.943397 9.359988 7.624925 6.283419 31 C 8.873261 9.269120 10.655314 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538924 4.878436 40 H 5.158417 5.039432 3.415549 5.669539 6.460483 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749412 6.231305 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334595 6.779714 8.538654 6.892051 4.845440 46 H 4.519080 5.192268 6.137615 4.513427 3.686330 47 H 8.268460 8.647560 10.346986 8.606381 6.854279 48 H 6.995145 7.490002 8.494211 6.867025 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190223 6.804926 4.131258 4.812822 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870670 7.705525 1.466535 9.215931 9.074610 25 C 4.521431 4.155536 7.319581 5.120159 4.788858 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057482 7.472862 2.471646 9.349201 8.840945 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370722 8.632030 3.747968 10.643860 9.987408 30 C 10.402843 9.856783 4.259228 11.716553 11.226901 31 C 11.743543 11.068679 5.686719 13.041342 12.426952 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455206 3.594608 5.440140 5.706279 34 H 2.947666 4.204130 4.614118 4.235900 5.206711 35 H 4.580964 3.791783 4.031489 5.600555 4.956722 36 H 3.415799 2.923456 5.315200 4.191082 3.782415 37 H 4.580923 4.559249 4.307628 5.533352 5.510791 38 H 3.956540 2.865162 4.874893 5.005966 4.173296 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334745 4.694751 7.032616 4.001119 5.209368 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390820 4.671947 8.060215 5.861213 5.188252 45 H 9.207626 9.455097 2.734138 10.574116 10.798555 46 H 7.291343 6.512915 2.653294 8.536391 7.867839 47 H 11.198415 11.070644 4.643284 12.560334 12.448108 48 H 9.705439 8.710591 4.612886 10.921167 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764649 8.792500 0.000000 24 C 7.847684 2.534265 9.728024 0.000000 25 C 2.083976 7.644004 5.216025 8.073978 0.000000 26 C 8.889414 3.026676 11.028798 1.398222 9.189520 27 C 8.047394 3.762483 9.668272 1.398191 7.930241 28 C 9.956604 4.405711 12.120125 2.416767 10.051000 29 C 9.210208 4.942935 10.891601 2.416757 8.909849 30 C 10.106912 5.207368 12.063355 2.792942 9.928122 31 C 11.354498 6.611675 13.326138 4.220454 11.030747 32 H 4.771383 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768906 6.091357 4.608013 3.877967 34 H 2.645235 4.380477 5.192238 5.889997 4.125361 35 H 6.308967 4.833286 5.727490 4.808713 6.486178 36 H 5.978637 5.788417 4.315957 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337353 7.509299 38 H 3.743986 5.581976 5.059076 5.562391 3.225333 39 H 4.678719 7.179790 3.365266 7.308238 4.239170 40 H 4.578294 8.487910 2.155553 9.943333 5.812663 41 H 5.648254 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800834 4.889266 8.190659 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426999 44 H 3.124390 8.493805 5.744415 8.685467 1.076893 45 H 9.011138 2.731419 11.279794 2.155350 9.531857 46 H 7.442494 4.017651 8.758590 2.137561 7.220128 47 H 10.805590 5.067547 13.111048 3.397111 10.958402 48 H 9.558952 5.880373 11.036030 3.397147 9.038974 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678143 4.916099 6.773065 6.146228 6.979754 34 H 6.899063 6.377915 8.126465 7.687836 8.479635 35 H 6.150598 4.565730 7.074614 5.743867 6.905385 36 H 7.639330 6.260873 8.677021 7.486546 8.615070 37 H 6.509513 5.482677 7.585332 6.720843 7.682250 38 H 6.873394 5.226664 7.725612 6.299172 7.480130 39 H 8.690659 6.897236 9.565418 7.963978 9.247133 40 H 11.112745 10.183009 12.338482 11.505101 12.523722 41 H 11.112521 9.370718 12.031880 10.437438 11.729578 42 H 9.166607 8.548661 10.314512 9.767968 10.593217 43 H 2.920524 4.305741 4.253356 5.305679 5.289064 44 H 9.803726 8.399865 10.562401 9.268918 10.321140 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294501 3.328523 0.000000 34 H 9.846689 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980756 2.482551 4.885745 4.825139 1.768737 38 H 8.647612 4.021465 2.527249 3.475705 3.438399 39 H 10.390682 4.256090 4.486577 4.652259 3.442163 40 H 13.875099 4.513952 6.118341 4.702631 6.487309 41 H 12.865172 5.744485 6.555638 6.209517 5.500862 42 H 11.887884 4.687304 3.638435 2.544113 6.700392 43 H 6.623422 5.160312 4.587251 5.141622 5.891207 44 H 11.334438 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867546 6.891158 6.631569 46 H 4.589354 5.530698 4.446711 5.899285 3.688174 47 H 2.664816 8.941156 7.651594 8.952885 8.098494 48 H 2.666825 8.004640 6.646485 8.236708 5.947131 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023021 4.583697 2.405784 0.000000 40 H 5.021515 6.209489 5.975446 4.938088 0.000000 41 H 4.422094 6.188665 4.731798 2.497906 4.283761 42 H 6.214781 6.991686 4.554500 5.339751 4.212577 43 H 6.831471 5.670342 6.556934 8.231799 9.323963 44 H 7.098666 8.263758 3.744279 4.600371 6.581968 45 H 7.972328 6.748477 7.384587 9.197645 11.157179 46 H 5.406805 4.840918 4.341467 5.882852 9.420608 47 H 9.670500 8.509727 8.744768 10.619186 13.242986 48 H 7.709228 7.107648 6.403333 7.938122 11.838677 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505679 4.152652 9.280186 0.000000 45 H 11.556801 9.167419 2.263999 10.224111 0.000000 46 H 8.351961 8.005141 4.767173 7.662421 4.279379 47 H 13.080868 11.118342 4.706553 11.477657 2.452029 48 H 10.373813 10.204530 6.322583 9.286282 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328505712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930146133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3147 2844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003602 -0.000002165 2 9 0.000000096 -0.000003750 -0.000001479 3 9 0.000000543 -0.000000401 -0.000001819 4 8 0.000000005 0.000001480 0.000000491 5 7 -0.000000565 -0.000001811 0.000002449 6 7 0.000000476 0.000000173 -0.000001212 7 7 -0.000001179 -0.000000452 0.000003719 8 7 -0.000001489 -0.000002494 0.000004365 9 7 -0.000000023 0.000005634 0.000002164 10 6 0.000000030 -0.000000325 -0.000000385 11 6 0.000000513 -0.000000692 -0.000002073 12 6 -0.000000399 -0.000001818 0.000001182 13 6 0.000000224 -0.000000334 -0.000000831 14 6 0.000000948 0.000000968 -0.000003427 15 6 0.000000107 -0.000000965 -0.000001511 16 6 0.000000090 -0.000002090 -0.000001209 17 6 0.000000220 0.000001273 -0.000000554 18 6 0.000000237 -0.000000691 -0.000000827 19 6 0.000000424 -0.000002103 -0.000001537 20 6 0.000000373 0.000001321 -0.000000875 21 6 -0.000001113 -0.000003089 0.000003437 22 6 0.000000224 -0.000002252 -0.000001390 23 6 0.000000176 -0.000000373 -0.000001804 24 6 0.000000098 0.000000687 -0.000000196 25 6 -0.000001131 -0.000000529 0.000005186 26 6 0.000000002 0.000000049 -0.000000125 27 6 0.000000184 0.000002680 0.000000243 28 6 0.000000052 0.000001318 0.000000472 29 6 0.000000017 0.000003907 0.000000923 30 6 -0.000000000 0.000003258 0.000001031 31 6 -0.000000370 0.000004315 0.000001760 32 1 0.000000573 -0.000001971 -0.000002846 33 1 -0.000000562 -0.000001672 0.000001671 34 1 -0.000000407 -0.000003431 0.000000537 35 1 0.000000888 0.000002318 -0.000002769 36 1 0.000001053 0.000001339 -0.000003686 37 1 0.000001263 0.000000758 -0.000004745 38 1 -0.000000405 0.000001449 0.000001783 39 1 0.000000189 0.000002602 -0.000000042 40 1 0.000000224 -0.000003440 -0.000002150 41 1 0.000000403 0.000002608 -0.000000761 42 1 -0.000001028 -0.000004572 0.000002691 43 1 0.000000036 -0.000003424 -0.000001196 44 1 -0.000001462 0.000000285 0.000005968 45 1 0.000000032 -0.000001423 -0.000000553 46 1 0.000000192 0.000003132 0.000000189 47 1 -0.000000115 0.000000788 0.000000576 48 1 0.000000058 0.000005365 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005968 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000056 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.82D-12 DEPred=-2.07D-11 R=-8.80D-02 Trust test=-8.80D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.44676320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42739 0.57261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 0.00000 1.55846 A2 1.86692 -0.00000 -0.00000 0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 0.00000 2.27005 A6 1.95566 0.00000 -0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 -0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 -0.00000 0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88738 -0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 0.00000 2.14037 A28 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 0.00000 2.11890 A38 2.17768 0.00000 -0.00000 0.00000 -0.00000 2.17768 A39 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 A41 2.16024 -0.00000 -0.00000 0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 -0.00000 0.00000 2.12898 A43 2.05617 -0.00000 -0.00000 0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 -0.00000 0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 -0.00000 0.00000 1.99939 A46 2.07220 0.00000 -0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 -0.00000 0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 -0.00000 0.00000 2.11439 A50 2.12401 -0.00000 -0.00000 0.00000 -0.00000 2.12401 A51 2.06830 0.00000 -0.00000 0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 -0.00000 0.00000 2.09135 A54 1.92765 -0.00000 -0.00000 0.00000 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2.07091 -0.00000 -0.00000 0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 0.00000 2.10497 A75 2.09148 -0.00000 -0.00000 0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 -0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 -0.00000 0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 -0.00000 0.00000 2.10134 A80 2.08953 0.00000 -0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 0.00000 2.09154 A82 2.09433 -0.00000 -0.00000 0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 -0.00000 0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 -0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D4 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13454 D5 -2.86811 -0.00000 -0.00001 0.00000 -0.00001 -2.86811 D6 -0.79135 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.458116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597312 2.605475 2 9 0 -3.552196 -0.914098 1.745980 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289183 -1.229419 5 7 0 -2.155338 1.985558 0.792043 6 7 0 1.555549 -1.055261 0.244778 7 7 0 -1.943823 2.720322 -0.320326 8 7 0 -3.759626 3.467970 0.783486 9 7 0 8.629809 0.828543 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269906 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773303 -2.487941 -0.938985 15 6 0 0.484341 -1.383567 0.891250 16 6 0 -3.928509 -0.752155 0.455803 17 6 0 -3.410409 -0.241539 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941264 0.156305 20 6 0 -4.740096 -0.422355 -2.148882 21 6 0 -3.247948 2.435161 1.424838 22 6 0 2.385732 -1.203353 2.393208 23 6 0 -5.644070 -0.769091 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930790 3.596652 -0.276135 26 6 0 5.115885 -0.571065 1.249856 27 6 0 4.003002 -0.208022 -0.854871 28 6 0 6.321954 -0.210244 0.681428 29 6 0 5.204979 0.153626 -1.433415 30 6 0 6.373614 0.155422 -0.667381 31 6 0 7.618530 0.527014 -1.258900 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309795 1.097457 1.110601 34 1 0 -1.677509 0.381425 1.984442 35 1 0 -0.088051 -2.064627 -1.668717 36 1 0 -1.750473 -2.615716 -1.401893 37 1 0 -0.402006 -3.464947 -0.634808 38 1 0 -1.000100 1.231875 -1.316828 39 1 0 -2.680048 0.024187 -2.544446 40 1 0 -5.973702 -1.208772 0.922017 41 1 0 -5.077578 -0.298332 -3.166830 42 1 0 -3.619632 1.987733 2.331491 43 1 0 3.059520 -1.180694 3.232074 44 1 0 -3.048007 4.353604 -1.033091 45 1 0 5.093734 -0.861395 2.290931 46 1 0 3.092495 -0.211900 -1.435499 47 1 0 7.227138 -0.212460 1.271166 48 1 0 5.247054 0.436294 -2.475381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828743 7 N 5.862477 4.479452 6.298306 2.843793 1.349808 8 N 7.011567 4.491319 5.888896 4.798317 2.184344 9 N 9.333278 12.789778 15.664039 9.440789 11.138260 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550778 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055694 5.099752 6.617453 25 C 6.978943 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455205 7.721178 27 C 4.959419 8.021470 10.977120 4.825137 6.741607 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377457 12.186077 5.991799 7.904612 30 C 6.752638 10.270827 13.375275 7.178712 8.844339 31 C 8.176439 11.657239 14.625900 8.403760 10.092681 32 H 2.792565 2.406217 6.044672 3.293906 4.038596 33 H 3.253342 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819857 5.900684 38 H 5.137416 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645762 2.961080 5.841405 4.859875 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934102 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663247 12.603468 6.945411 7.931005 46 H 4.880082 7.400461 10.050732 3.912009 6.109871 47 H 6.772712 10.812575 14.442369 8.405227 9.648403 48 H 7.094059 9.852423 12.296680 6.158026 8.238427 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834724 12.916044 0.000000 10 C 3.194214 2.957285 4.400518 10.307659 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547415 2.418461 3.593634 10.365645 1.543370 13 C 4.628598 3.288606 4.147157 11.729990 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846173 2.558862 17 C 5.429854 3.619113 4.531078 12.087809 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964593 4.700315 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434570 3.828263 21 C 6.053857 2.197193 1.319030 12.396288 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791895 8.700634 5.379526 5.486832 25 C 6.483740 1.320611 1.351415 11.976973 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650238 8.743885 4.823101 5.550244 28 C 4.860384 8.826935 10.732098 3.501497 7.862267 29 C 4.194768 7.676735 9.811404 3.503990 6.839528 30 C 5.050895 8.710850 10.759207 2.586587 7.899107 31 C 6.443942 9.855461 11.928244 1.159075 9.216253 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977139 2.711326 4.198532 9.386438 2.147920 34 H 3.942482 3.294437 3.912066 10.968123 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447979 6.769329 10.941954 2.747256 37 H 3.226806 6.382292 7.832656 10.061088 3.485010 38 H 3.768415 2.024624 4.126308 9.647564 1.926691 39 H 5.185100 3.571818 4.909202 11.367043 2.702149 40 H 7.561206 5.763777 5.176220 14.983011 4.705574 41 H 7.497358 5.199546 5.614893 13.827615 4.698394 42 H 6.355839 3.221359 2.146397 12.959781 3.911457 43 H 3.346880 7.271238 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218625 4.891956 45 H 4.091831 8.317124 9.969843 5.620910 7.052488 46 H 2.428332 5.933468 8.088072 5.642346 4.775032 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846639 10.046469 3.484270 7.171965 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501151 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774632 6.983539 5.293222 4.100222 28 C 7.328224 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042572 8.246560 6.554555 5.481920 30 C 7.501973 7.943375 9.359981 7.624930 6.283419 31 C 8.873260 9.269096 10.655305 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502959 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779734 8.538662 6.892034 4.845438 46 H 4.519082 5.192212 6.137594 4.513457 3.686331 47 H 8.268458 8.647566 10.346989 8.606372 6.854278 48 H 6.995146 7.489952 8.494192 6.867049 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319576 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370709 8.632020 3.747967 10.643849 9.987400 30 C 10.402835 9.856778 4.259227 11.716546 11.226897 31 C 11.743534 11.068673 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415806 2.923454 5.315200 4.191089 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032603 4.001134 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060212 5.861205 5.188250 45 H 9.207632 9.455104 2.734137 10.574120 10.798560 46 H 7.291324 6.512898 2.653293 8.536375 7.867827 47 H 11.198417 11.070647 4.643284 12.560335 12.448111 48 H 9.705421 8.710576 4.612886 10.921152 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847666 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216024 8.073966 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189532 27 C 8.047346 3.762481 9.668264 1.398191 7.930193 28 C 9.956599 4.405712 12.120125 2.416767 10.051003 29 C 9.210157 4.942933 10.891592 2.416757 8.909796 30 C 10.106881 5.207367 12.063350 2.792942 9.928095 31 C 11.354463 6.611674 13.326132 4.220453 11.030715 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607996 3.877968 34 H 2.645235 4.380473 5.192240 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337360 7.509299 38 H 3.743989 5.581986 5.059071 5.562390 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239176 40 H 4.578299 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190638 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744410 8.685456 1.076893 45 H 9.011163 2.731422 11.279798 2.155349 9.531894 46 H 7.442425 4.017648 8.758577 2.137561 7.220053 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558883 5.880370 11.036018 3.397147 9.038898 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916052 6.773061 6.146182 6.979728 34 H 6.899063 6.377880 8.126459 7.687801 8.479612 35 H 6.150589 4.565746 7.074608 5.743882 6.905389 36 H 7.639323 6.260887 8.677016 7.486559 8.615074 37 H 6.509504 5.482708 7.585329 6.720873 7.682263 38 H 6.873408 5.226637 7.725620 6.299144 7.480120 39 H 8.690663 6.897227 9.565420 7.963968 9.247128 40 H 11.112745 10.182999 12.338481 11.505090 12.523715 41 H 11.112524 9.370712 12.031882 10.437431 11.729575 42 H 9.166605 8.548614 10.314501 9.767918 10.593185 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803741 8.399817 10.562407 9.268864 10.321115 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294473 3.328525 0.000000 34 H 9.846665 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825137 1.768737 38 H 8.647599 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652261 3.442164 40 H 13.875091 4.513952 6.118342 4.702632 6.487317 41 H 12.865168 5.744480 6.555639 6.209519 5.500866 42 H 11.887847 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891204 44 H 11.334408 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867572 6.891173 6.631551 46 H 4.589354 5.530701 4.446642 5.899235 3.688206 47 H 2.664816 8.941155 7.651602 8.952888 8.098482 48 H 2.666825 8.004643 6.646425 8.236662 5.947155 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209494 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831470 5.670339 6.556944 8.231802 9.323961 44 H 7.098664 8.263757 3.744278 4.600374 6.581958 45 H 7.972312 6.748451 7.384614 9.197652 11.157183 46 H 5.406830 4.840967 4.341418 5.882836 9.420593 47 H 9.670490 8.509715 8.744784 10.619191 13.242988 48 H 7.709249 7.107691 6.403290 7.938107 11.838662 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505680 4.152652 9.280193 0.000000 45 H 11.556806 9.167438 2.264007 10.224152 0.000000 46 H 8.351950 8.005077 4.767168 7.662345 4.279379 47 H 13.080872 11.118343 4.706557 11.477680 2.452030 48 H 10.373803 10.204464 6.322578 9.286202 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332318006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933958458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3045 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003393 -0.000001985 2 9 0.000000107 -0.000003719 -0.000001524 3 9 0.000000448 -0.000000404 -0.000001891 4 8 -0.000000018 0.000001426 0.000000477 5 7 -0.000000935 -0.000001881 0.000002820 6 7 0.000000273 0.000000204 -0.000001185 7 7 -0.000000903 -0.000000263 0.000003752 8 7 -0.000001368 -0.000002533 0.000004724 9 7 -0.000000188 0.000005514 0.000002215 10 6 0.000000040 -0.000000369 -0.000000250 11 6 0.000000460 -0.000000694 -0.000002135 12 6 -0.000000441 -0.000001961 0.000001145 13 6 0.000000139 -0.000000400 -0.000000653 14 6 0.000000952 0.000001046 -0.000003416 15 6 0.000000421 -0.000001063 -0.000001766 16 6 0.000000153 -0.000002053 -0.000001320 17 6 0.000000249 0.000001300 -0.000000522 18 6 0.000000145 -0.000000561 -0.000000940 19 6 0.000000312 -0.000002099 -0.000001729 20 6 0.000000299 0.000001312 -0.000000936 21 6 -0.000001034 -0.000003163 0.000003206 22 6 0.000000118 -0.000002526 -0.000001213 23 6 0.000000368 -0.000000408 -0.000001418 24 6 0.000000167 0.000000729 -0.000000245 25 6 -0.000001322 -0.000000622 0.000004870 26 6 0.000000055 0.000000085 -0.000000104 27 6 0.000000108 0.000002628 0.000000247 28 6 -0.000000046 0.000001312 0.000000513 29 6 0.000000072 0.000003870 0.000000900 30 6 -0.000000019 0.000003222 0.000001015 31 6 -0.000000077 0.000004509 0.000001666 32 1 0.000000578 -0.000001980 -0.000002805 33 1 -0.000000547 -0.000001670 0.000001661 34 1 -0.000000371 -0.000003374 0.000000496 35 1 0.000000868 0.000002305 -0.000002747 36 1 0.000001043 0.000001338 -0.000003694 37 1 0.000001267 0.000000743 -0.000004749 38 1 -0.000000343 0.000001508 0.000001777 39 1 0.000000225 0.000002617 -0.000000103 40 1 0.000000315 -0.000003433 -0.000002168 41 1 0.000000388 0.000002628 -0.000000802 42 1 -0.000000970 -0.000004545 0.000002522 43 1 0.000000058 -0.000003442 -0.000001187 44 1 -0.000001495 0.000000375 0.000005934 45 1 0.000000031 -0.000001381 -0.000000532 46 1 0.000000179 0.000003112 0.000000175 47 1 -0.000000093 0.000000812 0.000000601 48 1 0.000000056 0.000005343 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 3.82D-11 DEPred=-2.46D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.84652784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.370390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597301 2.605473 2 9 0 -3.552197 -0.914112 1.745975 3 9 0 -6.931266 -0.946172 -1.482609 4 8 0 -0.781813 0.289196 -1.229412 5 7 0 -2.155347 1.985556 0.792055 6 7 0 1.555551 -1.055258 0.244774 7 7 0 -1.943828 2.720330 -0.320307 8 7 0 -3.759641 3.467962 0.783498 9 7 0 8.629819 0.828515 -1.738334 10 6 0 -1.498922 -0.196712 -0.124164 11 6 0 -0.868841 -1.561522 0.269903 12 6 0 -1.356878 0.807935 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487930 -0.938992 15 6 0 0.484343 -1.383561 0.891247 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410409 -0.241528 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941273 0.156298 20 6 0 -4.740094 -0.422345 -2.148885 21 6 0 -3.247964 2.435151 1.424846 22 6 0 2.385733 -1.203345 2.393206 23 6 0 -5.644069 -0.769091 -1.162319 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930800 3.596655 -0.276117 26 6 0 5.115883 -0.571031 1.249862 27 6 0 4.003014 -0.208061 -0.854884 28 6 0 6.321953 -0.210217 0.681434 29 6 0 5.204992 0.153580 -1.433429 30 6 0 6.373621 0.155408 -0.667386 31 6 0 7.618539 0.526992 -1.258906 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309803 1.097460 1.110614 34 1 0 -1.677517 0.381420 1.984447 35 1 0 -0.088050 -2.064611 -1.668723 36 1 0 -1.750470 -2.615706 -1.401900 37 1 0 -0.402000 -3.464936 -0.634820 38 1 0 -1.000100 1.231889 -1.316815 39 1 0 -2.680047 0.024206 -2.544443 40 1 0 -5.973701 -1.208790 0.922007 41 1 0 -5.077576 -0.298316 -3.166831 42 1 0 -3.619651 1.987715 2.331494 43 1 0 3.059520 -1.180687 3.232072 44 1 0 -3.048015 4.353612 -1.033068 45 1 0 5.093725 -0.861327 2.290947 46 1 0 3.092512 -0.211963 -1.435520 47 1 0 7.227131 -0.212407 1.271180 48 1 0 5.247073 0.436217 -2.475403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073119 4.828751 7 N 5.862467 4.479458 6.298311 2.843794 1.349808 8 N 7.011560 4.491322 5.888890 4.798315 2.184344 9 N 9.333278 12.789789 15.664044 9.440799 11.138287 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550770 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235079 9.913315 4.311659 5.633651 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378349 5.783887 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603879 11.055696 5.099755 6.617465 25 C 6.978934 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455200 7.721173 27 C 4.959420 8.021483 10.977127 4.825153 6.741645 28 C 6.071266 9.956282 13.448885 7.373211 8.757755 29 C 6.274981 9.377470 12.186083 5.991815 7.904652 30 C 6.752638 10.270835 13.375279 7.178719 8.844360 31 C 8.176440 11.657249 14.625904 8.403769 10.092706 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253331 3.868233 7.398987 2.520279 2.072735 34 H 3.180014 2.291222 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936508 2.492932 5.170397 36 H 4.823352 4.006340 5.443757 3.067002 5.113607 37 H 3.908479 4.700919 7.049413 3.819857 5.900684 38 H 5.137406 4.527605 6.320614 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645758 2.961078 5.841392 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068051 6.570664 44 H 7.934092 5.977140 6.585548 4.657650 3.120195 45 H 4.433385 8.663241 12.603465 6.945400 7.930982 46 H 4.880084 7.400479 10.050741 3.912037 6.109927 47 H 6.772712 10.812574 14.442367 8.405222 9.648394 48 H 7.094060 9.852441 12.296689 6.158050 8.238481 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834749 12.916077 0.000000 10 C 3.194218 2.957287 4.400516 10.307669 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365666 1.543369 13 C 4.628601 3.288610 4.147154 11.729998 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496483 4.074249 4.236196 12.846181 2.558862 17 C 5.429856 3.619115 4.531071 12.087816 2.539147 18 C 1.374995 6.038774 7.785632 6.845786 4.380060 19 C 6.819454 4.964600 4.700314 14.132051 3.846636 20 C 6.765009 4.586852 4.969371 13.434575 3.828263 21 C 6.053865 2.197193 1.319030 12.396319 3.519273 22 C 2.308005 6.442319 7.885296 7.758008 4.737194 23 C 7.341412 5.155272 5.028906 14.374562 4.311337 24 C 2.445363 6.791903 8.700647 5.379527 5.486836 25 C 6.483747 1.320611 1.351415 11.977003 4.057462 26 C 3.731037 7.945942 9.762473 4.820352 6.766366 27 C 2.813728 6.650276 8.743927 4.823101 5.550259 28 C 4.860386 8.826931 10.732100 3.501497 7.862268 29 C 4.194768 7.676775 9.811450 3.503990 6.839543 30 C 5.050895 8.710869 10.759233 2.586587 7.899115 31 C 6.443942 9.855484 11.928274 1.159075 9.216262 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977150 2.711324 4.198532 9.386462 2.147921 34 H 3.942492 3.294437 3.912067 10.968144 2.193712 35 H 2.716927 5.306392 7.078371 9.185656 2.804509 36 H 4.009528 5.447982 6.769324 10.941949 2.747256 37 H 3.226800 6.382293 7.832654 10.061075 3.485010 38 H 3.768416 2.024625 4.126307 9.647577 1.926692 39 H 5.185101 3.571818 4.909193 11.367049 2.702150 40 H 7.561208 5.763784 5.176220 14.983018 4.705574 41 H 7.497359 5.199548 5.614883 13.827619 4.698394 42 H 6.355848 3.221359 2.146397 12.959814 3.911453 43 H 3.346880 7.271232 8.608509 7.731110 5.745601 44 H 7.216757 2.096394 2.142592 12.218655 4.891957 45 H 4.091834 8.317095 9.969817 5.620910 7.052480 46 H 2.428330 5.933529 8.088133 5.642346 4.775056 47 H 5.825009 9.759112 11.597074 3.479687 8.836925 48 H 4.821949 7.846698 10.046533 3.484271 7.171986 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501162 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621383 8.269686 6.568718 4.715927 27 C 5.179958 5.774664 6.983551 5.293208 4.100221 28 C 7.328226 7.754275 9.364840 7.626032 5.958057 29 C 6.537152 7.042603 8.246572 6.554542 5.481920 30 C 7.501974 7.943393 9.359987 7.624926 6.283419 31 C 8.873261 9.269116 10.655313 8.922728 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730910 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669541 6.460482 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941073 2.860607 3.749415 6.231307 5.502961 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334594 6.779717 8.538655 6.892048 4.845440 46 H 4.519081 5.192258 6.137612 4.513432 3.686330 47 H 8.268460 8.647561 10.346987 8.606380 6.854279 48 H 6.995146 7.489993 8.494209 6.867029 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190226 6.804924 4.131260 4.812825 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705525 1.466535 9.215930 9.074610 25 C 4.521431 4.155536 7.319580 5.120158 4.788859 26 C 9.080989 9.059637 2.503940 10.442280 10.426594 27 C 8.057480 7.472861 2.471646 9.349199 8.840944 28 C 10.267258 10.042522 3.769099 11.619246 11.420359 29 C 9.370720 8.632030 3.747967 10.643859 9.987408 30 C 10.402842 9.856783 4.259228 11.716552 11.226901 31 C 11.743542 11.068679 5.686719 13.041341 12.426952 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947666 4.204130 4.614116 4.235901 5.206712 35 H 4.580965 3.791785 4.031488 5.600557 4.956724 36 H 3.415800 2.923456 5.315200 4.191084 3.782416 37 H 4.580923 4.559249 4.307628 5.533353 5.510791 38 H 3.956539 2.865160 4.874895 5.005965 4.173295 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694755 7.032613 4.001124 5.209374 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390819 4.671946 8.060214 5.861211 5.188251 45 H 9.207627 9.455098 2.734137 10.574116 10.798556 46 H 7.291340 6.512913 2.653294 8.536388 7.867838 47 H 11.198415 11.070645 4.643284 12.560334 12.448109 48 H 9.705437 8.710589 4.612886 10.921165 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792500 0.000000 24 C 7.847681 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216026 8.073977 0.000000 26 C 8.889414 3.026676 11.028799 1.398222 9.189522 27 C 8.047386 3.762483 9.668271 1.398191 7.930234 28 C 9.956603 4.405711 12.120125 2.416767 10.051001 29 C 9.210199 4.942934 10.891600 2.416757 8.909840 30 C 10.106907 5.207368 12.063355 2.792942 9.928118 31 C 11.354492 6.611675 13.326137 4.220454 11.030742 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608010 3.877967 34 H 2.645235 4.380476 5.192239 5.889994 4.125361 35 H 6.308968 4.833285 5.727492 4.808713 6.486179 36 H 5.978640 5.788417 4.315958 6.336004 6.422927 37 H 6.866787 4.696296 5.918202 5.337354 7.509299 38 H 3.743987 5.581979 5.059075 5.562392 3.225333 39 H 4.678722 7.179790 3.365266 7.308239 4.239171 40 H 4.578296 8.487909 2.155553 9.943332 5.812663 41 H 5.648258 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800832 4.889271 8.190655 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493806 5.744414 8.685465 1.076893 45 H 9.011142 2.731419 11.279795 2.155350 9.531864 46 H 7.442482 4.017651 8.758589 2.137561 7.220116 47 H 10.805591 5.067547 13.111049 3.397111 10.958405 48 H 9.558940 5.880372 11.036029 3.397147 9.038963 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427512 32 H 6.801544 6.110293 8.060308 7.484086 8.363947 33 H 5.678143 4.916091 6.773064 6.146220 6.979749 34 H 6.899062 6.377909 8.126463 7.687830 8.479630 35 H 6.150596 4.565733 7.074613 5.743869 6.905386 36 H 7.639329 6.260875 8.677020 7.486548 8.615071 37 H 6.509512 5.482683 7.585332 6.720848 7.682252 38 H 6.873398 5.226661 7.725615 6.299168 7.480129 39 H 8.690661 6.897235 9.565419 7.963977 9.247133 40 H 11.112745 10.183008 12.338482 11.505100 12.523721 41 H 11.112522 9.370718 12.031881 10.437438 11.729578 42 H 9.166606 8.548652 10.314509 9.767959 10.593211 43 H 2.920524 4.305740 4.253356 5.305678 5.289063 44 H 9.803729 8.399858 10.562402 9.268910 10.321137 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294496 3.328523 0.000000 34 H 9.846685 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674946 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980759 2.482551 4.885744 4.825138 1.768737 38 H 8.647611 4.021465 2.527250 3.475705 3.438399 39 H 10.390682 4.256089 4.486577 4.652259 3.442164 40 H 13.875097 4.513952 6.118342 4.702631 6.487311 41 H 12.865172 5.744484 6.555638 6.209517 5.500863 42 H 11.887877 4.687306 3.638434 2.544113 6.700394 43 H 6.623421 5.160312 4.587251 5.141621 5.891207 44 H 11.334434 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867550 6.891160 6.631566 46 H 4.589354 5.530699 4.446699 5.899276 3.688179 47 H 2.664816 8.941156 7.651595 8.952885 8.098492 48 H 2.666825 8.004641 6.646475 8.236700 5.947135 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023020 4.583697 2.405783 0.000000 40 H 5.021517 6.209490 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497905 4.283761 42 H 6.214784 6.991688 4.554501 5.339755 4.212582 43 H 6.831470 5.670342 6.556936 8.231800 9.323963 44 H 7.098665 8.263758 3.744279 4.600371 6.581966 45 H 7.972325 6.748473 7.384592 9.197646 11.157179 46 H 5.406809 4.840926 4.341460 5.882850 9.420606 47 H 9.670498 8.509725 8.744772 10.619188 13.242986 48 H 7.709232 7.107655 6.403327 7.938120 11.838675 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505679 4.152652 9.280187 0.000000 45 H 11.556803 9.167421 2.264000 10.224118 0.000000 46 H 8.351960 8.005131 4.767173 7.662409 4.279379 47 H 13.080869 11.118341 4.706554 11.477661 2.452029 48 H 10.373813 10.204519 6.322582 9.286270 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328609170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930249613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2807 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000003482 -0.000002110 2 9 0.000000106 -0.000003740 -0.000001461 3 9 0.000000502 -0.000000402 -0.000001842 4 8 -0.000000001 0.000001469 0.000000490 5 7 -0.000000650 -0.000001870 0.000002499 6 7 0.000000430 0.000000201 -0.000001176 7 7 -0.000001116 -0.000000321 0.000003773 8 7 -0.000001424 -0.000002421 0.000004434 9 7 -0.000000073 0.000005587 0.000002171 10 6 0.000000037 -0.000000344 -0.000000344 11 6 0.000000527 -0.000000685 -0.000002103 12 6 -0.000000411 -0.000001873 0.000001172 13 6 0.000000200 -0.000000345 -0.000000821 14 6 0.000000947 0.000001003 -0.000003423 15 6 0.000000198 -0.000001054 -0.000001594 16 6 0.000000157 -0.000002066 -0.000001236 17 6 0.000000213 0.000001281 -0.000000545 18 6 0.000000238 -0.000000617 -0.000000840 19 6 0.000000335 -0.000002112 -0.000001602 20 6 0.000000374 0.000001320 -0.000000888 21 6 -0.000001089 -0.000003110 0.000003371 22 6 0.000000209 -0.000002379 -0.000001391 23 6 0.000000253 -0.000000374 -0.000001716 24 6 0.000000071 0.000000697 -0.000000220 25 6 -0.000001212 -0.000000639 0.000005072 26 6 0.000000008 0.000000060 -0.000000134 27 6 0.000000162 0.000002660 0.000000271 28 6 0.000000017 0.000001316 0.000000473 29 6 0.000000032 0.000003891 0.000000923 30 6 -0.000000011 0.000003240 0.000001026 31 6 -0.000000261 0.000004397 0.000001738 32 1 0.000000567 -0.000001977 -0.000002820 33 1 -0.000000554 -0.000001674 0.000001670 34 1 -0.000000402 -0.000003418 0.000000539 35 1 0.000000880 0.000002315 -0.000002760 36 1 0.000001045 0.000001338 -0.000003692 37 1 0.000001266 0.000000750 -0.000004745 38 1 -0.000000383 0.000001456 0.000001786 39 1 0.000000191 0.000002600 -0.000000052 40 1 0.000000248 -0.000003441 -0.000002142 41 1 0.000000400 0.000002613 -0.000000759 42 1 -0.000001028 -0.000004590 0.000002673 43 1 0.000000041 -0.000003431 -0.000001195 44 1 -0.000001477 0.000000304 0.000005975 45 1 0.000000033 -0.000001415 -0.000000538 46 1 0.000000187 0.000003131 0.000000183 47 1 -0.000000107 0.000000792 0.000000585 48 1 0.000000058 0.000005363 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005975 RMS 0.000001942 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 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 3.18D-12 DEPred=-4.37D-12 R=-7.28D-01 Trust test=-7.28D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.22576395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12855 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00689 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.617391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597322 2.605477 2 9 0 -3.552195 -0.914086 1.745984 3 9 0 -6.931271 -0.946167 -1.482592 4 8 0 -0.781812 0.289172 -1.229426 5 7 0 -2.155329 1.985559 0.792032 6 7 0 1.555547 -1.055264 0.244780 7 7 0 -1.943819 2.720315 -0.320343 8 7 0 -3.759612 3.467978 0.783475 9 7 0 8.629800 0.828568 -1.738319 10 6 0 -1.498920 -0.196722 -0.124170 11 6 0 -0.868844 -1.561531 0.269908 12 6 0 -1.356864 0.807935 1.038789 13 6 0 -2.968062 -0.400397 -0.484619 14 6 0 -0.773306 -2.487950 -0.938979 15 6 0 0.484339 -1.383571 0.891253 16 6 0 -3.928509 -0.752150 0.455807 17 6 0 -3.410410 -0.241549 -1.794937 18 6 0 2.646540 -0.947033 1.074618 19 6 0 -5.262377 -0.941256 0.156311 20 6 0 -4.740098 -0.422363 -2.148880 21 6 0 -3.247934 2.435171 1.424832 22 6 0 2.385732 -1.203360 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930783 3.596649 -0.276151 26 6 0 5.115888 -0.571095 1.249850 27 6 0 4.002992 -0.207987 -0.854859 28 6 0 6.321955 -0.210268 0.681423 29 6 0 5.204967 0.153667 -1.433402 30 6 0 6.373608 0.155434 -0.667377 31 6 0 7.618523 0.527032 -1.258894 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309787 1.097455 1.110590 34 1 0 -1.677502 0.381430 1.984436 35 1 0 -0.088051 -2.064641 -1.668711 36 1 0 -1.750475 -2.615724 -1.401888 37 1 0 -0.402012 -3.464956 -0.634797 38 1 0 -1.000101 1.231863 -1.316841 39 1 0 -2.680049 0.024171 -2.544449 40 1 0 -5.973703 -1.208758 0.922025 41 1 0 -5.077580 -0.298346 -3.166828 42 1 0 -3.619613 1.987752 2.331491 43 1 0 3.059519 -1.180700 3.232076 44 1 0 -3.048001 4.353596 -1.033112 45 1 0 5.093741 -0.861456 2.290917 46 1 0 3.092481 -0.211843 -1.435481 47 1 0 7.227143 -0.212507 1.271154 48 1 0 5.247037 0.436363 -2.475360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946628 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073115 4.828736 7 N 5.862487 4.479447 6.298300 2.843791 1.349808 8 N 7.011573 4.491316 5.888901 4.798320 2.184344 9 N 9.333277 12.789769 15.664035 9.440781 11.138237 10 C 3.794067 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130232 6.340579 2.383418 3.809134 12 C 3.550785 2.878360 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235072 9.913313 4.311660 5.633640 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378348 5.783903 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038301 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603869 11.055693 5.099750 6.617443 25 C 6.978952 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689042 12.358841 6.455209 7.721184 27 C 4.959418 8.021459 10.977115 4.825123 6.741574 28 C 6.071266 9.956278 13.448885 7.373214 8.757753 29 C 6.274978 9.377445 12.186071 5.991785 7.904578 30 C 6.752637 10.270819 13.375272 7.178705 8.844320 31 C 8.176438 11.657231 14.625896 8.403753 10.092660 32 H 2.792564 2.406218 6.044670 3.293906 4.038596 33 H 3.253352 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006353 5.443765 3.066997 5.113609 37 H 3.908465 4.700926 7.049416 3.819857 5.900684 38 H 5.137426 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925845 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645765 2.961085 5.841420 4.859879 2.124633 43 H 2.445002 6.781911 11.049841 6.068060 6.570666 44 H 7.934111 5.977128 6.585538 4.657650 3.120195 45 H 4.433386 8.663252 12.603470 6.945422 7.931026 46 H 4.880080 7.400444 10.050724 3.911984 6.109820 47 H 6.772713 10.812576 14.442370 8.405233 9.648412 48 H 7.094058 9.852408 12.296673 6.158006 8.238379 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834703 12.916016 0.000000 10 C 3.194211 2.957283 4.400519 10.307650 0.000000 11 C 2.476814 4.454006 5.823766 9.998490 1.554026 12 C 3.547407 2.418460 3.593634 10.365627 1.543370 13 C 4.628596 3.288602 4.147160 11.729983 1.526363 14 C 2.979501 5.373903 6.881711 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846166 2.558862 17 C 5.429853 3.619109 4.531086 12.087805 2.539147 18 C 1.374995 6.038771 7.785619 6.845785 4.380056 19 C 6.819450 4.964587 4.700317 14.132037 3.846636 20 C 6.765007 4.586845 4.969388 13.434566 3.828263 21 C 6.053849 2.197193 1.319030 12.396260 3.519278 22 C 2.308005 6.442329 7.885296 7.758006 4.737197 23 C 7.341410 5.155262 5.028917 14.374551 4.311337 24 C 2.445362 6.791888 8.700622 5.379526 5.486828 25 C 6.483735 1.320611 1.351415 11.976948 4.057462 26 C 3.731034 7.945964 9.762485 4.820352 6.766370 27 C 2.813730 6.650205 8.743848 4.823101 5.550231 28 C 4.860383 8.826940 10.732096 3.501497 7.862267 29 C 4.194768 7.676700 9.811365 3.503990 6.839515 30 C 5.050894 8.710834 10.759185 2.586587 7.899100 31 C 6.443941 9.855442 11.928218 1.159075 9.216245 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977129 2.711328 4.198532 9.386416 2.147920 34 H 3.942473 3.294436 3.912066 10.968104 2.193712 35 H 2.716929 5.306390 7.078379 9.185664 2.804510 36 H 4.009530 5.447975 6.769333 10.941958 2.747256 37 H 3.226811 6.382290 7.832658 10.061100 3.485011 38 H 3.768414 2.024623 4.126310 9.647554 1.926691 39 H 5.185099 3.571817 4.909210 11.367039 2.702149 40 H 7.561205 5.763771 5.176220 14.983005 4.705574 41 H 7.497358 5.199543 5.614903 13.827612 4.698394 42 H 6.355830 3.221359 2.146397 12.959752 3.911462 43 H 3.346880 7.271244 8.608507 7.731107 5.745604 44 H 7.216746 2.096394 2.142592 12.218600 4.891955 45 H 4.091828 8.317152 9.969866 5.620910 7.052496 46 H 2.428334 5.933414 8.088017 5.642346 4.775010 47 H 5.825006 9.759142 11.597094 3.479686 8.836931 48 H 4.821952 7.846588 10.046413 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063836 1.389456 3.861831 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371321 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501141 6.979109 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568706 4.715925 27 C 5.179959 5.774605 6.983530 5.293234 4.100222 28 C 7.328223 7.754271 9.364839 7.626025 5.958056 29 C 6.537152 7.042544 8.246549 6.554567 5.481920 30 C 7.501972 7.943359 9.359975 7.624934 6.283418 31 C 8.873259 9.269079 10.655299 8.922738 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941079 2.860608 3.749433 6.231319 5.502956 43 H 4.934725 5.316918 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334588 6.779750 8.538667 6.892021 4.845436 46 H 4.519083 5.192171 6.137578 4.513478 3.686331 47 H 8.268457 8.647571 10.346992 8.606364 6.854277 48 H 6.995147 7.489915 8.494178 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190243 6.804908 4.131270 4.812845 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215924 9.074608 25 C 4.521424 4.155540 7.319574 5.120150 4.788862 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057460 7.472845 2.471646 9.349182 8.840931 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370699 8.632012 3.747967 10.643840 9.987394 30 C 10.402829 9.856774 4.259227 11.716541 11.226894 31 C 11.743527 11.068668 5.686718 13.041328 12.426943 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594593 5.440141 5.706281 34 H 2.947667 4.204133 4.614100 4.235903 5.206715 35 H 4.580974 3.791790 4.031487 5.600567 4.956731 36 H 3.415812 2.923454 5.315200 4.191095 3.782416 37 H 4.580929 4.559248 4.307633 5.533359 5.510790 38 H 3.956533 2.865154 4.874901 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334766 4.694779 7.032593 4.001146 5.209402 43 H 7.531524 8.246991 2.209022 8.875338 9.505987 44 H 5.390808 4.671945 8.060211 5.861199 5.188248 45 H 9.207637 9.455109 2.734136 10.574124 10.798564 46 H 7.291310 6.512886 2.653293 8.536363 7.867817 47 H 11.198418 11.070651 4.643283 12.560337 12.448114 48 H 9.705408 8.710565 4.612886 10.921140 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847653 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216023 8.073958 0.000000 26 C 8.889419 3.026679 11.028801 1.398222 9.189542 27 C 8.047310 3.762479 9.668258 1.398191 7.930157 28 C 9.956595 4.405712 12.120125 2.416766 10.051006 29 C 9.210119 4.942931 10.891585 2.416757 8.909758 30 C 10.106859 5.207366 12.063347 2.792941 9.928077 31 C 11.354438 6.611673 13.326128 4.220453 11.030693 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243599 3.768911 6.091359 4.607984 3.877968 34 H 2.645235 4.380471 5.192242 5.889971 4.125361 35 H 6.308976 4.833281 5.727501 4.808714 6.486182 36 H 5.978651 5.788415 4.315965 6.336007 6.422927 37 H 6.866793 4.696291 5.918205 5.337366 7.509299 38 H 3.743991 5.581994 5.059067 5.562390 3.225334 39 H 4.678740 7.179794 3.365265 7.308237 4.239180 40 H 4.578302 8.487907 2.155553 9.943327 5.812652 41 H 5.648280 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800821 4.889299 8.190623 3.140515 43 H 7.491637 1.076197 9.758716 2.940265 8.427007 44 H 3.124390 8.493815 5.744405 8.685449 1.076893 45 H 9.011182 2.731424 11.279802 2.155349 9.531922 46 H 7.442374 4.017645 8.758568 2.137561 7.219998 47 H 10.805603 5.067550 13.111053 3.397110 10.958435 48 H 9.558832 5.880369 11.036008 3.397147 9.038842 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678151 4.916018 6.773059 6.146149 6.979709 34 H 6.899063 6.377854 8.126455 7.687774 8.479596 35 H 6.150582 4.565758 7.074603 5.743893 6.905392 36 H 7.639317 6.260896 8.677012 7.486568 8.615077 37 H 6.509496 5.482730 7.585325 6.720894 7.682272 38 H 6.873419 5.226618 7.725627 6.299124 7.480113 39 H 8.690666 6.897220 9.565422 7.963961 9.247125 40 H 11.112746 10.182991 12.338480 11.505082 12.523710 41 H 11.112526 9.370707 12.031883 10.437426 11.729573 42 H 9.166603 8.548579 10.314494 9.767881 10.593161 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803753 8.399781 10.562413 9.268825 10.321097 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294452 3.328526 0.000000 34 H 9.846647 2.571640 1.773962 0.000000 35 H 8.141007 3.051660 4.215748 4.674944 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980782 2.482550 4.885742 4.825136 1.768737 38 H 8.647590 4.021465 2.527255 3.475707 3.438399 39 H 10.390673 4.256083 4.486579 4.652262 3.442166 40 H 13.875085 4.513952 6.118343 4.702634 6.487322 41 H 12.865166 5.744477 6.555640 6.209521 5.500869 42 H 11.887820 4.687314 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587257 5.141617 5.891202 44 H 11.334386 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867591 6.891185 6.631537 46 H 4.589354 5.530704 4.446591 5.899199 3.688230 47 H 2.664815 8.941153 7.651608 8.952890 8.098473 48 H 2.666825 8.004645 6.646381 8.236628 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023011 4.583691 2.405778 0.000000 40 H 5.021532 6.209498 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214804 6.991698 4.554507 5.339778 4.212601 43 H 6.831469 5.670338 6.556952 8.231804 9.323960 44 H 7.098662 8.263756 3.744277 4.600376 6.581951 45 H 7.972300 6.748431 7.384634 9.197658 11.157187 46 H 5.406847 4.841004 4.341382 5.882824 9.420582 47 H 9.670483 8.509705 8.744797 10.619195 13.242989 48 H 7.709264 7.107722 6.403259 7.938096 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389269 7.447210 0.000000 44 H 5.505679 4.152652 9.280198 0.000000 45 H 11.556810 9.167452 2.264013 10.224183 0.000000 46 H 8.351943 8.005030 4.767165 7.662288 4.279378 47 H 13.080874 11.118344 4.706559 11.477697 2.452031 48 H 10.373796 10.204416 6.322575 9.286143 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335117640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936758114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2325 2218. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000003224 -0.000001869 2 9 0.000000122 -0.000003708 -0.000001486 3 9 0.000000366 -0.000000410 -0.000001940 4 8 -0.000000049 0.000001423 0.000000472 5 7 -0.000001018 -0.000001938 0.000002959 6 7 0.000000160 0.000000247 -0.000001113 7 7 -0.000000848 -0.000000066 0.000003818 8 7 -0.000001242 -0.000002369 0.000004873 9 7 -0.000000269 0.000005447 0.000002235 10 6 0.000000063 -0.000000397 -0.000000182 11 6 0.000000483 -0.000000698 -0.000002154 12 6 -0.000000473 -0.000002061 0.000001119 13 6 0.000000093 -0.000000432 -0.000000607 14 6 0.000000944 0.000001098 -0.000003403 15 6 0.000000586 -0.000001168 -0.000001956 16 6 0.000000284 -0.000002010 -0.000001392 17 6 0.000000226 0.000001313 -0.000000529 18 6 0.000000175 -0.000000449 -0.000000954 19 6 0.000000125 -0.000002112 -0.000001857 20 6 0.000000311 0.000001312 -0.000000962 21 6 -0.000001040 -0.000003258 0.000003063 22 6 0.000000078 -0.000002720 -0.000001222 23 6 0.000000521 -0.000000405 -0.000001245 24 6 0.000000114 0.000000741 -0.000000295 25 6 -0.000001431 -0.000000801 0.000004644 26 6 0.000000059 0.000000100 -0.000000129 27 6 0.000000071 0.000002588 0.000000318 28 6 -0.000000114 0.000001287 0.000000557 29 6 0.000000062 0.000003852 0.000000882 30 6 -0.000000059 0.000003180 0.000001033 31 6 0.000000148 0.000004656 0.000001588 32 1 0.000000570 -0.000001992 -0.000002771 33 1 -0.000000533 -0.000001671 0.000001657 34 1 -0.000000356 -0.000003353 0.000000518 35 1 0.000000858 0.000002302 -0.000002738 36 1 0.000001029 0.000001340 -0.000003702 37 1 0.000001269 0.000000738 -0.000004752 38 1 -0.000000286 0.000001515 0.000001784 39 1 0.000000229 0.000002611 -0.000000114 40 1 0.000000366 -0.000003434 -0.000002146 41 1 0.000000380 0.000002634 -0.000000795 42 1 -0.000000960 -0.000004578 0.000002484 43 1 0.000000065 -0.000003459 -0.000001180 44 1 -0.000001526 0.000000418 0.000005946 45 1 0.000000040 -0.000001365 -0.000000516 46 1 0.000000181 0.000003117 0.000000161 47 1 -0.000000071 0.000000815 0.000000616 48 1 0.000000057 0.000005347 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001942 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 0.000000047 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.41D-11 DEPred=-1.62D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.40160797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 -0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 0.00000 -0.00000 -0.00000 0.01590 D10 -1.01677 -0.00000 0.00000 -0.00001 -0.00001 -1.01679 D11 1.05601 -0.00000 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 0.00000 -0.00006 -0.00006 -3.03082 D90 0.11122 -0.00000 0.00000 -0.00006 -0.00006 0.11116 D91 0.11732 -0.00000 0.00000 -0.00006 -0.00006 0.11726 D92 -3.02388 -0.00000 0.00000 -0.00006 -0.00006 -3.02394 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00689 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.026317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597298 2.605473 2 9 0 -3.552198 -0.914114 1.745975 3 9 0 -6.931265 -0.946172 -1.482611 4 8 0 -0.781813 0.289198 -1.229411 5 7 0 -2.155349 1.985556 0.792057 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943828 2.720332 -0.320303 8 7 0 -3.759644 3.467961 0.783499 9 7 0 8.629821 0.828510 -1.738336 10 6 0 -1.498922 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269902 12 6 0 -1.356879 0.807934 1.038807 13 6 0 -2.968062 -0.400391 -0.484619 14 6 0 -0.773300 -2.487928 -0.938993 15 6 0 0.484344 -1.383561 0.891247 16 6 0 -3.928509 -0.752164 0.455799 17 6 0 -3.410408 -0.241526 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262375 -0.941275 0.156296 20 6 0 -4.740094 -0.422343 -2.148885 21 6 0 -3.247968 2.435148 1.424846 22 6 0 2.385734 -1.203344 2.393205 23 6 0 -5.644068 -0.769091 -1.162321 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276114 26 6 0 5.115882 -0.571025 1.249863 27 6 0 4.003015 -0.208067 -0.854887 28 6 0 6.321953 -0.210212 0.681434 29 6 0 5.204994 0.153572 -1.433431 30 6 0 6.373622 0.155406 -0.667387 31 6 0 7.618540 0.526989 -1.258908 32 1 0 -1.530330 -1.997879 1.019771 33 1 0 -0.309804 1.097460 1.110617 34 1 0 -1.677519 0.381418 1.984449 35 1 0 -0.088050 -2.064608 -1.668724 36 1 0 -1.750470 -2.615704 -1.401900 37 1 0 -0.401999 -3.464935 -0.634822 38 1 0 -1.000099 1.231891 -1.316812 39 1 0 -2.680046 0.024209 -2.544443 40 1 0 -5.973701 -1.208792 0.922005 41 1 0 -5.077575 -0.298313 -3.166832 42 1 0 -3.619657 1.987710 2.331492 43 1 0 3.059521 -1.180686 3.232072 44 1 0 -3.048015 4.353614 -1.033064 45 1 0 5.093724 -0.861316 2.290949 46 1 0 3.092514 -0.211974 -1.435524 47 1 0 7.227130 -0.212398 1.271181 48 1 0 5.247076 0.436204 -2.475407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946610 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828753 7 N 5.862464 4.479459 6.298312 2.843795 1.349808 8 N 7.011558 4.491322 5.888888 4.798314 2.184344 9 N 9.333279 12.789790 15.664044 9.440800 11.138291 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550768 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172315 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311658 5.633652 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344468 4.101569 2.349372 4.125495 4.596523 21 C 5.788271 3.378349 5.783884 4.210950 1.340287 22 C 1.712068 5.980100 10.094283 5.038291 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603880 11.055696 5.099755 6.617467 25 C 6.978932 4.982170 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455198 7.721172 27 C 4.959420 8.021485 10.977127 4.825155 6.741651 28 C 6.071266 9.956283 13.448885 7.373210 8.757755 29 C 6.274981 9.377472 12.186084 5.991817 7.904658 30 C 6.752639 10.270837 13.375279 7.178720 8.844364 31 C 8.176440 11.657251 14.625904 8.403770 10.092710 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253328 3.868233 7.398987 2.520279 2.072735 34 H 3.180013 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998412 6.936506 2.492931 5.170396 36 H 4.823353 4.006338 5.443756 3.067003 5.113607 37 H 3.908481 4.700918 7.049413 3.819857 5.900684 38 H 5.137403 4.527605 6.320615 0.971575 2.519909 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645757 2.961075 5.841386 4.859870 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570664 44 H 7.934090 5.977141 6.585548 4.657650 3.120195 45 H 4.433385 8.663241 12.603464 6.945397 7.930978 46 H 4.880084 7.400482 10.050742 3.912041 6.109936 47 H 6.772712 10.812574 14.442367 8.405220 9.648393 48 H 7.094061 9.852443 12.296690 6.158053 8.238489 6 7 8 9 10 6 N 0.000000 7 N 5.178808 0.000000 8 N 7.000075 2.252669 0.000000 9 N 7.584628 10.834752 12.916083 0.000000 10 C 3.194218 2.957288 4.400515 10.307670 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547426 2.418461 3.593634 10.365670 1.543369 13 C 4.628601 3.288612 4.147153 11.729999 1.526363 14 C 2.979497 5.373908 6.881704 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524482 16 C 5.496483 4.074250 4.236195 12.846182 2.558862 17 C 5.429856 3.619116 4.531069 12.087816 2.539147 18 C 1.374995 6.038774 7.785633 6.845787 4.380060 19 C 6.819454 4.964601 4.700313 14.132052 3.846636 20 C 6.765008 4.586853 4.969369 13.434575 3.828263 21 C 6.053867 2.197193 1.319030 12.396325 3.519272 22 C 2.308005 6.442318 7.885297 7.758008 4.737194 23 C 7.341412 5.155273 5.028904 14.374562 4.311337 24 C 2.445363 6.791904 8.700650 5.379527 5.486837 25 C 6.483748 1.320611 1.351415 11.977007 4.057462 26 C 3.731037 7.945940 9.762473 4.820352 6.766365 27 C 2.813728 6.650281 8.743933 4.823101 5.550262 28 C 4.860386 8.826930 10.732100 3.501498 7.862268 29 C 4.194767 7.676781 9.811457 3.503990 6.839545 30 C 5.050896 8.710871 10.759237 2.586587 7.899116 31 C 6.443943 9.855487 11.928279 1.159075 9.216264 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977152 2.711324 4.198533 9.386467 2.147921 34 H 3.942494 3.294437 3.912067 10.968148 2.193712 35 H 2.716927 5.306392 7.078370 9.185655 2.804508 36 H 4.009528 5.447983 6.769323 10.941949 2.747256 37 H 3.226799 6.382294 7.832653 10.061072 3.485010 38 H 3.768415 2.024626 4.126306 9.647577 1.926692 39 H 5.185101 3.571819 4.909190 11.367049 2.702150 40 H 7.561208 5.763786 5.176219 14.983019 4.705573 41 H 7.497359 5.199549 5.614879 13.827618 4.698394 42 H 6.355850 3.221359 2.146397 12.959820 3.911452 43 H 3.346880 7.271231 8.608509 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218658 4.891958 45 H 4.091834 8.317089 9.969813 5.620910 7.052478 46 H 2.428329 5.933538 8.088143 5.642345 4.775059 47 H 5.825009 9.759108 11.597072 3.479687 8.836924 48 H 4.821949 7.846707 10.046543 3.484271 7.171989 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479012 17 C 3.530654 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371333 5.852676 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872740 5.810383 20 C 4.704770 4.808441 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429969 5.995698 5.366322 22 C 3.902430 4.459460 6.131046 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501164 6.979115 5.285139 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621383 8.269685 6.568719 4.715927 27 C 5.179958 5.774669 6.983552 5.293206 4.100221 28 C 7.328226 7.754276 9.364839 7.626033 5.958057 29 C 6.537152 7.042608 8.246573 6.554540 5.481920 30 C 7.501974 7.943396 9.359988 7.624925 6.283419 31 C 8.873261 9.269120 10.655313 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538924 4.878436 40 H 5.158417 5.039432 3.415549 5.669540 6.460483 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749412 6.231305 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779715 8.538654 6.892051 4.845440 46 H 4.519080 5.192266 6.137614 4.513428 3.686330 47 H 8.268460 8.647560 10.346986 8.606381 6.854279 48 H 6.995145 7.490000 8.494211 6.867026 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190223 6.804926 4.131258 4.812822 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215931 9.074610 25 C 4.521431 4.155536 7.319580 5.120159 4.788858 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057482 7.472861 2.471646 9.349200 8.840944 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370722 8.632030 3.747968 10.643860 9.987408 30 C 10.402843 9.856783 4.259228 11.716552 11.226901 31 C 11.743543 11.068679 5.686719 13.041342 12.426952 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455206 3.594608 5.440140 5.706279 34 H 2.947666 4.204130 4.614118 4.235900 5.206711 35 H 4.580964 3.791783 4.031489 5.600555 4.956722 36 H 3.415799 2.923456 5.315200 4.191082 3.782415 37 H 4.580923 4.559249 4.307628 5.533352 5.510791 38 H 3.956540 2.865162 4.874893 5.005966 4.173296 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334745 4.694751 7.032615 4.001119 5.209368 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390820 4.671947 8.060214 5.861213 5.188251 45 H 9.207626 9.455097 2.734138 10.574116 10.798555 46 H 7.291343 6.512914 2.653294 8.536390 7.867839 47 H 11.198415 11.070644 4.643284 12.560334 12.448108 48 H 9.705439 8.710590 4.612886 10.921166 10.029321 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764649 8.792500 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083976 7.644004 5.216025 8.073978 0.000000 26 C 8.889414 3.026676 11.028798 1.398222 9.189520 27 C 8.047392 3.762483 9.668272 1.398191 7.930240 28 C 9.956604 4.405711 12.120125 2.416767 10.051000 29 C 9.210207 4.942935 10.891600 2.416757 8.909847 30 C 10.106911 5.207368 12.063355 2.792942 9.928121 31 C 11.354497 6.611675 13.326137 4.220454 11.030746 32 H 4.771383 4.225301 4.816044 5.677279 5.910961 33 H 3.243602 3.768906 6.091357 4.608012 3.877967 34 H 2.645235 4.380477 5.192238 5.889997 4.125361 35 H 6.308967 4.833286 5.727490 4.808713 6.486178 36 H 5.978637 5.788417 4.315957 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337353 7.509299 38 H 3.743986 5.581976 5.059076 5.562391 3.225333 39 H 4.678719 7.179790 3.365266 7.308238 4.239170 40 H 4.578294 8.487910 2.155553 9.943333 5.812663 41 H 5.648254 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800834 4.889266 8.190659 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426999 44 H 3.124390 8.493805 5.744415 8.685466 1.076893 45 H 9.011139 2.731419 11.279794 2.155350 9.531858 46 H 7.442492 4.017651 8.758590 2.137561 7.220126 47 H 10.805591 5.067547 13.111048 3.397111 10.958402 48 H 9.558950 5.880373 11.036030 3.397147 9.038972 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678143 4.916098 6.773065 6.146227 6.979753 34 H 6.899063 6.377914 8.126464 7.687835 8.479634 35 H 6.150598 4.565730 7.074614 5.743867 6.905386 36 H 7.639330 6.260873 8.677021 7.486546 8.615070 37 H 6.509513 5.482678 7.585332 6.720844 7.682250 38 H 6.873394 5.226663 7.725612 6.299171 7.480129 39 H 8.690659 6.897236 9.565418 7.963978 9.247132 40 H 11.112745 10.183009 12.338482 11.505101 12.523721 41 H 11.112521 9.370718 12.031880 10.437437 11.729578 42 H 9.166607 8.548659 10.314512 9.767967 10.593217 43 H 2.920524 4.305740 4.253356 5.305679 5.289064 44 H 9.803726 8.399864 10.562401 9.268916 10.321139 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294500 3.328523 0.000000 34 H 9.846689 2.571639 1.773962 0.000000 35 H 8.140999 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980757 2.482551 4.885745 4.825139 1.768737 38 H 8.647611 4.021465 2.527249 3.475705 3.438399 39 H 10.390682 4.256090 4.486577 4.652259 3.442163 40 H 13.875098 4.513952 6.118341 4.702631 6.487309 41 H 12.865172 5.744485 6.555638 6.209517 5.500862 42 H 11.887883 4.687304 3.638435 2.544113 6.700392 43 H 6.623422 5.160312 4.587251 5.141623 5.891207 44 H 11.334437 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867547 6.891158 6.631569 46 H 4.589354 5.530698 4.446709 5.899283 3.688174 47 H 2.664816 8.941156 7.651594 8.952885 8.098494 48 H 2.666825 8.004640 6.646483 8.236706 5.947131 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023021 4.583697 2.405784 0.000000 40 H 5.021516 6.209489 5.975446 4.938088 0.000000 41 H 4.422094 6.188665 4.731798 2.497906 4.283761 42 H 6.214781 6.991686 4.554500 5.339751 4.212577 43 H 6.831471 5.670342 6.556934 8.231799 9.323963 44 H 7.098666 8.263758 3.744279 4.600371 6.581967 45 H 7.972328 6.748476 7.384587 9.197645 11.157179 46 H 5.406806 4.840919 4.341465 5.882851 9.420608 47 H 9.670500 8.509727 8.744769 10.619186 13.242986 48 H 7.709229 7.107649 6.403331 7.938121 11.838676 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505679 4.152652 9.280186 0.000000 45 H 11.556802 9.167420 2.263999 10.224112 0.000000 46 H 8.351960 8.005140 4.767173 7.662419 4.279379 47 H 13.080868 11.118342 4.706554 11.477657 2.452029 48 H 10.373813 10.204528 6.322582 9.286279 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328668163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930308583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3377. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3002 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000003600 -0.000002160 2 9 0.000000094 -0.000003748 -0.000001489 3 9 0.000000538 -0.000000401 -0.000001821 4 8 0.000000007 0.000001477 0.000000490 5 7 -0.000000574 -0.000001819 0.000002464 6 7 0.000000478 0.000000174 -0.000001211 7 7 -0.000001173 -0.000000458 0.000003727 8 7 -0.000001484 -0.000002497 0.000004366 9 7 -0.000000032 0.000005630 0.000002168 10 6 0.000000025 -0.000000326 -0.000000384 11 6 0.000000510 -0.000000692 -0.000002076 12 6 -0.000000402 -0.000001815 0.000001182 13 6 0.000000215 -0.000000339 -0.000000822 14 6 0.000000948 0.000000967 -0.000003427 15 6 0.000000116 -0.000000966 -0.000001512 16 6 0.000000090 -0.000002090 -0.000001212 17 6 0.000000229 0.000001274 -0.000000546 18 6 0.000000226 -0.000000692 -0.000000830 19 6 0.000000434 -0.000002102 -0.000001535 20 6 0.000000369 0.000001321 -0.000000880 21 6 -0.000001101 -0.000003088 0.000003426 22 6 0.000000224 -0.000002255 -0.000001389 23 6 0.000000175 -0.000000376 -0.000001791 24 6 0.000000094 0.000000686 -0.000000194 25 6 -0.000001148 -0.000000517 0.000005185 26 6 0.000000012 0.000000050 -0.000000122 27 6 0.000000185 0.000002682 0.000000234 28 6 0.000000055 0.000001322 0.000000461 29 6 0.000000029 0.000003908 0.000000927 30 6 -0.000000003 0.000003257 0.000001033 31 6 -0.000000367 0.000004317 0.000001759 32 1 0.000000574 -0.000001970 -0.000002846 33 1 -0.000000560 -0.000001672 0.000001671 34 1 -0.000000405 -0.000003430 0.000000533 35 1 0.000000888 0.000002318 -0.000002769 36 1 0.000001054 0.000001339 -0.000003686 37 1 0.000001263 0.000000758 -0.000004745 38 1 -0.000000404 0.000001450 0.000001782 39 1 0.000000191 0.000002603 -0.000000046 40 1 0.000000226 -0.000003439 -0.000002153 41 1 0.000000401 0.000002609 -0.000000765 42 1 -0.000001026 -0.000004570 0.000002685 43 1 0.000000037 -0.000003424 -0.000001194 44 1 -0.000001462 0.000000286 0.000005968 45 1 0.000000031 -0.000001423 -0.000000550 46 1 0.000000190 0.000003132 0.000000188 47 1 -0.000000118 0.000000788 0.000000576 48 1 0.000000057 0.000005364 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005968 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.18D-11 DEPred=-2.03D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.27083454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42890 0.57110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -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 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.388154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605475 2 9 0 -3.552196 -0.914097 1.745980 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289183 -1.229420 5 7 0 -2.155337 1.985558 0.792043 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943822 2.720322 -0.320326 8 7 0 -3.759625 3.467971 0.783485 9 7 0 8.629809 0.828544 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269906 12 6 0 -1.356870 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487941 -0.938985 15 6 0 0.484341 -1.383567 0.891250 16 6 0 -3.928509 -0.752155 0.455803 17 6 0 -3.410410 -0.241539 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941264 0.156305 20 6 0 -4.740096 -0.422355 -2.148882 21 6 0 -3.247948 2.435162 1.424838 22 6 0 2.385732 -1.203354 2.393208 23 6 0 -5.644071 -0.769090 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930790 3.596652 -0.276135 26 6 0 5.115885 -0.571065 1.249856 27 6 0 4.003002 -0.208021 -0.854871 28 6 0 6.321954 -0.210244 0.681428 29 6 0 5.204979 0.153627 -1.433414 30 6 0 6.373614 0.155422 -0.667381 31 6 0 7.618530 0.527014 -1.258900 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309794 1.097457 1.110601 34 1 0 -1.677509 0.381425 1.984441 35 1 0 -0.088051 -2.064627 -1.668716 36 1 0 -1.750474 -2.615716 -1.401893 37 1 0 -0.402007 -3.464947 -0.634808 38 1 0 -1.000100 1.231875 -1.316829 39 1 0 -2.680048 0.024187 -2.544446 40 1 0 -5.973702 -1.208772 0.922017 41 1 0 -5.077578 -0.298332 -3.166829 42 1 0 -3.619631 1.987734 2.331491 43 1 0 3.059520 -1.180695 3.232074 44 1 0 -3.048006 4.353604 -1.033092 45 1 0 5.093734 -0.861396 2.290931 46 1 0 3.092495 -0.211899 -1.435499 47 1 0 7.227138 -0.212460 1.271166 48 1 0 5.247053 0.436296 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828743 7 N 5.862478 4.479452 6.298306 2.843793 1.349808 8 N 7.011567 4.491319 5.888896 4.798317 2.184344 9 N 9.333278 12.789778 15.664039 9.440789 11.138259 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550778 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617453 25 C 6.978944 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455205 7.721178 27 C 4.959419 8.021470 10.977120 4.825136 6.741606 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377457 12.186077 5.991799 7.904611 30 C 6.752638 10.270827 13.375275 7.178711 8.844338 31 C 8.176439 11.657239 14.625900 8.403760 10.092680 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253342 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819857 5.900684 38 H 5.137416 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645762 2.961080 5.841405 4.859874 2.124632 43 H 2.445002 6.781912 11.049842 6.068056 6.570665 44 H 7.934102 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663247 12.603468 6.945411 7.931005 46 H 4.880082 7.400460 10.050732 3.912008 6.109869 47 H 6.772712 10.812575 14.442369 8.405227 9.648403 48 H 7.094059 9.852423 12.296680 6.158026 8.238425 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834723 12.916043 0.000000 10 C 3.194214 2.957285 4.400518 10.307659 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547415 2.418461 3.593634 10.365645 1.543370 13 C 4.628598 3.288606 4.147157 11.729990 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846173 2.558862 17 C 5.429854 3.619113 4.531078 12.087809 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964593 4.700315 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434570 3.828263 21 C 6.053856 2.197193 1.319030 12.396287 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791894 8.700633 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976972 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650237 8.743884 4.823101 5.550244 28 C 4.860384 8.826935 10.732097 3.501497 7.862267 29 C 4.194768 7.676734 9.811403 3.503990 6.839528 30 C 5.050895 8.710849 10.759206 2.586587 7.899106 31 C 6.443942 9.855460 11.928243 1.159075 9.216253 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977138 2.711326 4.198532 9.386437 2.147920 34 H 3.942482 3.294437 3.912066 10.968123 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447979 6.769329 10.941955 2.747256 37 H 3.226806 6.382292 7.832656 10.061089 3.485010 38 H 3.768415 2.024624 4.126308 9.647563 1.926691 39 H 5.185100 3.571818 4.909202 11.367043 2.702149 40 H 7.561206 5.763777 5.176220 14.983011 4.705574 41 H 7.497358 5.199546 5.614893 13.827615 4.698394 42 H 6.355839 3.221359 2.146397 12.959781 3.911457 43 H 3.346880 7.271239 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218624 4.891956 45 H 4.091831 8.317125 9.969843 5.620910 7.052488 46 H 2.428332 5.933466 8.088070 5.642346 4.775031 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846638 10.046468 3.484270 7.171965 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995703 5.366319 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501150 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774632 6.983539 5.293222 4.100222 28 C 7.328224 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042571 8.246559 6.554556 5.481920 30 C 7.501973 7.943374 9.359980 7.624930 6.283419 31 C 8.873260 9.269096 10.655305 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779734 8.538662 6.892034 4.845438 46 H 4.519082 5.192211 6.137593 4.513457 3.686331 47 H 8.268458 8.647566 10.346989 8.606372 6.854278 48 H 6.995146 7.489951 8.494192 6.867049 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319576 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370709 8.632020 3.747967 10.643849 9.987400 30 C 10.402835 9.856778 4.259227 11.716546 11.226897 31 C 11.743534 11.068673 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415806 2.923454 5.315200 4.191090 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032602 4.001134 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060212 5.861205 5.188250 45 H 9.207632 9.455104 2.734137 10.574120 10.798560 46 H 7.291324 6.512898 2.653293 8.536375 7.867827 47 H 11.198417 11.070648 4.643284 12.560335 12.448111 48 H 9.705421 8.710576 4.612886 10.921151 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847666 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216024 8.073966 0.000000 26 C 8.889417 3.026678 11.028800 1.398222 9.189532 27 C 8.047345 3.762481 9.668264 1.398191 7.930192 28 C 9.956598 4.405712 12.120125 2.416767 10.051003 29 C 9.210156 4.942933 10.891592 2.416757 8.909795 30 C 10.106881 5.207367 12.063350 2.792942 9.928095 31 C 11.354462 6.611674 13.326132 4.220453 11.030714 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607996 3.877968 34 H 2.645235 4.380473 5.192240 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581986 5.059071 5.562390 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239176 40 H 4.578299 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190638 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744410 8.685456 1.076893 45 H 9.011163 2.731422 11.279798 2.155349 9.531894 46 H 7.442424 4.017648 8.758577 2.137561 7.220052 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558881 5.880370 11.036017 3.397147 9.038897 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916052 6.773061 6.146182 6.979727 34 H 6.899062 6.377879 8.126458 7.687800 8.479612 35 H 6.150589 4.565747 7.074608 5.743882 6.905390 36 H 7.639323 6.260887 8.677016 7.486559 8.615074 37 H 6.509504 5.482708 7.585329 6.720873 7.682263 38 H 6.873408 5.226637 7.725620 6.299144 7.480119 39 H 8.690663 6.897227 9.565420 7.963968 9.247128 40 H 11.112745 10.182998 12.338481 11.505090 12.523715 41 H 11.112524 9.370712 12.031882 10.437431 11.729575 42 H 9.166605 8.548613 10.314501 9.767917 10.593184 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803741 8.399816 10.562407 9.268863 10.321114 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294472 3.328525 0.000000 34 H 9.846665 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825137 1.768737 38 H 8.647599 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652261 3.442164 40 H 13.875090 4.513952 6.118342 4.702632 6.487317 41 H 12.865168 5.744480 6.555639 6.209519 5.500866 42 H 11.887846 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891204 44 H 11.334407 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867572 6.891173 6.631551 46 H 4.589354 5.530701 4.446641 5.899234 3.688207 47 H 2.664816 8.941155 7.651602 8.952888 8.098482 48 H 2.666825 8.004643 6.646424 8.236661 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831469 5.670339 6.556945 8.231802 9.323961 44 H 7.098664 8.263757 3.744278 4.600374 6.581958 45 H 7.972312 6.748450 7.384614 9.197652 11.157183 46 H 5.406830 4.840968 4.341417 5.882835 9.420593 47 H 9.670490 8.509715 8.744785 10.619191 13.242987 48 H 7.709250 7.107692 6.403289 7.938107 11.838662 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505680 4.152652 9.280193 0.000000 45 H 11.556806 9.167438 2.264007 10.224152 0.000000 46 H 8.351950 8.005076 4.767168 7.662343 4.279379 47 H 13.080872 11.118343 4.706557 11.477680 2.452030 48 H 10.373803 10.204463 6.322578 9.286200 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332422470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934062921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3577 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 753. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003393 -0.000001988 2 9 0.000000107 -0.000003719 -0.000001521 3 9 0.000000449 -0.000000404 -0.000001890 4 8 -0.000000018 0.000001426 0.000000478 5 7 -0.000000932 -0.000001880 0.000002814 6 7 0.000000273 0.000000204 -0.000001186 7 7 -0.000000905 -0.000000261 0.000003752 8 7 -0.000001370 -0.000002531 0.000004722 9 7 -0.000000186 0.000005515 0.000002214 10 6 0.000000042 -0.000000369 -0.000000250 11 6 0.000000461 -0.000000694 -0.000002136 12 6 -0.000000439 -0.000001963 0.000001146 13 6 0.000000142 -0.000000398 -0.000000656 14 6 0.000000953 0.000001046 -0.000003415 15 6 0.000000418 -0.000001064 -0.000001763 16 6 0.000000152 -0.000002053 -0.000001320 17 6 0.000000246 0.000001300 -0.000000524 18 6 0.000000148 -0.000000560 -0.000000939 19 6 0.000000310 -0.000002100 -0.000001729 20 6 0.000000300 0.000001312 -0.000000934 21 6 -0.000001037 -0.000003162 0.000003209 22 6 0.000000118 -0.000002526 -0.000001214 23 6 0.000000368 -0.000000407 -0.000001423 24 6 0.000000168 0.000000730 -0.000000246 25 6 -0.000001319 -0.000000625 0.000004870 26 6 0.000000051 0.000000084 -0.000000105 27 6 0.000000107 0.000002627 0.000000250 28 6 -0.000000047 0.000001311 0.000000517 29 6 0.000000068 0.000003870 0.000000899 30 6 -0.000000018 0.000003222 0.000001014 31 6 -0.000000076 0.000004509 0.000001666 32 1 0.000000577 -0.000001980 -0.000002805 33 1 -0.000000548 -0.000001670 0.000001662 34 1 -0.000000371 -0.000003374 0.000000496 35 1 0.000000867 0.000002305 -0.000002747 36 1 0.000001043 0.000001338 -0.000003694 37 1 0.000001267 0.000000743 -0.000004749 38 1 -0.000000343 0.000001508 0.000001777 39 1 0.000000225 0.000002617 -0.000000102 40 1 0.000000314 -0.000003434 -0.000002167 41 1 0.000000388 0.000002628 -0.000000801 42 1 -0.000000970 -0.000004546 0.000002523 43 1 0.000000058 -0.000003442 -0.000001188 44 1 -0.000001495 0.000000374 0.000005935 45 1 0.000000031 -0.000001381 -0.000000533 46 1 0.000000179 0.000003112 0.000000175 47 1 -0.000000092 0.000000812 0.000000601 48 1 0.000000057 0.000005344 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.77D-11 DEPred=-2.39D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.61018349D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 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R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.212649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597302 2.605473 2 9 0 -3.552197 -0.914112 1.745976 3 9 0 -6.931266 -0.946172 -1.482609 4 8 0 -0.781813 0.289195 -1.229413 5 7 0 -2.155347 1.985556 0.792055 6 7 0 1.555551 -1.055259 0.244775 7 7 0 -1.943828 2.720330 -0.320307 8 7 0 -3.759641 3.467963 0.783498 9 7 0 8.629819 0.828516 -1.738333 10 6 0 -1.498922 -0.196712 -0.124164 11 6 0 -0.868841 -1.561522 0.269903 12 6 0 -1.356877 0.807934 1.038805 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487930 -0.938992 15 6 0 0.484343 -1.383561 0.891247 16 6 0 -3.928509 -0.752162 0.455799 17 6 0 -3.410409 -0.241528 -1.794936 18 6 0 2.646544 -0.947024 1.074613 19 6 0 -5.262376 -0.941273 0.156298 20 6 0 -4.740095 -0.422346 -2.148885 21 6 0 -3.247963 2.435151 1.424845 22 6 0 2.385733 -1.203345 2.393206 23 6 0 -5.644069 -0.769091 -1.162319 24 6 0 3.940038 -0.573321 0.493284 25 6 0 -2.930800 3.596655 -0.276117 26 6 0 5.115883 -0.571032 1.249862 27 6 0 4.003013 -0.208059 -0.854884 28 6 0 6.321953 -0.210218 0.681433 29 6 0 5.204992 0.153582 -1.433428 30 6 0 6.373621 0.155409 -0.667386 31 6 0 7.618539 0.526993 -1.258906 32 1 0 -1.530331 -1.997879 1.019771 33 1 0 -0.309802 1.097460 1.110613 34 1 0 -1.677517 0.381420 1.984447 35 1 0 -0.088050 -2.064612 -1.668723 36 1 0 -1.750471 -2.615706 -1.401900 37 1 0 -0.402000 -3.464937 -0.634820 38 1 0 -1.000100 1.231888 -1.316816 39 1 0 -2.680047 0.024206 -2.544443 40 1 0 -5.973701 -1.208789 0.922008 41 1 0 -5.077576 -0.298316 -3.166831 42 1 0 -3.619651 1.987715 2.331493 43 1 0 3.059520 -1.180687 3.232072 44 1 0 -3.048014 4.353612 -1.033069 45 1 0 5.093725 -0.861330 2.290946 46 1 0 3.092511 -0.211961 -1.435519 47 1 0 7.227132 -0.212408 1.271179 48 1 0 5.247072 0.436219 -2.475402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534362 4.239801 6.277421 0.000000 5 N 4.946612 3.356967 6.048018 2.974990 0.000000 6 N 2.557928 5.325657 8.661514 3.073118 4.828751 7 N 5.862467 4.479458 6.298311 2.843794 1.349808 8 N 7.011560 4.491322 5.888890 4.798315 2.184344 9 N 9.333278 12.789788 15.664044 9.440799 11.138286 10 C 3.794057 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550770 2.878361 6.364607 2.396790 1.444033 13 C 4.967946 2.362345 4.123208 2.410380 2.825447 14 C 3.952967 4.172316 6.371270 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235078 9.913315 4.311659 5.633651 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788272 3.378349 5.783887 4.210951 1.340288 22 C 1.712068 5.980099 10.094283 5.038292 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603878 11.055696 5.099755 6.617465 25 C 6.978935 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455200 7.721173 27 C 4.959420 8.021483 10.977126 4.825152 6.741643 28 C 6.071266 9.956282 13.448885 7.373211 8.757755 29 C 6.274981 9.377470 12.186083 5.991815 7.904650 30 C 6.752638 10.270835 13.375278 7.178719 8.844360 31 C 8.176440 11.657249 14.625904 8.403769 10.092705 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253331 3.868233 7.398987 2.520279 2.072735 34 H 3.180015 2.291222 6.433106 3.337617 2.055085 35 H 4.377392 4.998413 6.936508 2.492932 5.170397 36 H 4.823352 4.006340 5.443758 3.067002 5.113607 37 H 3.908478 4.700919 7.049413 3.819857 5.900684 38 H 5.137406 4.527605 6.320614 0.971575 2.519910 39 H 6.387572 4.477586 4.487982 2.324396 3.905692 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424783 42 H 5.645758 2.961078 5.841392 4.859871 2.124632 43 H 2.445002 6.781914 11.049843 6.068051 6.570664 44 H 7.934092 5.977140 6.585548 4.657650 3.120195 45 H 4.433385 8.663242 12.603465 6.945400 7.930982 46 H 4.880084 7.400478 10.050741 3.912036 6.109925 47 H 6.772712 10.812574 14.442367 8.405222 9.648394 48 H 7.094060 9.852440 12.296689 6.158049 8.238479 6 7 8 9 10 6 N 0.000000 7 N 5.178806 0.000000 8 N 7.000073 2.252669 0.000000 9 N 7.584628 10.834748 12.916076 0.000000 10 C 3.194218 2.957287 4.400516 10.307669 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547424 2.418461 3.593634 10.365666 1.543369 13 C 4.628601 3.288610 4.147154 11.729998 1.526363 14 C 2.979497 5.373907 6.881705 10.002820 2.537745 15 C 1.293521 4.919939 6.446727 8.840631 2.524483 16 C 5.496482 4.074249 4.236196 12.846181 2.558862 17 C 5.429856 3.619115 4.531071 12.087815 2.539147 18 C 1.374995 6.038774 7.785631 6.845786 4.380060 19 C 6.819454 4.964599 4.700314 14.132050 3.846636 20 C 6.765009 4.586852 4.969371 13.434575 3.828263 21 C 6.053865 2.197193 1.319030 12.396318 3.519273 22 C 2.308005 6.442319 7.885296 7.758008 4.737194 23 C 7.341412 5.155272 5.028906 14.374561 4.311337 24 C 2.445363 6.791903 8.700647 5.379527 5.486836 25 C 6.483747 1.320611 1.351415 11.977002 4.057462 26 C 3.731037 7.945942 9.762474 4.820352 6.766366 27 C 2.813728 6.650274 8.743925 4.823101 5.550259 28 C 4.860386 8.826931 10.732099 3.501497 7.862268 29 C 4.194768 7.676773 9.811448 3.503990 6.839543 30 C 5.050895 8.710868 10.759232 2.586587 7.899115 31 C 6.443942 9.855483 11.928272 1.159075 9.216262 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977149 2.711324 4.198532 9.386461 2.147921 34 H 3.942491 3.294437 3.912067 10.968143 2.193712 35 H 2.716927 5.306392 7.078371 9.185656 2.804509 36 H 4.009528 5.447982 6.769324 10.941950 2.747256 37 H 3.226801 6.382293 7.832654 10.061075 3.485010 38 H 3.768416 2.024625 4.126307 9.647576 1.926692 39 H 5.185101 3.571818 4.909193 11.367049 2.702150 40 H 7.561208 5.763784 5.176220 14.983018 4.705574 41 H 7.497359 5.199548 5.614883 13.827619 4.698394 42 H 6.355848 3.221359 2.146397 12.959813 3.911453 43 H 3.346880 7.271233 8.608509 7.731110 5.745601 44 H 7.216757 2.096394 2.142592 12.218653 4.891957 45 H 4.091833 8.317096 9.969818 5.620910 7.052480 46 H 2.428330 5.933526 8.088131 5.642346 4.775055 47 H 5.825009 9.759112 11.597074 3.479687 8.836925 48 H 4.821949 7.846696 10.046531 3.484271 7.171985 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844312 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861823 4.479012 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371332 5.852675 4.257268 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429972 5.995700 5.366321 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501161 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144779 6.621383 8.269686 6.568718 4.715927 27 C 5.179958 5.774663 6.983550 5.293209 4.100222 28 C 7.328226 7.754275 9.364840 7.626032 5.958057 29 C 6.537152 7.042602 8.246571 6.554543 5.481920 30 C 7.501974 7.943392 9.359987 7.624926 6.283419 31 C 8.873261 9.269115 10.655312 8.922728 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614241 34 H 2.714525 1.085801 2.893618 4.194910 2.997313 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688822 3.745830 3.730910 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669541 6.460482 41 H 5.578556 5.723178 3.413903 5.318314 6.969986 42 H 4.941073 2.860607 3.749415 6.231307 5.502961 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786203 7.210401 7.006832 45 H 6.334594 6.779718 8.538656 6.892048 4.845440 46 H 4.519081 5.192257 6.137611 4.513433 3.686330 47 H 8.268460 8.647561 10.346987 8.606379 6.854279 48 H 6.995146 7.489992 8.494208 6.867030 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739341 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076426 2.419903 0.000000 21 C 3.400171 4.190226 6.804924 4.131260 4.812826 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705525 1.466535 9.215930 9.074610 25 C 4.521431 4.155536 7.319580 5.120158 4.788859 26 C 9.080989 9.059637 2.503940 10.442280 10.426594 27 C 8.057480 7.472860 2.471646 9.349199 8.840944 28 C 10.267258 10.042522 3.769099 11.619246 11.420359 29 C 9.370720 8.632029 3.747967 10.643858 9.987408 30 C 10.402842 9.856783 4.259228 11.716551 11.226901 31 C 11.743542 11.068678 5.686719 13.041341 12.426952 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594606 5.440141 5.706279 34 H 2.947666 4.204131 4.614116 4.235901 5.206712 35 H 4.580965 3.791785 4.031488 5.600557 4.956724 36 H 3.415801 2.923456 5.315200 4.191084 3.782416 37 H 4.580924 4.559249 4.307629 5.533353 5.510791 38 H 3.956539 2.865160 4.874895 5.005965 4.173295 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694755 7.032612 4.001124 5.209374 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390819 4.671946 8.060214 5.861211 5.188251 45 H 9.207627 9.455098 2.734137 10.574116 10.798556 46 H 7.291340 6.512912 2.653294 8.536388 7.867838 47 H 11.198415 11.070645 4.643284 12.560334 12.448109 48 H 9.705436 8.710589 4.612886 10.921164 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792500 0.000000 24 C 7.847680 2.534264 9.728024 0.000000 25 C 2.083977 7.644005 5.216026 8.073976 0.000000 26 C 8.889414 3.026676 11.028799 1.398222 9.189523 27 C 8.047384 3.762483 9.668271 1.398191 7.930232 28 C 9.956603 4.405711 12.120125 2.416767 10.051001 29 C 9.210198 4.942934 10.891600 2.416757 8.909839 30 C 10.106906 5.207368 12.063355 2.792942 9.928117 31 C 11.354491 6.611675 13.326137 4.220454 11.030741 32 H 4.771384 4.225301 4.816043 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608009 3.877967 34 H 2.645235 4.380476 5.192239 5.889994 4.125361 35 H 6.308968 4.833285 5.727492 4.808713 6.486179 36 H 5.978640 5.788417 4.315958 6.336004 6.422927 37 H 6.866787 4.696296 5.918203 5.337355 7.509299 38 H 3.743987 5.581979 5.059075 5.562392 3.225333 39 H 4.678722 7.179790 3.365266 7.308239 4.239171 40 H 4.578296 8.487909 2.155553 9.943332 5.812663 41 H 5.648258 9.350619 2.135559 9.735987 5.304307 42 H 1.077201 6.800832 4.889272 8.190654 3.140515 43 H 7.491643 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493806 5.744414 8.685465 1.076893 45 H 9.011142 2.731419 11.279795 2.155350 9.531865 46 H 7.442480 4.017650 8.758588 2.137561 7.220114 47 H 10.805591 5.067547 13.111049 3.397111 10.958406 48 H 9.558938 5.880372 11.036028 3.397147 9.038960 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711545 2.447352 2.448490 1.427512 32 H 6.801544 6.110294 8.060308 7.484086 8.363947 33 H 5.678143 4.916090 6.773064 6.146219 6.979748 34 H 6.899062 6.377908 8.126463 7.687829 8.479630 35 H 6.150596 4.565733 7.074613 5.743870 6.905386 36 H 7.639328 6.260876 8.677020 7.486548 8.615071 37 H 6.509511 5.482684 7.585332 6.720849 7.682252 38 H 6.873398 5.226660 7.725615 6.299167 7.480129 39 H 8.690661 6.897235 9.565419 7.963977 9.247133 40 H 11.112745 10.183007 12.338482 11.505100 12.523720 41 H 11.112522 9.370717 12.031881 10.437437 11.729578 42 H 9.166606 8.548651 10.314509 9.767958 10.593210 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803729 8.399856 10.562402 9.268908 10.321136 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294495 3.328523 0.000000 34 H 9.846684 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674946 0.000000 36 H 9.883084 2.508916 4.709124 4.522768 1.771593 37 H 8.980759 2.482551 4.885744 4.825138 1.768737 38 H 8.647610 4.021465 2.527250 3.475705 3.438399 39 H 10.390682 4.256089 4.486577 4.652259 3.442164 40 H 13.875097 4.513952 6.118342 4.702631 6.487311 41 H 12.865172 5.744484 6.555638 6.209518 5.500863 42 H 11.887876 4.687306 3.638434 2.544113 6.700395 43 H 6.623421 5.160312 4.587251 5.141621 5.891207 44 H 11.334433 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867551 6.891160 6.631566 46 H 4.589354 5.530699 4.446697 5.899275 3.688180 47 H 2.664816 8.941156 7.651595 8.952885 8.098491 48 H 2.666825 8.004641 6.646473 8.236698 5.947135 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023020 4.583696 2.405783 0.000000 40 H 5.021518 6.209490 5.975445 4.938088 0.000000 41 H 4.422093 6.188665 4.731796 2.497905 4.283761 42 H 6.214784 6.991688 4.554501 5.339755 4.212582 43 H 6.831470 5.670342 6.556937 8.231800 9.323963 44 H 7.098665 8.263758 3.744279 4.600371 6.581966 45 H 7.972325 6.748472 7.384593 9.197647 11.157179 46 H 5.406810 4.840928 4.341458 5.882850 9.420606 47 H 9.670498 8.509725 8.744773 10.619188 13.242986 48 H 7.709232 7.107657 6.403325 7.938120 11.838674 41 42 43 44 45 41 H 0.000000 42 H 6.130502 0.000000 43 H 10.389268 7.447224 0.000000 44 H 5.505679 4.152652 9.280187 0.000000 45 H 11.556803 9.167422 2.264000 10.224119 0.000000 46 H 8.351959 8.005129 4.767172 7.662407 4.279379 47 H 13.080869 11.118341 4.706554 11.477662 2.452029 48 H 10.373812 10.204517 6.322582 9.286267 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328777674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930418116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 667. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000003482 -0.000002106 2 9 0.000000104 -0.000003739 -0.000001467 3 9 0.000000499 -0.000000403 -0.000001844 4 8 0.000000000 0.000001468 0.000000489 5 7 -0.000000658 -0.000001872 0.000002509 6 7 0.000000431 0.000000202 -0.000001175 7 7 -0.000001111 -0.000000325 0.000003776 8 7 -0.000001420 -0.000002423 0.000004438 9 7 -0.000000079 0.000005585 0.000002173 10 6 0.000000034 -0.000000344 -0.000000343 11 6 0.000000524 -0.000000685 -0.000002104 12 6 -0.000000413 -0.000001871 0.000001172 13 6 0.000000195 -0.000000348 -0.000000814 14 6 0.000000947 0.000001003 -0.000003423 15 6 0.000000204 -0.000001054 -0.000001597 16 6 0.000000157 -0.000002066 -0.000001238 17 6 0.000000219 0.000001282 -0.000000540 18 6 0.000000231 -0.000000618 -0.000000843 19 6 0.000000341 -0.000002111 -0.000001601 20 6 0.000000371 0.000001320 -0.000000892 21 6 -0.000001082 -0.000003113 0.000003364 22 6 0.000000208 -0.000002381 -0.000001389 23 6 0.000000253 -0.000000376 -0.000001706 24 6 0.000000068 0.000000696 -0.000000218 25 6 -0.000001221 -0.000000632 0.000005070 26 6 0.000000015 0.000000061 -0.000000132 27 6 0.000000162 0.000002662 0.000000265 28 6 0.000000019 0.000001319 0.000000466 29 6 0.000000040 0.000003891 0.000000926 30 6 -0.000000013 0.000003238 0.000001028 31 6 -0.000000259 0.000004399 0.000001738 32 1 0.000000567 -0.000001977 -0.000002820 33 1 -0.000000553 -0.000001674 0.000001670 34 1 -0.000000401 -0.000003418 0.000000537 35 1 0.000000880 0.000002316 -0.000002760 36 1 0.000001045 0.000001338 -0.000003691 37 1 0.000001266 0.000000749 -0.000004745 38 1 -0.000000382 0.000001457 0.000001786 39 1 0.000000192 0.000002601 -0.000000055 40 1 0.000000249 -0.000003441 -0.000002144 41 1 0.000000400 0.000002613 -0.000000761 42 1 -0.000001027 -0.000004588 0.000002668 43 1 0.000000042 -0.000003431 -0.000001193 44 1 -0.000001477 0.000000305 0.000005975 45 1 0.000000032 -0.000001415 -0.000000536 46 1 0.000000186 0.000003130 0.000000183 47 1 -0.000000109 0.000000792 0.000000585 48 1 0.000000057 0.000005362 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005975 RMS 0.000001942 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 0.000000037 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.09D-11 DEPred=-4.21D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.10759090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79136 D7 1.33325 -0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.534464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597322 2.605477 2 9 0 -3.552195 -0.914086 1.745984 3 9 0 -6.931271 -0.946167 -1.482592 4 8 0 -0.781812 0.289172 -1.229426 5 7 0 -2.155329 1.985559 0.792032 6 7 0 1.555547 -1.055264 0.244780 7 7 0 -1.943819 2.720315 -0.320343 8 7 0 -3.759612 3.467977 0.783475 9 7 0 8.629800 0.828567 -1.738319 10 6 0 -1.498920 -0.196722 -0.124170 11 6 0 -0.868844 -1.561531 0.269908 12 6 0 -1.356864 0.807935 1.038789 13 6 0 -2.968062 -0.400397 -0.484619 14 6 0 -0.773306 -2.487950 -0.938979 15 6 0 0.484339 -1.383571 0.891253 16 6 0 -3.928509 -0.752150 0.455807 17 6 0 -3.410410 -0.241549 -1.794937 18 6 0 2.646540 -0.947033 1.074618 19 6 0 -5.262377 -0.941256 0.156311 20 6 0 -4.740098 -0.422363 -2.148880 21 6 0 -3.247934 2.435171 1.424832 22 6 0 2.385732 -1.203360 2.393210 23 6 0 -5.644072 -0.769090 -1.162308 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930783 3.596649 -0.276151 26 6 0 5.115888 -0.571095 1.249850 27 6 0 4.002992 -0.207988 -0.854860 28 6 0 6.321955 -0.210267 0.681423 29 6 0 5.204967 0.153667 -1.433402 30 6 0 6.373608 0.155434 -0.667377 31 6 0 7.618523 0.527032 -1.258894 32 1 0 -1.530338 -1.997879 1.019779 33 1 0 -0.309787 1.097455 1.110590 34 1 0 -1.677502 0.381430 1.984436 35 1 0 -0.088051 -2.064641 -1.668711 36 1 0 -1.750475 -2.615724 -1.401888 37 1 0 -0.402012 -3.464956 -0.634797 38 1 0 -1.000101 1.231863 -1.316841 39 1 0 -2.680049 0.024171 -2.544449 40 1 0 -5.973703 -1.208758 0.922025 41 1 0 -5.077581 -0.298346 -3.166828 42 1 0 -3.619613 1.987751 2.331491 43 1 0 3.059519 -1.180700 3.232076 44 1 0 -3.048001 4.353596 -1.033112 45 1 0 5.093741 -0.861455 2.290917 46 1 0 3.092481 -0.211844 -1.435481 47 1 0 7.227143 -0.212506 1.271154 48 1 0 5.247037 0.436362 -2.475361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710923 4.673637 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946628 3.356962 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073115 4.828736 7 N 5.862487 4.479447 6.298301 2.843791 1.349808 8 N 7.011573 4.491316 5.888901 4.798320 2.184344 9 N 9.333277 12.789769 15.664035 9.440781 11.138237 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550785 2.878360 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371275 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279064 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235072 9.913313 4.311660 5.633640 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596529 21 C 5.788283 3.378348 5.783903 4.210957 1.340288 22 C 1.712068 5.980096 10.094282 5.038301 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603869 11.055693 5.099750 6.617443 25 C 6.978952 4.982159 6.172243 4.057859 2.082776 26 C 4.700953 8.689041 12.358841 6.455209 7.721183 27 C 4.959418 8.021459 10.977115 4.825123 6.741574 28 C 6.071266 9.956278 13.448885 7.373214 8.757753 29 C 6.274978 9.377445 12.186071 5.991785 7.904578 30 C 6.752637 10.270819 13.375272 7.178705 8.844320 31 C 8.176438 11.657231 14.625896 8.403753 10.092660 32 H 2.792564 2.406218 6.044670 3.293906 4.038596 33 H 3.253352 3.868233 7.398988 2.520278 2.072735 34 H 3.180025 2.291221 6.433109 3.337617 2.055085 35 H 4.377384 4.998421 6.936518 2.492932 5.170398 36 H 4.823347 4.006353 5.443765 3.066997 5.113609 37 H 3.908465 4.700926 7.049416 3.819857 5.900684 38 H 5.137426 4.527601 6.320606 0.971575 2.519912 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925845 2.574771 2.601552 5.816208 4.980014 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645765 2.961085 5.841420 4.859879 2.124633 43 H 2.445002 6.781911 11.049841 6.068060 6.570666 44 H 7.934111 5.977128 6.585538 4.657650 3.120195 45 H 4.433386 8.663251 12.603470 6.945421 7.931026 46 H 4.880080 7.400445 10.050724 3.911984 6.109821 47 H 6.772713 10.812576 14.442370 8.405233 9.648411 48 H 7.094058 9.852408 12.296673 6.158006 8.238380 6 7 8 9 10 6 N 0.000000 7 N 5.178795 0.000000 8 N 7.000058 2.252669 0.000000 9 N 7.584627 10.834703 12.916016 0.000000 10 C 3.194211 2.957283 4.400519 10.307650 0.000000 11 C 2.476814 4.454006 5.823766 9.998490 1.554026 12 C 3.547407 2.418460 3.593634 10.365627 1.543370 13 C 4.628596 3.288602 4.147160 11.729983 1.526363 14 C 2.979501 5.373903 6.881711 10.002831 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074237 4.236197 12.846166 2.558862 17 C 5.429853 3.619109 4.531085 12.087805 2.539147 18 C 1.374995 6.038771 7.785619 6.845785 4.380056 19 C 6.819450 4.964587 4.700317 14.132037 3.846636 20 C 6.765007 4.586845 4.969388 13.434566 3.828263 21 C 6.053849 2.197193 1.319030 12.396260 3.519278 22 C 2.308005 6.442329 7.885296 7.758006 4.737197 23 C 7.341410 5.155262 5.028917 14.374551 4.311337 24 C 2.445362 6.791888 8.700622 5.379526 5.486828 25 C 6.483735 1.320611 1.351415 11.976948 4.057462 26 C 3.731034 7.945964 9.762484 4.820352 6.766370 27 C 2.813730 6.650205 8.743848 4.823101 5.550231 28 C 4.860383 8.826940 10.732096 3.501497 7.862267 29 C 4.194768 7.676701 9.811365 3.503990 6.839515 30 C 5.050894 8.710834 10.759185 2.586587 7.899100 31 C 6.443941 9.855442 11.928218 1.159075 9.216245 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977129 2.711328 4.198532 9.386416 2.147920 34 H 3.942473 3.294436 3.912066 10.968104 2.193712 35 H 2.716929 5.306390 7.078379 9.185664 2.804510 36 H 4.009531 5.447975 6.769333 10.941958 2.747256 37 H 3.226811 6.382290 7.832658 10.061100 3.485011 38 H 3.768414 2.024623 4.126310 9.647554 1.926691 39 H 5.185099 3.571817 4.909210 11.367039 2.702149 40 H 7.561205 5.763771 5.176220 14.983005 4.705574 41 H 7.497358 5.199544 5.614903 13.827612 4.698394 42 H 6.355830 3.221359 2.146397 12.959752 3.911462 43 H 3.346880 7.271244 8.608507 7.731107 5.745604 44 H 7.216746 2.096394 2.142592 12.218600 4.891955 45 H 4.091828 8.317151 9.969866 5.620910 7.052496 46 H 2.428334 5.933415 8.088018 5.642346 4.775011 47 H 5.825006 9.759142 11.597093 3.479686 8.836931 48 H 4.821952 7.846589 10.046414 3.484270 7.171947 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480135 0.000000 16 C 3.170363 3.063836 1.389456 3.861831 4.479011 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371321 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872749 5.810381 20 C 4.704768 4.808445 2.431124 4.633136 6.120545 21 C 4.792447 2.524494 3.429982 5.995707 5.366318 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047971 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501141 6.979109 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489715 6.150487 26 C 6.144776 6.621389 8.269689 6.568707 4.715925 27 C 5.179959 5.774605 6.983530 5.293234 4.100222 28 C 7.328223 7.754271 9.364839 7.626026 5.958056 29 C 6.537152 7.042545 8.246550 6.554567 5.481920 30 C 7.501972 7.943359 9.359975 7.624934 6.283418 31 C 8.873259 9.269079 10.655299 8.922738 7.692211 32 H 1.090999 2.811236 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419915 2.688817 3.745828 3.730917 39 H 3.703447 3.899321 2.122760 3.538920 4.878436 40 H 5.158419 5.039433 3.415549 5.669550 6.460482 41 H 5.578553 5.723181 3.413903 5.318314 6.969985 42 H 4.941079 2.860607 3.749433 6.231319 5.502956 43 H 4.934725 5.316918 7.124214 5.813531 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334588 6.779749 8.538667 6.892021 4.845436 46 H 4.519083 5.192171 6.137579 4.513478 3.686331 47 H 8.268457 8.647571 10.346992 8.606365 6.854277 48 H 6.995147 7.489915 8.494178 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190243 6.804908 4.131270 4.812845 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215924 9.074608 25 C 4.521424 4.155541 7.319573 5.120151 4.788862 26 C 9.080991 9.059641 2.503940 10.442281 10.426598 27 C 8.057460 7.472845 2.471646 9.349182 8.840931 28 C 10.267256 10.042523 3.769098 11.619244 11.420360 29 C 9.370699 8.632012 3.747967 10.643840 9.987394 30 C 10.402829 9.856774 4.259227 11.716541 11.226894 31 C 11.743527 11.068668 5.686718 13.041328 12.426944 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594593 5.440141 5.706281 34 H 2.947667 4.204133 4.614100 4.235903 5.206715 35 H 4.580974 3.791790 4.031487 5.600567 4.956731 36 H 3.415812 2.923454 5.315200 4.191095 3.782416 37 H 4.580929 4.559248 4.307633 5.533359 5.510790 38 H 3.956534 2.865154 4.874901 5.005958 4.173288 39 H 3.341087 1.079724 6.512559 3.859348 2.144684 40 H 2.146782 3.858477 8.625565 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334766 4.694779 7.032593 4.001146 5.209402 43 H 7.531524 8.246991 2.209022 8.875338 9.505987 44 H 5.390808 4.671946 8.060211 5.861199 5.188248 45 H 9.207637 9.455109 2.734136 10.574124 10.798564 46 H 7.291310 6.512887 2.653293 8.536363 7.867818 47 H 11.198418 11.070650 4.643283 12.560337 12.448114 48 H 9.705408 8.710565 4.612886 10.921140 10.029300 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764668 8.792500 0.000000 24 C 7.847653 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216023 8.073958 0.000000 26 C 8.889419 3.026679 11.028801 1.398222 9.189541 27 C 8.047311 3.762479 9.668258 1.398191 7.930158 28 C 9.956595 4.405712 12.120125 2.416766 10.051006 29 C 9.210120 4.942931 10.891585 2.416757 8.909758 30 C 10.106859 5.207366 12.063347 2.792941 9.928077 31 C 11.354438 6.611673 13.326128 4.220453 11.030693 32 H 4.771388 4.225302 4.816039 5.677280 5.910958 33 H 3.243600 3.768911 6.091359 4.607984 3.877968 34 H 2.645235 4.380471 5.192242 5.889971 4.125361 35 H 6.308976 4.833281 5.727501 4.808714 6.486182 36 H 5.978651 5.788415 4.315965 6.336007 6.422927 37 H 6.866793 4.696292 5.918205 5.337366 7.509299 38 H 3.743991 5.581994 5.059067 5.562390 3.225334 39 H 4.678740 7.179794 3.365265 7.308237 4.239180 40 H 4.578302 8.487907 2.155553 9.943326 5.812653 41 H 5.648279 9.350620 2.135559 9.735985 5.304314 42 H 1.077201 6.800821 4.889299 8.190623 3.140515 43 H 7.491637 1.076197 9.758716 2.940265 8.427007 44 H 3.124390 8.493815 5.744406 8.685449 1.076893 45 H 9.011181 2.731424 11.279802 2.155349 9.531921 46 H 7.442375 4.017645 8.758568 2.137561 7.219999 47 H 10.805603 5.067550 13.111053 3.397110 10.958434 48 H 9.558832 5.880369 11.036009 3.397147 9.038843 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678151 4.916019 6.773059 6.146149 6.979709 34 H 6.899063 6.377854 8.126454 7.687775 8.479596 35 H 6.150582 4.565758 7.074603 5.743893 6.905392 36 H 7.639317 6.260896 8.677012 7.486568 8.615077 37 H 6.509496 5.482730 7.585326 6.720894 7.682272 38 H 6.873418 5.226618 7.725627 6.299125 7.480113 39 H 8.690666 6.897220 9.565422 7.963961 9.247126 40 H 11.112745 10.182991 12.338480 11.505082 12.523710 41 H 11.112526 9.370708 12.031883 10.437427 11.729573 42 H 9.166603 8.548579 10.314494 9.767881 10.593161 43 H 2.920529 4.305735 4.253358 5.305673 5.289061 44 H 9.803753 8.399781 10.562412 9.268826 10.321097 45 H 1.081027 3.393032 2.126740 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294452 3.328526 0.000000 34 H 9.846647 2.571640 1.773962 0.000000 35 H 8.141007 3.051660 4.215748 4.674944 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980782 2.482550 4.885742 4.825137 1.768737 38 H 8.647590 4.021465 2.527255 3.475707 3.438399 39 H 10.390674 4.256083 4.486579 4.652262 3.442166 40 H 13.875085 4.513952 6.118343 4.702634 6.487322 41 H 12.865166 5.744477 6.555640 6.209521 5.500869 42 H 11.887820 4.687314 3.638430 2.544113 6.700405 43 H 6.623419 5.160313 4.587257 5.141617 5.891202 44 H 11.334386 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867591 6.891185 6.631537 46 H 4.589354 5.530704 4.446591 5.899199 3.688229 47 H 2.664815 8.941153 7.651608 8.952890 8.098474 48 H 2.666825 8.004645 6.646381 8.236629 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023011 4.583691 2.405778 0.000000 40 H 5.021532 6.209498 5.975439 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214803 6.991698 4.554507 5.339777 4.212601 43 H 6.831469 5.670338 6.556952 8.231804 9.323960 44 H 7.098662 8.263756 3.744277 4.600376 6.581951 45 H 7.972300 6.748431 7.384634 9.197658 11.157187 46 H 5.406847 4.841003 4.341382 5.882824 9.420582 47 H 9.670483 8.509705 8.744797 10.619195 13.242989 48 H 7.709264 7.107722 6.403259 7.938096 11.838651 41 42 43 44 45 41 H 0.000000 42 H 6.130532 0.000000 43 H 10.389269 7.447211 0.000000 44 H 5.505679 4.152652 9.280198 0.000000 45 H 11.556810 9.167451 2.264013 10.224182 0.000000 46 H 8.351943 8.005030 4.767165 7.662289 4.279378 47 H 13.080874 11.118344 4.706559 11.477697 2.452031 48 H 10.373796 10.204417 6.322575 9.286144 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335103660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936744134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2355 2216. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000003227 -0.000001875 2 9 0.000000123 -0.000003709 -0.000001481 3 9 0.000000370 -0.000000410 -0.000001938 4 8 -0.000000049 0.000001425 0.000000473 5 7 -0.000001010 -0.000001935 0.000002945 6 7 0.000000163 0.000000247 -0.000001115 7 7 -0.000000853 -0.000000067 0.000003814 8 7 -0.000001247 -0.000002370 0.000004866 9 7 -0.000000262 0.000005450 0.000002233 10 6 0.000000065 -0.000000396 -0.000000185 11 6 0.000000485 -0.000000698 -0.000002153 12 6 -0.000000470 -0.000002060 0.000001120 13 6 0.000000098 -0.000000429 -0.000000615 14 6 0.000000944 0.000001097 -0.000003403 15 6 0.000000576 -0.000001167 -0.000001949 16 6 0.000000282 -0.000002011 -0.000001388 17 6 0.000000223 0.000001312 -0.000000531 18 6 0.000000180 -0.000000451 -0.000000951 19 6 0.000000124 -0.000002113 -0.000001855 20 6 0.000000313 0.000001312 -0.000000958 21 6 -0.000001045 -0.000003254 0.000003074 22 6 0.000000080 -0.000002715 -0.000001224 23 6 0.000000518 -0.000000404 -0.000001258 24 6 0.000000117 0.000000741 -0.000000295 25 6 -0.000001421 -0.000000804 0.000004652 26 6 0.000000054 0.000000099 -0.000000130 27 6 0.000000072 0.000002588 0.000000322 28 6 -0.000000114 0.000001286 0.000000561 29 6 0.000000057 0.000003852 0.000000881 30 6 -0.000000057 0.000003181 0.000001032 31 6 0.000000141 0.000004652 0.000001590 32 1 0.000000569 -0.000001992 -0.000002771 33 1 -0.000000534 -0.000001671 0.000001658 34 1 -0.000000357 -0.000003355 0.000000520 35 1 0.000000858 0.000002302 -0.000002738 36 1 0.000001030 0.000001339 -0.000003702 37 1 0.000001269 0.000000738 -0.000004752 38 1 -0.000000287 0.000001514 0.000001784 39 1 0.000000227 0.000002610 -0.000000112 40 1 0.000000364 -0.000003435 -0.000002145 41 1 0.000000382 0.000002633 -0.000000792 42 1 -0.000000962 -0.000004579 0.000002489 43 1 0.000000063 -0.000003458 -0.000001181 44 1 -0.000001525 0.000000416 0.000005946 45 1 0.000000041 -0.000001365 -0.000000518 46 1 0.000000181 0.000003117 0.000000162 47 1 -0.000000070 0.000000815 0.000000616 48 1 0.000000058 0.000005348 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000045 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.27D-11 DEPred=-1.53D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.19838050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 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 0.000291 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.904033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597299 2.605474 2 9 0 -3.552198 -0.914114 1.745975 3 9 0 -6.931265 -0.946172 -1.482611 4 8 0 -0.781813 0.289197 -1.229411 5 7 0 -2.155349 1.985556 0.792057 6 7 0 1.555552 -1.055258 0.244774 7 7 0 -1.943827 2.720331 -0.320304 8 7 0 -3.759644 3.467961 0.783498 9 7 0 8.629820 0.828511 -1.738336 10 6 0 -1.498922 -0.196712 -0.124163 11 6 0 -0.868840 -1.561522 0.269903 12 6 0 -1.356879 0.807934 1.038807 13 6 0 -2.968062 -0.400392 -0.484619 14 6 0 -0.773300 -2.487929 -0.938993 15 6 0 0.484344 -1.383561 0.891247 16 6 0 -3.928509 -0.752163 0.455799 17 6 0 -3.410408 -0.241526 -1.794936 18 6 0 2.646544 -0.947023 1.074613 19 6 0 -5.262376 -0.941274 0.156297 20 6 0 -4.740094 -0.422344 -2.148885 21 6 0 -3.247967 2.435149 1.424846 22 6 0 2.385734 -1.203344 2.393206 23 6 0 -5.644068 -0.769091 -1.162320 24 6 0 3.940039 -0.573321 0.493284 25 6 0 -2.930801 3.596655 -0.276115 26 6 0 5.115882 -0.571027 1.249863 27 6 0 4.003015 -0.208065 -0.854886 28 6 0 6.321953 -0.210214 0.681434 29 6 0 5.204993 0.153575 -1.433431 30 6 0 6.373622 0.155407 -0.667387 31 6 0 7.618540 0.526990 -1.258907 32 1 0 -1.530331 -1.997880 1.019771 33 1 0 -0.309804 1.097460 1.110616 34 1 0 -1.677519 0.381419 1.984448 35 1 0 -0.088051 -2.064609 -1.668723 36 1 0 -1.750471 -2.615705 -1.401900 37 1 0 -0.401999 -3.464935 -0.634821 38 1 0 -1.000099 1.231891 -1.316812 39 1 0 -2.680046 0.024208 -2.544443 40 1 0 -5.973701 -1.208791 0.922006 41 1 0 -5.077575 -0.298313 -3.166832 42 1 0 -3.619656 1.987711 2.331492 43 1 0 3.059521 -1.180686 3.232072 44 1 0 -3.048015 4.353613 -1.033065 45 1 0 5.093724 -0.861319 2.290949 46 1 0 3.092514 -0.211971 -1.435522 47 1 0 7.227131 -0.212400 1.271181 48 1 0 5.247075 0.436208 -2.475406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534360 4.239801 6.277421 0.000000 5 N 4.946610 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325658 8.661514 3.073118 4.828752 7 N 5.862465 4.479459 6.298312 2.843794 1.349808 8 N 7.011559 4.491322 5.888888 4.798314 2.184344 9 N 9.333279 12.789790 15.664044 9.440800 11.138290 10 C 3.794056 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550768 2.878361 6.364607 2.396790 1.444033 13 C 4.967945 2.362345 4.123208 2.410380 2.825447 14 C 3.952968 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152663 7.798574 2.983029 4.281210 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194440 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235079 9.913315 4.311658 5.633652 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596523 21 C 5.788271 3.378349 5.783884 4.210950 1.340287 22 C 1.712068 5.980099 10.094283 5.038291 5.775308 23 C 7.453291 3.585406 1.338215 4.976545 4.855804 24 C 3.974140 7.603879 11.055696 5.099754 6.617466 25 C 6.978932 4.982170 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455199 7.721172 27 C 4.959420 8.021485 10.977127 4.825154 6.741649 28 C 6.071266 9.956283 13.448885 7.373210 8.757755 29 C 6.274981 9.377472 12.186083 5.991817 7.904656 30 C 6.752639 10.270836 13.375278 7.178719 8.844363 31 C 8.176440 11.657250 14.625904 8.403769 10.092708 32 H 2.792565 2.406214 6.044675 3.293906 4.038596 33 H 3.253329 3.868233 7.398987 2.520279 2.072735 34 H 3.180014 2.291221 6.433105 3.337617 2.055085 35 H 4.377393 4.998412 6.936507 2.492931 5.170396 36 H 4.823353 4.006339 5.443757 3.067003 5.113607 37 H 3.908480 4.700918 7.049413 3.819857 5.900684 38 H 5.137403 4.527605 6.320615 0.971575 2.519909 39 H 6.387571 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748931 5.424782 42 H 5.645758 2.961075 5.841387 4.859870 2.124632 43 H 2.445002 6.781915 11.049843 6.068050 6.570664 44 H 7.934090 5.977141 6.585548 4.657650 3.120195 45 H 4.433385 8.663241 12.603464 6.945398 7.930979 46 H 4.880084 7.400481 10.050741 3.912040 6.109934 47 H 6.772712 10.812574 14.442367 8.405221 9.648393 48 H 7.094060 9.852442 12.296689 6.158052 8.238487 6 7 8 9 10 6 N 0.000000 7 N 5.178807 0.000000 8 N 7.000074 2.252669 0.000000 9 N 7.584628 10.834750 12.916081 0.000000 10 C 3.194218 2.957288 4.400515 10.307670 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547425 2.418461 3.593634 10.365669 1.543369 13 C 4.628601 3.288612 4.147153 11.729999 1.526363 14 C 2.979497 5.373908 6.881704 10.002819 2.537745 15 C 1.293521 4.919939 6.446728 8.840631 2.524482 16 C 5.496483 4.074250 4.236195 12.846182 2.558862 17 C 5.429856 3.619116 4.531069 12.087815 2.539147 18 C 1.374995 6.038774 7.785633 6.845786 4.380060 19 C 6.819454 4.964601 4.700313 14.132051 3.846636 20 C 6.765008 4.586853 4.969369 13.434574 3.828263 21 C 6.053867 2.197193 1.319030 12.396323 3.519272 22 C 2.308005 6.442318 7.885297 7.758008 4.737194 23 C 7.341412 5.155273 5.028904 14.374561 4.311337 24 C 2.445363 6.791903 8.700649 5.379527 5.486836 25 C 6.483748 1.320611 1.351415 11.977006 4.057462 26 C 3.731037 7.945940 9.762473 4.820352 6.766365 27 C 2.813728 6.650279 8.743931 4.823101 5.550261 28 C 4.860386 8.826930 10.732100 3.501498 7.862268 29 C 4.194767 7.676779 9.811455 3.503990 6.839545 30 C 5.050896 8.710870 10.759235 2.586587 7.899116 31 C 6.443943 9.855485 11.928277 1.159075 9.216263 32 H 3.318407 4.922224 5.907713 10.900656 2.133958 33 H 2.977151 2.711324 4.198533 9.386466 2.147921 34 H 3.942493 3.294437 3.912067 10.968147 2.193712 35 H 2.716927 5.306392 7.078370 9.185655 2.804508 36 H 4.009528 5.447983 6.769323 10.941949 2.747256 37 H 3.226800 6.382294 7.832653 10.061073 3.485010 38 H 3.768415 2.024626 4.126306 9.647577 1.926692 39 H 5.185101 3.571819 4.909191 11.367048 2.702150 40 H 7.561208 5.763785 5.176219 14.983019 4.705573 41 H 7.497359 5.199549 5.614880 13.827618 4.698394 42 H 6.355850 3.221359 2.146397 12.959819 3.911452 43 H 3.346880 7.271231 8.608509 7.731110 5.745600 44 H 7.216758 2.096394 2.142592 12.218657 4.891958 45 H 4.091834 8.317090 9.969814 5.620910 7.052479 46 H 2.428329 5.933535 8.088140 5.642345 4.775058 47 H 5.825009 9.759109 11.597073 3.479687 8.836924 48 H 4.821949 7.846704 10.046540 3.484271 7.171988 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844312 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479012 17 C 3.530653 3.653553 1.392063 3.568375 4.867126 18 C 3.658291 4.371333 5.852675 4.257268 2.213436 19 C 4.438554 4.369377 2.442786 4.872740 5.810383 20 C 4.704770 4.808441 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429970 5.995699 5.366322 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914444 5.501163 6.979115 5.285140 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150487 26 C 6.144779 6.621383 8.269685 6.568719 4.715927 27 C 5.179958 5.774667 6.983552 5.293206 4.100221 28 C 7.328226 7.754276 9.364839 7.626033 5.958057 29 C 6.537152 7.042607 8.246572 6.554541 5.481920 30 C 7.501974 7.943395 9.359987 7.624925 6.283419 31 C 8.873261 9.269119 10.655313 8.922727 7.692212 32 H 1.090999 2.811234 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155808 2.614241 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530749 1.086864 2.710149 36 H 2.164139 4.222945 2.689153 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538924 4.878436 40 H 5.158417 5.039432 3.415549 5.669540 6.460483 41 H 5.578556 5.723177 3.413903 5.318314 6.969986 42 H 4.941072 2.860606 3.749412 6.231305 5.502962 43 H 4.934724 5.316917 7.124212 5.813534 3.485995 44 H 6.437030 4.441220 4.786204 7.210401 7.006832 45 H 6.334594 6.779716 8.538655 6.892050 4.845440 46 H 4.519080 5.192264 6.137613 4.513429 3.686330 47 H 8.268460 8.647560 10.346986 8.606381 6.854279 48 H 6.995145 7.489998 8.494210 6.867027 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606983 6.739340 0.000000 19 C 1.380096 2.779701 7.962057 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190223 6.804926 4.131258 4.812822 22 C 6.620179 7.215323 1.368360 7.972830 8.486340 23 C 2.358334 2.380707 8.588934 1.383505 1.382286 24 C 7.870669 7.705524 1.466535 9.215931 9.074610 25 C 4.521431 4.155536 7.319580 5.120158 4.788858 26 C 9.080989 9.059636 2.503940 10.442280 10.426594 27 C 8.057481 7.472861 2.471646 9.349200 8.840944 28 C 10.267258 10.042521 3.769099 11.619246 11.420358 29 C 9.370721 8.632030 3.747967 10.643859 9.987408 30 C 10.402842 9.856783 4.259228 11.716552 11.226901 31 C 11.743543 11.068678 5.686719 13.041341 12.426951 32 H 2.760640 3.813403 4.307388 3.973684 4.777580 33 H 4.116421 4.455206 3.594607 5.440140 5.706279 34 H 2.947666 4.204130 4.614118 4.235900 5.206711 35 H 4.580964 3.791783 4.031489 5.600555 4.956722 36 H 3.415799 2.923456 5.315200 4.191082 3.782415 37 H 4.580923 4.559249 4.307628 5.533353 5.510791 38 H 3.956540 2.865162 4.874893 5.005966 4.173296 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625569 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334745 4.694751 7.032615 4.001119 5.209369 43 H 7.531526 8.246988 2.209022 8.875340 9.505986 44 H 5.390820 4.671947 8.060214 5.861212 5.188251 45 H 9.207626 9.455097 2.734138 10.574116 10.798555 46 H 7.291342 6.512914 2.653294 8.536389 7.867838 47 H 11.198415 11.070644 4.643284 12.560334 12.448108 48 H 9.705438 8.710590 4.612886 10.921166 10.029320 21 22 23 24 25 21 C 0.000000 22 C 6.776056 0.000000 23 C 4.764649 8.792500 0.000000 24 C 7.847683 2.534265 9.728024 0.000000 25 C 2.083976 7.644004 5.216025 8.073977 0.000000 26 C 8.889414 3.026676 11.028798 1.398222 9.189521 27 C 8.047390 3.762483 9.668271 1.398191 7.930238 28 C 9.956604 4.405711 12.120125 2.416767 10.051000 29 C 9.210204 4.942934 10.891600 2.416757 8.909845 30 C 10.106910 5.207368 12.063355 2.792942 9.928120 31 C 11.354496 6.611675 13.326137 4.220454 11.030744 32 H 4.771383 4.225301 4.816044 5.677279 5.910960 33 H 3.243602 3.768907 6.091357 4.608011 3.877967 34 H 2.645235 4.380477 5.192238 5.889996 4.125361 35 H 6.308967 4.833286 5.727490 4.808713 6.486178 36 H 5.978638 5.788417 4.315957 6.336004 6.422927 37 H 6.866786 4.696296 5.918202 5.337354 7.509299 38 H 3.743986 5.581977 5.059076 5.562391 3.225333 39 H 4.678720 7.179790 3.365266 7.308238 4.239170 40 H 4.578294 8.487910 2.155553 9.943333 5.812663 41 H 5.648255 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800834 4.889266 8.190658 3.140515 43 H 7.491644 1.076197 9.758717 2.940267 8.426999 44 H 3.124390 8.493805 5.744415 8.685466 1.076893 45 H 9.011140 2.731419 11.279794 2.155350 9.531860 46 H 7.442489 4.017651 8.758589 2.137561 7.220123 47 H 10.805591 5.067547 13.111048 3.397111 10.958403 48 H 9.558947 5.880373 11.036029 3.397147 9.038969 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801544 6.110293 8.060309 7.484086 8.363947 33 H 5.678143 4.916096 6.773064 6.146225 6.979752 34 H 6.899063 6.377913 8.126464 7.687834 8.479633 35 H 6.150598 4.565731 7.074614 5.743868 6.905386 36 H 7.639329 6.260874 8.677020 7.486547 8.615071 37 H 6.509513 5.482680 7.585332 6.720845 7.682251 38 H 6.873395 5.226662 7.725613 6.299169 7.480129 39 H 8.690659 6.897235 9.565418 7.963977 9.247132 40 H 11.112745 10.183008 12.338482 11.505101 12.523721 41 H 11.112521 9.370717 12.031880 10.437437 11.729577 42 H 9.166607 8.548657 10.314511 9.767965 10.593215 43 H 2.920524 4.305740 4.253356 5.305679 5.289064 44 H 9.803727 8.399861 10.562401 9.268914 10.321138 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294499 3.328523 0.000000 34 H 9.846688 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215754 4.674947 0.000000 36 H 9.883083 2.508916 4.709124 4.522767 1.771593 37 H 8.980757 2.482551 4.885745 4.825139 1.768737 38 H 8.647611 4.021465 2.527249 3.475705 3.438399 39 H 10.390682 4.256090 4.486577 4.652259 3.442163 40 H 13.875098 4.513952 6.118341 4.702631 6.487310 41 H 12.865171 5.744485 6.555638 6.209517 5.500862 42 H 11.887881 4.687304 3.638434 2.544113 6.700392 43 H 6.623422 5.160312 4.587251 5.141622 5.891207 44 H 11.334436 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840012 5.867548 6.891159 6.631568 46 H 4.589354 5.530698 4.446706 5.899281 3.688176 47 H 2.664816 8.941156 7.651594 8.952885 8.098493 48 H 2.666825 8.004640 6.646481 8.236704 5.947132 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921006 4.783619 0.000000 39 H 3.023021 4.583697 2.405784 0.000000 40 H 5.021516 6.209490 5.975446 4.938088 0.000000 41 H 4.422094 6.188665 4.731797 2.497906 4.283761 42 H 6.214781 6.991686 4.554500 5.339752 4.212577 43 H 6.831471 5.670342 6.556934 8.231800 9.323963 44 H 7.098666 8.263758 3.744279 4.600371 6.581967 45 H 7.972327 6.748475 7.384588 9.197645 11.157179 46 H 5.406807 4.840921 4.341463 5.882851 9.420607 47 H 9.670499 8.509727 8.744769 10.619186 13.242986 48 H 7.709230 7.107651 6.403329 7.938121 11.838676 41 42 43 44 45 41 H 0.000000 42 H 6.130497 0.000000 43 H 10.389267 7.447227 0.000000 44 H 5.505679 4.152652 9.280186 0.000000 45 H 11.556802 9.167421 2.263999 10.224114 0.000000 46 H 8.351960 8.005137 4.767173 7.662416 4.279379 47 H 13.080868 11.118342 4.706554 11.477658 2.452029 48 H 10.373812 10.204526 6.322582 9.286276 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890153 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7328879415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6930519835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2383 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003595 -0.000002154 2 9 0.000000092 -0.000003746 -0.000001495 3 9 0.000000534 -0.000000401 -0.000001824 4 8 0.000000008 0.000001474 0.000000490 5 7 -0.000000588 -0.000001823 0.000002483 6 7 0.000000474 0.000000174 -0.000001210 7 7 -0.000001164 -0.000000457 0.000003731 8 7 -0.000001478 -0.000002499 0.000004378 9 7 -0.000000039 0.000005626 0.000002171 10 6 0.000000024 -0.000000327 -0.000000380 11 6 0.000000507 -0.000000693 -0.000002078 12 6 -0.000000404 -0.000001817 0.000001182 13 6 0.000000209 -0.000000343 -0.000000812 14 6 0.000000948 0.000000969 -0.000003426 15 6 0.000000128 -0.000000968 -0.000001520 16 6 0.000000091 -0.000002090 -0.000001216 17 6 0.000000233 0.000001275 -0.000000542 18 6 0.000000218 -0.000000689 -0.000000836 19 6 0.000000436 -0.000002101 -0.000001540 20 6 0.000000365 0.000001321 -0.000000885 21 6 -0.000001094 -0.000003092 0.000003413 22 6 0.000000220 -0.000002262 -0.000001384 23 6 0.000000180 -0.000000378 -0.000001774 24 6 0.000000093 0.000000686 -0.000000194 25 6 -0.000001161 -0.000000513 0.000005175 26 6 0.000000019 0.000000052 -0.000000120 27 6 0.000000184 0.000002682 0.000000230 28 6 0.000000054 0.000001323 0.000000456 29 6 0.000000036 0.000003907 0.000000928 30 6 -0.000000005 0.000003255 0.000001033 31 6 -0.000000360 0.000004322 0.000001757 32 1 0.000000574 -0.000001970 -0.000002846 33 1 -0.000000559 -0.000001672 0.000001671 34 1 -0.000000404 -0.000003428 0.000000531 35 1 0.000000888 0.000002318 -0.000002769 36 1 0.000001053 0.000001339 -0.000003686 37 1 0.000001263 0.000000757 -0.000004746 38 1 -0.000000403 0.000001452 0.000001782 39 1 0.000000193 0.000002604 -0.000000049 40 1 0.000000229 -0.000003439 -0.000002154 41 1 0.000000400 0.000002610 -0.000000769 42 1 -0.000001023 -0.000004568 0.000002678 43 1 0.000000039 -0.000003424 -0.000001193 44 1 -0.000001462 0.000000289 0.000005966 45 1 0.000000030 -0.000001422 -0.000000549 46 1 0.000000189 0.000003131 0.000000188 47 1 -0.000000119 0.000000788 0.000000576 48 1 0.000000057 0.000005363 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000053 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.59D-11 DEPred=-1.90D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.90411698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42994 0.57006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 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-0.00000 0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13722 D102 0.01343 0.00000 0.00000 0.00000 0.00000 0.01343 D103 0.00399 -0.00000 0.00000 -0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 -0.00000 0.00000 -3.12855 D105 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D107 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D108 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 -0.00000 0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00689 -0.00000 -0.00000 0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.228273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597313 2.605475 2 9 0 -3.552196 -0.914097 1.745980 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289182 -1.229420 5 7 0 -2.155337 1.985558 0.792043 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943822 2.720322 -0.320326 8 7 0 -3.759625 3.467971 0.783485 9 7 0 8.629808 0.828544 -1.738326 10 6 0 -1.498921 -0.196718 -0.124167 11 6 0 -0.868843 -1.561527 0.269906 12 6 0 -1.356870 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487941 -0.938985 15 6 0 0.484341 -1.383567 0.891250 16 6 0 -3.928509 -0.752155 0.455804 17 6 0 -3.410410 -0.241539 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941264 0.156305 20 6 0 -4.740096 -0.422355 -2.148882 21 6 0 -3.247948 2.435162 1.424837 22 6 0 2.385732 -1.203354 2.393208 23 6 0 -5.644071 -0.769090 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930790 3.596652 -0.276136 26 6 0 5.115885 -0.571066 1.249855 27 6 0 4.003002 -0.208021 -0.854871 28 6 0 6.321954 -0.210244 0.681428 29 6 0 5.204978 0.153628 -1.433414 30 6 0 6.373614 0.155423 -0.667381 31 6 0 7.618530 0.527015 -1.258900 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309794 1.097457 1.110601 34 1 0 -1.677509 0.381425 1.984441 35 1 0 -0.088051 -2.064628 -1.668716 36 1 0 -1.750474 -2.615716 -1.401893 37 1 0 -0.402007 -3.464947 -0.634808 38 1 0 -1.000100 1.231875 -1.316829 39 1 0 -2.680048 0.024186 -2.544446 40 1 0 -5.973702 -1.208772 0.922017 41 1 0 -5.077578 -0.298332 -3.166829 42 1 0 -3.619631 1.987734 2.331491 43 1 0 3.059520 -1.180695 3.232074 44 1 0 -3.048006 4.353604 -1.033092 45 1 0 5.093734 -0.861397 2.290931 46 1 0 3.092495 -0.211898 -1.435499 47 1 0 7.227138 -0.212461 1.271166 48 1 0 5.247053 0.436296 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534369 4.239801 6.277420 0.000000 5 N 4.946620 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828743 7 N 5.862478 4.479452 6.298306 2.843793 1.349808 8 N 7.011567 4.491319 5.888896 4.798317 2.184344 9 N 9.333278 12.789778 15.664039 9.440789 11.138259 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550778 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952963 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980097 10.094282 5.038297 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617452 25 C 6.978944 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455205 7.721178 27 C 4.959419 8.021470 10.977120 4.825136 6.741606 28 C 6.071266 9.956280 13.448885 7.373212 8.757753 29 C 6.274979 9.377456 12.186076 5.991799 7.904611 30 C 6.752638 10.270827 13.375275 7.178711 8.844338 31 C 8.176439 11.657239 14.625900 8.403760 10.092680 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253343 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908471 4.700923 7.049415 3.819857 5.900684 38 H 5.137416 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645762 2.961080 5.841405 4.859874 2.124632 43 H 2.445002 6.781912 11.049842 6.068056 6.570665 44 H 7.934102 5.977134 6.585543 4.657650 3.120195 45 H 4.433385 8.663247 12.603468 6.945411 7.931005 46 H 4.880081 7.400460 10.050732 3.912008 6.109869 47 H 6.772712 10.812575 14.442369 8.405227 9.648403 48 H 7.094059 9.852422 12.296680 6.158025 8.238425 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834722 12.916043 0.000000 10 C 3.194214 2.957285 4.400518 10.307659 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547415 2.418461 3.593634 10.365645 1.543370 13 C 4.628598 3.288606 4.147157 11.729990 1.526363 14 C 2.979500 5.373905 6.881708 10.002827 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236196 12.846173 2.558862 17 C 5.429854 3.619113 4.531078 12.087809 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964593 4.700315 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434569 3.828263 21 C 6.053856 2.197193 1.319030 12.396286 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791894 8.700633 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976972 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650236 8.743883 4.823101 5.550244 28 C 4.860384 8.826935 10.732097 3.501497 7.862267 29 C 4.194768 7.676733 9.811403 3.503990 6.839527 30 C 5.050895 8.710849 10.759206 2.586587 7.899106 31 C 6.443942 9.855460 11.928242 1.159075 9.216253 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977138 2.711326 4.198532 9.386437 2.147920 34 H 3.942482 3.294437 3.912066 10.968122 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447979 6.769329 10.941955 2.747256 37 H 3.226806 6.382292 7.832656 10.061089 3.485010 38 H 3.768414 2.024624 4.126308 9.647563 1.926691 39 H 5.185100 3.571818 4.909202 11.367043 2.702149 40 H 7.561206 5.763777 5.176220 14.983011 4.705574 41 H 7.497358 5.199546 5.614893 13.827615 4.698394 42 H 6.355838 3.221359 2.146397 12.959780 3.911457 43 H 3.346880 7.271239 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218623 4.891956 45 H 4.091831 8.317125 9.969843 5.620910 7.052488 46 H 2.428332 5.933466 8.088070 5.642346 4.775031 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846637 10.046467 3.484270 7.171964 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995703 5.366319 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501150 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774631 6.983539 5.293222 4.100222 28 C 7.328224 7.754272 9.364839 7.626029 5.958056 29 C 6.537152 7.042571 8.246559 6.554556 5.481920 30 C 7.501973 7.943374 9.359980 7.624931 6.283419 31 C 8.873260 9.269096 10.655305 8.922734 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703448 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749423 6.231313 5.502958 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779735 8.538662 6.892033 4.845438 46 H 4.519082 5.192210 6.137593 4.513457 3.686331 47 H 8.268458 8.647566 10.346989 8.606372 6.854278 48 H 6.995146 7.489950 8.494192 6.867050 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804916 4.131264 4.812835 22 C 6.620178 7.215324 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521427 4.155539 7.319576 5.120154 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042522 3.769098 11.619245 11.420359 29 C 9.370708 8.632020 3.747967 10.643848 9.987400 30 C 10.402835 9.856778 4.259227 11.716546 11.226897 31 C 11.743534 11.068673 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600562 4.956727 36 H 3.415806 2.923454 5.315200 4.191090 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694767 7.032602 4.001134 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060212 5.861205 5.188250 45 H 9.207632 9.455104 2.734137 10.574120 10.798560 46 H 7.291323 6.512898 2.653293 8.536374 7.867826 47 H 11.198417 11.070648 4.643284 12.560335 12.448111 48 H 9.705421 8.710575 4.612886 10.921151 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847665 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216024 8.073966 0.000000 26 C 8.889416 3.026678 11.028800 1.398222 9.189532 27 C 8.047344 3.762481 9.668264 1.398191 7.930191 28 C 9.956598 4.405712 12.120125 2.416767 10.051003 29 C 9.210155 4.942933 10.891592 2.416757 8.909794 30 C 10.106880 5.207367 12.063350 2.792942 9.928094 31 C 11.354462 6.611674 13.326132 4.220453 11.030714 32 H 4.771386 4.225301 4.816041 5.677279 5.910959 33 H 3.243601 3.768909 6.091358 4.607996 3.877968 34 H 2.645235 4.380473 5.192240 5.889981 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581986 5.059071 5.562390 3.225334 39 H 4.678731 7.179792 3.365265 7.308238 4.239176 40 H 4.578299 8.487908 2.155553 9.943329 5.812657 41 H 5.648269 9.350620 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190638 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427004 44 H 3.124390 8.493811 5.744410 8.685456 1.076893 45 H 9.011164 2.731422 11.279798 2.155349 9.531894 46 H 7.442423 4.017648 8.758577 2.137561 7.220051 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558881 5.880370 11.036017 3.397147 9.038896 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916051 6.773061 6.146181 6.979727 34 H 6.899062 6.377879 8.126458 7.687799 8.479612 35 H 6.150589 4.565747 7.074608 5.743882 6.905390 36 H 7.639323 6.260887 8.677016 7.486559 8.615075 37 H 6.509504 5.482709 7.585329 6.720873 7.682263 38 H 6.873408 5.226636 7.725620 6.299143 7.480119 39 H 8.690663 6.897227 9.565420 7.963968 9.247128 40 H 11.112745 10.182998 12.338481 11.505090 12.523714 41 H 11.112524 9.370712 12.031882 10.437431 11.729575 42 H 9.166605 8.548612 10.314501 9.767916 10.593184 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803741 8.399815 10.562407 9.268862 10.321114 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294472 3.328525 0.000000 34 H 9.846664 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980772 2.482550 4.885743 4.825137 1.768737 38 H 8.647599 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652261 3.442164 40 H 13.875090 4.513952 6.118342 4.702632 6.487317 41 H 12.865168 5.744480 6.555639 6.209519 5.500866 42 H 11.887846 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141619 5.891204 44 H 11.334406 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867572 6.891173 6.631550 46 H 4.589354 5.530701 4.446640 5.899234 3.688207 47 H 2.664816 8.941155 7.651602 8.952887 8.098482 48 H 2.666825 8.004643 6.646423 8.236660 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991692 4.554504 5.339766 4.212590 43 H 6.831469 5.670339 6.556945 8.231802 9.323961 44 H 7.098664 8.263757 3.744278 4.600374 6.581958 45 H 7.972312 6.748450 7.384614 9.197652 11.157183 46 H 5.406830 4.840969 4.341416 5.882835 9.420593 47 H 9.670490 8.509715 8.744785 10.619191 13.242987 48 H 7.709250 7.107692 6.403289 7.938107 11.838662 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505680 4.152652 9.280193 0.000000 45 H 11.556806 9.167438 2.264007 10.224152 0.000000 46 H 8.351950 8.005075 4.767168 7.662343 4.279379 47 H 13.080872 11.118343 4.706557 11.477680 2.452030 48 H 10.373803 10.204463 6.322578 9.286199 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332493696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6934134148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3377 3107. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003388 -0.000002004 2 9 0.000000096 -0.000003719 -0.000001567 3 9 0.000000439 -0.000000407 -0.000001898 4 8 -0.000000015 0.000001436 0.000000476 5 7 -0.000000944 -0.000001899 0.000002843 6 7 0.000000262 0.000000197 -0.000001176 7 7 -0.000000877 -0.000000296 0.000003793 8 7 -0.000001353 -0.000002534 0.000004687 9 7 -0.000000132 0.000005530 0.000002189 10 6 0.000000020 -0.000000371 -0.000000259 11 6 0.000000465 -0.000000704 -0.000002102 12 6 -0.000000453 -0.000001924 0.000001132 13 6 0.000000114 -0.000000412 -0.000000625 14 6 0.000000945 0.000001026 -0.000003408 15 6 0.000000415 -0.000001067 -0.000001761 16 6 0.000000158 -0.000002056 -0.000001309 17 6 0.000000281 0.000001306 -0.000000499 18 6 0.000000132 -0.000000562 -0.000000927 19 6 0.000000354 -0.000002098 -0.000001713 20 6 0.000000283 0.000001317 -0.000000960 21 6 -0.000000994 -0.000003179 0.000003170 22 6 0.000000119 -0.000002526 -0.000001223 23 6 0.000000356 -0.000000415 -0.000001397 24 6 0.000000137 0.000000730 -0.000000262 25 6 -0.000001388 -0.000000567 0.000004888 26 6 0.000000176 0.000000117 -0.000000101 27 6 0.000000177 0.000002655 0.000000163 28 6 -0.000000014 0.000001390 0.000000282 29 6 0.000000272 0.000003859 0.000001017 30 6 0.000000062 0.000003237 0.000000985 31 6 -0.000000456 0.000004397 0.000001844 32 1 0.000000588 -0.000001972 -0.000002821 33 1 -0.000000544 -0.000001672 0.000001662 34 1 -0.000000371 -0.000003379 0.000000500 35 1 0.000000875 0.000002311 -0.000002757 36 1 0.000001045 0.000001339 -0.000003694 37 1 0.000001265 0.000000752 -0.000004753 38 1 -0.000000339 0.000001503 0.000001775 39 1 0.000000227 0.000002625 -0.000000110 40 1 0.000000315 -0.000003436 -0.000002175 41 1 0.000000386 0.000002632 -0.000000807 42 1 -0.000000974 -0.000004549 0.000002518 43 1 0.000000070 -0.000003441 -0.000001173 44 1 -0.000001487 0.000000370 0.000005940 45 1 0.000000011 -0.000001370 -0.000000504 46 1 0.000000166 0.000003090 0.000000176 47 1 -0.000000164 0.000000822 0.000000597 48 1 0.000000031 0.000005303 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000052 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.09D-11 DEPred=-2.23D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.75385660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48340 0.51660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 -0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 -0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 -0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 -0.00000 0.00000 -0.00000 1.79045 A9 1.87175 0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93655 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 -0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 -0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 -0.00000 0.00000 -0.00000 1.90818 A27 2.14037 0.00000 -0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A48 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 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 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.385776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597306 2.605474 2 9 0 -3.552197 -0.914108 1.745977 3 9 0 -6.931267 -0.946171 -1.482606 4 8 0 -0.781813 0.289190 -1.229415 5 7 0 -2.155343 1.985557 0.792050 6 7 0 1.555550 -1.055260 0.244776 7 7 0 -1.943825 2.720326 -0.320315 8 7 0 -3.759633 3.467967 0.783493 9 7 0 8.629814 0.828528 -1.738330 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868842 -1.561524 0.269904 12 6 0 -1.356875 0.807934 1.038802 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487935 -0.938989 15 6 0 0.484342 -1.383563 0.891248 16 6 0 -3.928509 -0.752160 0.455801 17 6 0 -3.410409 -0.241532 -1.794936 18 6 0 2.646543 -0.947026 1.074614 19 6 0 -5.262376 -0.941270 0.156300 20 6 0 -4.740095 -0.422349 -2.148884 21 6 0 -3.247957 2.435156 1.424843 22 6 0 2.385733 -1.203348 2.393207 23 6 0 -5.644070 -0.769091 -1.162317 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930795 3.596654 -0.276124 26 6 0 5.115884 -0.571045 1.249859 27 6 0 4.003009 -0.208045 -0.854879 28 6 0 6.321953 -0.210228 0.681431 29 6 0 5.204987 0.153599 -1.433423 30 6 0 6.373618 0.155414 -0.667384 31 6 0 7.618535 0.527002 -1.258904 32 1 0 -1.530333 -1.997880 1.019773 33 1 0 -0.309799 1.097458 1.110609 34 1 0 -1.677515 0.381422 1.984445 35 1 0 -0.088050 -2.064618 -1.668720 36 1 0 -1.750472 -2.615710 -1.401897 37 1 0 -0.402003 -3.464941 -0.634815 38 1 0 -1.000100 1.231883 -1.316821 39 1 0 -2.680047 0.024199 -2.544444 40 1 0 -5.973702 -1.208784 0.922011 41 1 0 -5.077577 -0.298322 -3.166831 42 1 0 -3.619643 1.987724 2.331493 43 1 0 3.059520 -1.180689 3.232073 44 1 0 -3.048010 4.353609 -1.033078 45 1 0 5.093728 -0.861355 2.290940 46 1 0 3.092505 -0.211938 -1.435512 47 1 0 7.227134 -0.212428 1.271174 48 1 0 5.247065 0.436248 -2.475394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534365 4.239801 6.277420 0.000000 5 N 4.946615 3.356968 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828748 7 N 5.862471 4.479457 6.298309 2.843793 1.349808 8 N 7.011563 4.491323 5.888895 4.798316 2.184344 9 N 9.333278 12.789784 15.664041 9.440795 11.138274 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550773 2.878361 6.364608 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172318 6.371271 2.792283 4.991860 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235077 9.913315 4.311659 5.633648 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788275 3.378351 5.783892 4.210953 1.340288 22 C 1.712068 5.980099 10.094283 5.038294 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603877 11.055696 5.099754 6.617460 25 C 6.978938 4.982169 6.172247 4.057857 2.082776 26 C 4.700953 8.689042 12.358840 6.455202 7.721175 27 C 4.959420 8.021478 10.977124 4.825146 6.741629 28 C 6.071266 9.956282 13.448885 7.373211 8.757754 29 C 6.274980 9.377465 12.186080 5.991809 7.904635 30 C 6.752638 10.270832 13.375277 7.178716 8.844351 31 C 8.176439 11.657245 14.625902 8.403765 10.092694 32 H 2.792565 2.406215 6.044673 3.293906 4.038596 33 H 3.253335 3.868234 7.398987 2.520279 2.072735 34 H 3.180018 2.291222 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936510 2.492932 5.170397 36 H 4.823351 4.006342 5.443759 3.067001 5.113608 37 H 3.908475 4.700920 7.049414 3.819857 5.900684 38 H 5.137410 4.527605 6.320612 0.971575 2.519910 39 H 6.387573 4.477586 4.487982 2.324396 3.905693 40 H 6.925845 2.574770 2.601553 5.816208 4.980017 41 H 8.292877 5.180893 2.586984 4.748930 5.424785 42 H 5.645760 2.961082 5.841400 4.859873 2.124632 43 H 2.445002 6.781914 11.049842 6.068053 6.570664 44 H 7.934096 5.977139 6.585547 4.657649 3.120195 45 H 4.433385 8.663244 12.603466 6.945404 7.930991 46 H 4.880083 7.400472 10.050737 3.912026 6.109904 47 H 6.772712 10.812574 14.442368 8.405224 9.648397 48 H 7.094060 9.852433 12.296685 6.158040 8.238458 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000070 2.252669 0.000000 9 N 7.584628 10.834737 12.916062 0.000000 10 C 3.194216 2.957286 4.400517 10.307664 0.000000 11 C 2.476815 4.454009 5.823765 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365657 1.543370 13 C 4.628600 3.288609 4.147156 11.729995 1.526363 14 C 2.979498 5.373906 6.881707 10.002822 2.537746 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496482 4.074247 4.236198 12.846177 2.558862 17 C 5.429856 3.619113 4.531075 12.087813 2.539147 18 C 1.374995 6.038773 7.785628 6.845786 4.380059 19 C 6.819453 4.964598 4.700317 14.132047 3.846636 20 C 6.765008 4.586850 4.969376 13.434572 3.828263 21 C 6.053862 2.197193 1.319030 12.396304 3.519274 22 C 2.308005 6.442320 7.885296 7.758007 4.737195 23 C 7.341412 5.155270 5.028910 14.374559 4.311337 24 C 2.445362 6.791899 8.700641 5.379526 5.486834 25 C 6.483744 1.320611 1.351415 11.976989 4.057462 26 C 3.731036 7.945946 9.762475 4.820352 6.766367 27 C 2.813728 6.650259 8.743909 4.823101 5.550253 28 C 4.860385 8.826932 10.732098 3.501497 7.862268 29 C 4.194768 7.676758 9.811430 3.503989 6.839537 30 C 5.050895 8.710860 10.759221 2.586587 7.899111 31 C 6.443942 9.855473 11.928259 1.159075 9.216258 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977145 2.711325 4.198532 9.386451 2.147921 34 H 3.942488 3.294437 3.912067 10.968135 2.193712 35 H 2.716927 5.306391 7.078373 9.185657 2.804509 36 H 4.009528 5.447980 6.769327 10.941951 2.747256 37 H 3.226803 6.382292 7.832655 10.061080 3.485010 38 H 3.768416 2.024624 4.126307 9.647571 1.926692 39 H 5.185101 3.571817 4.909196 11.367046 2.702149 40 H 7.561207 5.763782 5.176223 14.983015 4.705574 41 H 7.497359 5.199547 5.614888 13.827616 4.698394 42 H 6.355845 3.221359 2.146397 12.959799 3.911456 43 H 3.346880 7.271234 8.608508 7.731109 5.745601 44 H 7.216754 2.096394 2.142592 12.218640 4.891957 45 H 4.091832 8.317106 9.969827 5.620910 7.052483 46 H 2.428331 5.933503 8.088107 5.642345 4.775046 47 H 5.825008 9.759117 11.597077 3.479686 8.836926 48 H 4.821950 7.846673 10.046506 3.484270 7.171977 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063836 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371330 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872743 5.810382 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429975 5.995702 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169979 6.492468 24 C 4.914444 5.501157 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621384 8.269686 6.568716 4.715927 27 C 5.179958 5.774651 6.983546 5.293214 4.100222 28 C 7.328225 7.754274 9.364839 7.626031 5.958057 29 C 6.537152 7.042590 8.246567 6.554547 5.481920 30 C 7.501973 7.943385 9.359984 7.624927 6.283419 31 C 8.873260 9.269107 10.655309 8.922730 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997312 35 H 2.149651 4.146342 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688821 3.745829 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878436 40 H 5.158417 5.039433 3.415549 5.669543 6.460482 41 H 5.578555 5.723178 3.413903 5.318315 6.969986 42 H 4.941075 2.860607 3.749420 6.231311 5.502961 43 H 4.934725 5.316917 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786203 7.210400 7.006832 45 H 6.334593 6.779724 8.538658 6.892042 4.845439 46 H 4.519081 5.192239 6.137604 4.513442 3.686331 47 H 8.268459 8.647563 10.346988 8.606376 6.854279 48 H 6.995146 7.489976 8.494202 6.867037 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190230 6.804921 4.131264 4.812830 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521431 4.155538 7.319578 5.120158 4.788860 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057476 7.472857 2.471646 9.349195 8.840941 28 C 10.267258 10.042522 3.769099 11.619245 11.420359 29 C 9.370716 8.632025 3.747967 10.643854 9.987405 30 C 10.402839 9.856780 4.259227 11.716549 11.226899 31 C 11.743538 11.068676 5.686718 13.041338 12.426949 32 H 2.760640 3.813401 4.307388 3.973683 4.777578 33 H 4.116421 4.455207 3.594603 5.440141 5.706280 34 H 2.947666 4.204131 4.614113 4.235901 5.206712 35 H 4.580967 3.791786 4.031488 5.600559 4.956725 36 H 3.415803 2.923456 5.315200 4.191086 3.782416 37 H 4.580924 4.559249 4.307629 5.533354 5.510791 38 H 3.956538 2.865159 4.874896 5.005964 4.173293 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334755 4.694761 7.032609 4.001131 5.209381 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390818 4.671947 8.060213 5.861210 5.188251 45 H 9.207629 9.455100 2.734137 10.574118 10.798558 46 H 7.291334 6.512907 2.653294 8.536383 7.867833 47 H 11.198416 11.070646 4.643283 12.560335 12.448109 48 H 9.705430 8.710584 4.612886 10.921159 10.029315 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764657 8.792500 0.000000 24 C 7.847674 2.534264 9.728023 0.000000 25 C 2.083976 7.644005 5.216026 8.073972 0.000000 26 C 8.889414 3.026677 11.028799 1.398222 9.189525 27 C 8.047369 3.762482 9.668268 1.398191 7.930216 28 C 9.956600 4.405711 12.120125 2.416767 10.051000 29 C 9.210181 4.942933 10.891597 2.416757 8.909821 30 C 10.106895 5.207367 12.063353 2.792942 9.928107 31 C 11.354479 6.611674 13.326134 4.220453 11.030729 32 H 4.771386 4.225301 4.816043 5.677279 5.910960 33 H 3.243601 3.768907 6.091358 4.608004 3.877967 34 H 2.645235 4.380475 5.192239 5.889990 4.125361 35 H 6.308970 4.833284 5.727494 4.808713 6.486179 36 H 5.978643 5.788417 4.315959 6.336005 6.422927 37 H 6.866789 4.696295 5.918203 5.337357 7.509299 38 H 3.743988 5.581982 5.059073 5.562392 3.225333 39 H 4.678726 7.179791 3.365266 7.308238 4.239173 40 H 4.578300 8.487909 2.155553 9.943331 5.812663 41 H 5.648263 9.350619 2.135559 9.735986 5.304309 42 H 1.077201 6.800830 4.889279 8.190648 3.140515 43 H 7.491641 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493807 5.744414 8.685460 1.076893 45 H 9.011150 2.731420 11.279796 2.155349 9.531875 46 H 7.442459 4.017649 8.758584 2.137561 7.220090 47 H 10.805593 5.067548 13.111050 3.397111 10.958410 48 H 9.558916 5.880371 11.036024 3.397147 9.038935 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678145 4.916075 6.773063 6.146205 6.979740 34 H 6.899063 6.377898 8.126462 7.687818 8.479623 35 H 6.150593 4.565738 7.074611 5.743874 6.905387 36 H 7.639326 6.260880 8.677018 7.486552 8.615072 37 H 6.509508 5.482693 7.585331 6.720858 7.682256 38 H 6.873402 5.226651 7.725617 6.299158 7.480125 39 H 8.690661 6.897232 9.565419 7.963974 9.247131 40 H 11.112745 10.183004 12.338482 11.505096 12.523718 41 H 11.112523 9.370715 12.031881 10.437435 11.729576 42 H 9.166605 8.548636 10.314505 9.767942 10.593200 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803733 8.399840 10.562403 9.268889 10.321126 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294486 3.328523 0.000000 34 H 9.846677 2.571639 1.773962 0.000000 35 H 8.141001 3.051660 4.215752 4.674946 0.000000 36 H 9.883085 2.508916 4.709123 4.522768 1.771593 37 H 8.980763 2.482551 4.885743 4.825138 1.768737 38 H 8.647606 4.021465 2.527252 3.475705 3.438399 39 H 10.390680 4.256088 4.486577 4.652259 3.442165 40 H 13.875094 4.513952 6.118342 4.702632 6.487313 41 H 12.865170 5.744483 6.555638 6.209518 5.500865 42 H 11.887863 4.687309 3.638433 2.544113 6.700398 43 H 6.623420 5.160312 4.587252 5.141621 5.891206 44 H 11.334421 6.845360 4.764001 5.173198 7.096410 45 H 4.572042 6.840010 5.867558 6.891166 6.631560 46 H 4.589354 5.530700 4.446676 5.899260 3.688190 47 H 2.664816 8.941155 7.651597 8.952886 8.098487 48 H 2.666825 8.004642 6.646454 8.236684 5.947143 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783618 0.000000 39 H 3.023019 4.583696 2.405781 0.000000 40 H 5.021520 6.209492 5.975444 4.938088 0.000000 41 H 4.422093 6.188665 4.731794 2.497905 4.283761 42 H 6.214790 6.991691 4.554502 5.339760 4.212588 43 H 6.831470 5.670341 6.556940 8.231801 9.323963 44 H 7.098665 8.263758 3.744278 4.600371 6.581965 45 H 7.972320 6.748464 7.384601 9.197649 11.157181 46 H 5.406817 4.840943 4.341443 5.882844 9.420601 47 H 9.670495 8.509721 8.744777 10.619189 13.242987 48 H 7.709239 7.107670 6.403312 7.938115 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.389268 7.447221 0.000000 44 H 5.505679 4.152652 9.280188 0.000000 45 H 11.556804 9.167428 2.264003 10.224131 0.000000 46 H 8.351956 8.005109 4.767171 7.662382 4.279379 47 H 13.080870 11.118341 4.706555 11.477667 2.452029 48 H 10.373808 10.204496 6.322580 9.286240 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7329788143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931428610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000003371 -0.000002030 2 9 0.000000123 -0.000003729 -0.000001436 3 9 0.000000475 -0.000000401 -0.000001864 4 8 -0.000000025 0.000001440 0.000000495 5 7 -0.000000815 -0.000001877 0.000002587 6 7 0.000000334 0.000000225 -0.000001199 7 7 -0.000000996 -0.000000186 0.000003757 8 7 -0.000001384 -0.000002442 0.000004612 9 7 -0.000000155 0.000005531 0.000002194 10 6 0.000000068 -0.000000361 -0.000000294 11 6 0.000000514 -0.000000684 -0.000002150 12 6 -0.000000417 -0.000001974 0.000001161 13 6 0.000000196 -0.000000357 -0.000000778 14 6 0.000000950 0.000001049 -0.000003424 15 6 0.000000330 -0.000001116 -0.000001687 16 6 0.000000182 -0.000002047 -0.000001288 17 6 0.000000190 0.000001291 -0.000000555 18 6 0.000000212 -0.000000549 -0.000000885 19 6 0.000000238 -0.000002114 -0.000001705 20 6 0.000000353 0.000001310 -0.000000885 21 6 -0.000001105 -0.000003116 0.000003346 22 6 0.000000155 -0.000002521 -0.000001288 23 6 0.000000353 -0.000000380 -0.000001580 24 6 0.000000126 0.000000722 -0.000000237 25 6 -0.000001230 -0.000000761 0.000004926 26 6 -0.000000018 0.000000057 -0.000000118 27 6 0.000000095 0.000002629 0.000000303 28 6 -0.000000044 0.000001287 0.000000569 29 6 -0.000000009 0.000003882 0.000000872 30 6 -0.000000005 0.000003232 0.000001005 31 6 -0.000000035 0.000004514 0.000001659 32 1 0.000000560 -0.000001986 -0.000002792 33 1 -0.000000552 -0.000001668 0.000001668 34 1 -0.000000391 -0.000003393 0.000000526 35 1 0.000000865 0.000002306 -0.000002743 36 1 0.000001042 0.000001337 -0.000003694 37 1 0.000001269 0.000000738 -0.000004745 38 1 -0.000000355 0.000001486 0.000001785 39 1 0.000000202 0.000002600 -0.000000069 40 1 0.000000288 -0.000003437 -0.000002143 41 1 0.000000398 0.000002618 -0.000000766 42 1 -0.000001002 -0.000004580 0.000002604 43 1 0.000000042 -0.000003442 -0.000001198 44 1 -0.000001499 0.000000350 0.000005956 45 1 0.000000038 -0.000001406 -0.000000546 46 1 0.000000182 0.000003131 0.000000178 47 1 -0.000000072 0.000000793 0.000000604 48 1 0.000000060 0.000005369 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.68D-11 DEPred=-1.39D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.28191777D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 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0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00000 0.00000 -3.03220 D49 0.11198 0.00000 0.00000 0.00000 0.00000 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94646 0.00000 0.00000 0.00000 0.00000 -1.94645 D52 -0.92811 -0.00000 0.00000 0.00000 0.00000 -0.92810 D53 2.21608 -0.00000 0.00000 0.00000 0.00000 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12869 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13277 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00001 0.00001 1.85592 D64 -1.27467 0.00000 0.00000 0.00001 0.00001 -1.27466 D65 -2.26969 0.00000 0.00000 0.00001 0.00001 -2.26968 D66 0.88291 0.00000 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0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 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=-6.975490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597319 2.605477 2 9 0 -3.552195 -0.914089 1.745983 3 9 0 -6.931270 -0.946167 -1.482594 4 8 0 -0.781812 0.289175 -1.229424 5 7 0 -2.155332 1.985558 0.792035 6 7 0 1.555547 -1.055263 0.244780 7 7 0 -1.943820 2.720316 -0.320339 8 7 0 -3.759616 3.467975 0.783478 9 7 0 8.629802 0.828561 -1.738322 10 6 0 -1.498920 -0.196721 -0.124170 11 6 0 -0.868844 -1.561530 0.269908 12 6 0 -1.356866 0.807935 1.038791 13 6 0 -2.968061 -0.400396 -0.484619 14 6 0 -0.773305 -2.487948 -0.938980 15 6 0 0.484340 -1.383570 0.891252 16 6 0 -3.928509 -0.752151 0.455806 17 6 0 -3.410410 -0.241546 -1.794937 18 6 0 2.646540 -0.947032 1.074617 19 6 0 -5.262377 -0.941258 0.156309 20 6 0 -4.740097 -0.422361 -2.148881 21 6 0 -3.247938 2.435169 1.424833 22 6 0 2.385732 -1.203359 2.393209 23 6 0 -5.644072 -0.769090 -1.162309 24 6 0 3.940033 -0.573322 0.493289 25 6 0 -2.930785 3.596649 -0.276147 26 6 0 5.115887 -0.571088 1.249851 27 6 0 4.002994 -0.207996 -0.854862 28 6 0 6.321955 -0.210262 0.681424 29 6 0 5.204970 0.153657 -1.433405 30 6 0 6.373609 0.155431 -0.667378 31 6 0 7.618524 0.527027 -1.258896 32 1 0 -1.530337 -1.997879 1.019778 33 1 0 -0.309789 1.097456 1.110593 34 1 0 -1.677504 0.381429 1.984438 35 1 0 -0.088051 -2.064638 -1.668712 36 1 0 -1.750475 -2.615722 -1.401889 37 1 0 -0.402011 -3.464954 -0.634800 38 1 0 -1.000101 1.231866 -1.316838 39 1 0 -2.680048 0.024175 -2.544449 40 1 0 -5.973703 -1.208761 0.922023 41 1 0 -5.077580 -0.298342 -3.166828 42 1 0 -3.619618 1.987747 2.331491 43 1 0 3.059519 -1.180699 3.232076 44 1 0 -3.048003 4.353598 -1.033107 45 1 0 5.093740 -0.861441 2.290920 46 1 0 3.092485 -0.211858 -1.435485 47 1 0 7.227142 -0.212495 1.271157 48 1 0 5.247041 0.436346 -2.475365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534373 4.239801 6.277420 0.000000 5 N 4.946626 3.356962 6.048019 2.974991 0.000000 6 N 2.557928 5.325652 8.661512 3.073115 4.828738 7 N 5.862484 4.479448 6.298301 2.843792 1.349808 8 N 7.011571 4.491316 5.888898 4.798319 2.184344 9 N 9.333277 12.789771 15.664036 9.440783 11.138243 10 C 3.794065 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383418 3.809134 12 C 3.550783 2.878360 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825447 14 C 3.952961 4.172324 6.371274 2.792282 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279064 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535219 6.235073 9.913313 4.311660 5.633641 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596528 21 C 5.788282 3.378348 5.783900 4.210956 1.340288 22 C 1.712068 5.980096 10.094282 5.038300 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603870 11.055693 5.099750 6.617445 25 C 6.978950 4.982160 6.172242 4.057858 2.082776 26 C 4.700953 8.689041 12.358841 6.455208 7.721182 27 C 4.959418 8.021461 10.977116 4.825126 6.741582 28 C 6.071266 9.956279 13.448885 7.373213 8.757754 29 C 6.274979 9.377448 12.186072 5.991788 7.904586 30 C 6.752637 10.270821 13.375272 7.178707 8.844325 31 C 8.176438 11.657233 14.625897 8.403754 10.092665 32 H 2.792565 2.406217 6.044670 3.293906 4.038596 33 H 3.253350 3.868233 7.398988 2.520278 2.072735 34 H 3.180023 2.291221 6.433108 3.337617 2.055085 35 H 4.377385 4.998419 6.936517 2.492932 5.170398 36 H 4.823348 4.006351 5.443764 3.066998 5.113609 37 H 3.908467 4.700925 7.049416 3.819857 5.900684 38 H 5.137423 4.527602 6.320607 0.971575 2.519911 39 H 6.387576 4.477586 4.487982 2.324396 3.905697 40 H 6.925845 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424788 42 H 5.645764 2.961083 5.841416 4.859878 2.124633 43 H 2.445002 6.781911 11.049841 6.068058 6.570666 44 H 7.934109 5.977129 6.585537 4.657650 3.120195 45 H 4.433386 8.663250 12.603470 6.945419 7.931021 46 H 4.880080 7.400448 10.050726 3.911990 6.109833 47 H 6.772713 10.812575 14.442370 8.405231 9.648410 48 H 7.094058 9.852411 12.296674 6.158010 8.238391 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000060 2.252669 0.000000 9 N 7.584627 10.834708 12.916023 0.000000 10 C 3.194212 2.957283 4.400519 10.307652 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547409 2.418460 3.593634 10.365631 1.543370 13 C 4.628597 3.288603 4.147159 11.729985 1.526363 14 C 2.979501 5.373904 6.881710 10.002830 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074238 4.236196 12.846167 2.558862 17 C 5.429854 3.619110 4.531083 12.087805 2.539147 18 C 1.374995 6.038771 7.785621 6.845785 4.380057 19 C 6.819451 4.964588 4.700315 14.132038 3.846636 20 C 6.765007 4.586846 4.969384 13.434566 3.828263 21 C 6.053851 2.197193 1.319030 12.396267 3.519278 22 C 2.308005 6.442328 7.885296 7.758006 4.737197 23 C 7.341410 5.155263 5.028914 14.374552 4.311337 24 C 2.445362 6.791890 8.700625 5.379526 5.486829 25 C 6.483736 1.320611 1.351415 11.976955 4.057461 26 C 3.731034 7.945961 9.762484 4.820352 6.766369 27 C 2.813729 6.650213 8.743857 4.823101 5.550234 28 C 4.860383 8.826939 10.732097 3.501497 7.862267 29 C 4.194768 7.676709 9.811375 3.503989 6.839518 30 C 5.050894 8.710838 10.759190 2.586587 7.899101 31 C 6.443941 9.855447 11.928224 1.159075 9.216247 32 H 3.318408 4.922220 5.907714 10.900656 2.133958 33 H 2.977131 2.711328 4.198532 9.386421 2.147920 34 H 3.942476 3.294436 3.912066 10.968109 2.193712 35 H 2.716929 5.306390 7.078377 9.185663 2.804510 36 H 4.009530 5.447976 6.769331 10.941957 2.747256 37 H 3.226809 6.382290 7.832657 10.061097 3.485011 38 H 3.768414 2.024624 4.126310 9.647555 1.926691 39 H 5.185099 3.571817 4.909207 11.367040 2.702149 40 H 7.561205 5.763772 5.176218 14.983006 4.705574 41 H 7.497358 5.199543 5.614899 13.827612 4.698394 42 H 6.355832 3.221360 2.146397 12.959760 3.911461 43 H 3.346880 7.271243 8.608508 7.731107 5.745604 44 H 7.216748 2.096394 2.142592 12.218606 4.891955 45 H 4.091829 8.317145 9.969861 5.620910 7.052494 46 H 2.428333 5.933427 8.088031 5.642346 4.775015 47 H 5.825006 9.759139 11.597092 3.479686 8.836930 48 H 4.821951 7.846601 10.046427 3.484270 7.171951 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479011 17 C 3.530651 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371322 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704769 4.808444 2.431123 4.633136 6.120546 21 C 4.792446 2.524494 3.429981 5.995706 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047971 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501143 6.979110 5.285144 3.571651 25 C 5.581809 3.461678 4.002652 6.489714 6.150487 26 C 6.144776 6.621388 8.269688 6.568708 4.715925 27 C 5.179958 5.774612 6.983532 5.293231 4.100222 28 C 7.328223 7.754271 9.364839 7.626026 5.958056 29 C 6.537152 7.042551 8.246552 6.554564 5.481920 30 C 7.501972 7.943363 9.359976 7.624933 6.283418 31 C 8.873259 9.269083 10.655300 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997306 35 H 2.149651 4.146341 3.530756 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688817 3.745828 3.730916 39 H 3.703448 3.899320 2.122760 3.538921 4.878436 40 H 5.158419 5.039433 3.415549 5.669549 6.460482 41 H 5.578553 5.723180 3.413903 5.318314 6.969985 42 H 4.941078 2.860607 3.749430 6.231318 5.502957 43 H 4.934725 5.316918 7.124214 5.813532 3.485995 44 H 6.437027 4.441219 4.786198 7.210399 7.006832 45 H 6.334589 6.779746 8.538666 6.892024 4.845436 46 H 4.519082 5.192181 6.137582 4.513473 3.686331 47 H 8.268457 8.647570 10.346991 8.606366 6.854277 48 H 6.995147 7.489924 8.494181 6.867062 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606979 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400176 4.190241 6.804910 4.131268 4.812842 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383506 1.382286 24 C 7.870662 7.705521 1.466535 9.215925 9.074608 25 C 4.521424 4.155539 7.319574 5.120150 4.788860 26 C 9.080990 9.059640 2.503940 10.442280 10.426597 27 C 8.057462 7.472846 2.471646 9.349184 8.840932 28 C 10.267256 10.042523 3.769098 11.619244 11.420359 29 C 9.370701 8.632014 3.747967 10.643842 9.987395 30 C 10.402830 9.856775 4.259227 11.716542 11.226895 31 C 11.743529 11.068669 5.686718 13.041329 12.426944 32 H 2.760639 3.813397 4.307388 3.973681 4.777574 33 H 4.116421 4.455208 3.594595 5.440141 5.706281 34 H 2.947667 4.204133 4.614102 4.235902 5.206715 35 H 4.580973 3.791789 4.031487 5.600565 4.956730 36 H 3.415810 2.923454 5.315200 4.191094 3.782416 37 H 4.580929 4.559248 4.307632 5.533358 5.510790 38 H 3.956534 2.865155 4.874899 5.005959 4.173289 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146782 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334764 4.694776 7.032595 4.001142 5.209398 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390809 4.671945 8.060211 5.861199 5.188247 45 H 9.207635 9.455107 2.734137 10.574123 10.798563 46 H 7.291313 6.512889 2.653293 8.536366 7.867819 47 H 11.198418 11.070650 4.643283 12.560336 12.448113 48 H 9.705411 8.710567 4.612886 10.921143 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764665 8.792500 0.000000 24 C 7.847656 2.534264 9.728021 0.000000 25 C 2.083977 7.644011 5.216022 8.073960 0.000000 26 C 8.889419 3.026678 11.028800 1.398222 9.189540 27 C 8.047319 3.762480 9.668259 1.398191 7.930166 28 C 9.956596 4.405712 12.120125 2.416766 10.051006 29 C 9.210129 4.942932 10.891587 2.416757 8.909767 30 C 10.106865 5.207367 12.063347 2.792941 9.928081 31 C 11.354444 6.611673 13.326128 4.220453 11.030698 32 H 4.771387 4.225302 4.816040 5.677280 5.910958 33 H 3.243600 3.768911 6.091358 4.607987 3.877968 34 H 2.645235 4.380472 5.192241 5.889974 4.125361 35 H 6.308975 4.833281 5.727500 4.808714 6.486181 36 H 5.978650 5.788415 4.315964 6.336006 6.422927 37 H 6.866792 4.696292 5.918205 5.337365 7.509299 38 H 3.743991 5.581992 5.059068 5.562390 3.225334 39 H 4.678738 7.179794 3.365265 7.308237 4.239178 40 H 4.578301 8.487907 2.155553 9.943327 5.812653 41 H 5.648276 9.350620 2.135559 9.735985 5.304311 42 H 1.077201 6.800823 4.889295 8.190627 3.140515 43 H 7.491638 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493815 5.744405 8.685451 1.076893 45 H 9.011178 2.731424 11.279801 2.155349 9.531915 46 H 7.442387 4.017646 8.758570 2.137561 7.220012 47 H 10.805602 5.067550 13.111052 3.397110 10.958431 48 H 9.558844 5.880369 11.036010 3.397147 9.038856 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678151 4.916027 6.773060 6.146157 6.979714 34 H 6.899063 6.377861 8.126456 7.687781 8.479600 35 H 6.150583 4.565755 7.074604 5.743890 6.905391 36 H 7.639318 6.260894 8.677013 7.486566 8.615076 37 H 6.509498 5.482725 7.585326 6.720889 7.682270 38 H 6.873415 5.226622 7.725625 6.299129 7.480114 39 H 8.690665 6.897222 9.565421 7.963963 9.247126 40 H 11.112745 10.182993 12.338480 11.505084 12.523711 41 H 11.112525 9.370708 12.031882 10.437427 11.729573 42 H 9.166604 8.548588 10.314496 9.767890 10.593167 43 H 2.920529 4.305735 4.253358 5.305674 5.289061 44 H 9.803751 8.399790 10.562412 9.268835 10.321102 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294457 3.328526 0.000000 34 H 9.846652 2.571640 1.773962 0.000000 35 H 8.141006 3.051660 4.215749 4.674944 0.000000 36 H 9.883090 2.508917 4.709122 4.522770 1.771593 37 H 8.980779 2.482550 4.885742 4.825137 1.768737 38 H 8.647592 4.021465 2.527254 3.475707 3.438399 39 H 10.390674 4.256084 4.486578 4.652261 3.442166 40 H 13.875086 4.513952 6.118342 4.702633 6.487321 41 H 12.865166 5.744478 6.555639 6.209520 5.500868 42 H 11.887826 4.687312 3.638430 2.544113 6.700404 43 H 6.623419 5.160313 4.587256 5.141618 5.891203 44 H 11.334391 6.845356 4.764003 5.173197 7.096411 45 H 4.572043 6.840007 5.867587 6.891182 6.631540 46 H 4.589354 5.530703 4.446603 5.899208 3.688224 47 H 2.664815 8.941154 7.651607 8.952889 8.098475 48 H 2.666825 8.004645 6.646392 8.236636 5.947168 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920999 4.783618 0.000000 39 H 3.023013 4.583692 2.405779 0.000000 40 H 5.021530 6.209497 5.975440 4.938088 0.000000 41 H 4.422091 6.188663 4.731790 2.497905 4.283760 42 H 6.214801 6.991696 4.554506 5.339775 4.212598 43 H 6.831469 5.670338 6.556950 8.231804 9.323960 44 H 7.098662 8.263756 3.744278 4.600374 6.581951 45 H 7.972303 6.748436 7.384629 9.197657 11.157186 46 H 5.406843 4.840994 4.341390 5.882826 9.420585 47 H 9.670485 8.509707 8.744793 10.619194 13.242988 48 H 7.709260 7.107714 6.403266 7.938098 11.838653 41 42 43 44 45 41 H 0.000000 42 H 6.130528 0.000000 43 H 10.389269 7.447212 0.000000 44 H 5.505678 4.152652 9.280197 0.000000 45 H 11.556809 9.167448 2.264012 10.224175 0.000000 46 H 8.351944 8.005041 4.767166 7.662302 4.279378 47 H 13.080874 11.118344 4.706559 11.477693 2.452030 48 H 10.373798 10.204428 6.322576 9.286158 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890147 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7335005904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936646354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3465 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 -0.000003322 -0.000001898 2 9 0.000000080 -0.000003694 -0.000001643 3 9 0.000000344 -0.000000416 -0.000001954 4 8 -0.000000005 0.000001414 0.000000456 5 7 -0.000001069 -0.000001963 0.000003164 6 7 0.000000195 0.000000215 -0.000001076 7 7 -0.000000804 -0.000000302 0.000003858 8 7 -0.000001211 -0.000002457 0.000004840 9 7 -0.000000286 0.000005460 0.000002259 10 6 -0.000000009 -0.000000401 -0.000000174 11 6 0.000000442 -0.000000706 -0.000002108 12 6 -0.000000489 -0.000001945 0.000001121 13 6 0.000000007 -0.000000475 -0.000000504 14 6 0.000000944 0.000001063 -0.000003390 15 6 0.000000586 -0.000001085 -0.000001938 16 6 0.000000237 -0.000002033 -0.000001371 17 6 0.000000349 0.000001314 -0.000000438 18 6 0.000000106 -0.000000508 -0.000001010 19 6 0.000000328 -0.000002092 -0.000001776 20 6 0.000000252 0.000001322 -0.000001039 21 6 -0.000000899 -0.000003295 0.000002908 22 6 0.000000099 -0.000002619 -0.000001233 23 6 0.000000446 -0.000000436 -0.000001160 24 6 0.000000078 0.000000723 -0.000000286 25 6 -0.000001619 -0.000000504 0.000004721 26 6 0.000000120 0.000000116 -0.000000103 27 6 0.000000101 0.000002607 0.000000251 28 6 -0.000000067 0.000001312 0.000000515 29 6 0.000000076 0.000003843 0.000000905 30 6 -0.000000122 0.000003163 0.000001076 31 6 0.000000166 0.000004631 0.000001553 32 1 0.000000595 -0.000001974 -0.000002813 33 1 -0.000000529 -0.000001680 0.000001658 34 1 -0.000000342 -0.000003349 0.000000476 35 1 0.000000872 0.000002308 -0.000002755 36 1 0.000001034 0.000001340 -0.000003701 37 1 0.000001266 0.000000749 -0.000004757 38 1 -0.000000303 0.000001519 0.000001767 39 1 0.000000249 0.000002630 -0.000000154 40 1 0.000000360 -0.000003431 -0.000002183 41 1 0.000000368 0.000002641 -0.000000843 42 1 -0.000000940 -0.000004544 0.000002429 43 1 0.000000083 -0.000003449 -0.000001156 44 1 -0.000001499 0.000000409 0.000005932 45 1 0.000000029 -0.000001355 -0.000000493 46 1 0.000000183 0.000003098 0.000000167 47 1 -0.000000089 0.000000833 0.000000612 48 1 0.000000060 0.000005327 0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000067 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.50D-11 DEPred=-6.98D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.98398228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26444 0.73556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 -0.00000 0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 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0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 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0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 -0.00000 -0.00000 -0.00000 -0.00000 -3.13722 D102 0.01343 -0.00000 -0.00000 0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D104 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.464129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597309 2.605475 2 9 0 -3.552196 -0.914102 1.745979 3 9 0 -6.931268 -0.946170 -1.482603 4 8 0 -0.781812 0.289186 -1.229418 5 7 0 -2.155340 1.985557 0.792046 6 7 0 1.555549 -1.055261 0.244777 7 7 0 -1.943824 2.720324 -0.320321 8 7 0 -3.759629 3.467969 0.783489 9 7 0 8.629811 0.828536 -1.738328 10 6 0 -1.498921 -0.196716 -0.124166 11 6 0 -0.868842 -1.561526 0.269905 12 6 0 -1.356872 0.807935 1.038799 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773303 -2.487938 -0.938987 15 6 0 0.484342 -1.383565 0.891249 16 6 0 -3.928509 -0.752157 0.455802 17 6 0 -3.410409 -0.241536 -1.794936 18 6 0 2.646542 -0.947028 1.074615 19 6 0 -5.262376 -0.941266 0.156303 20 6 0 -4.740096 -0.422352 -2.148883 21 6 0 -3.247952 2.435159 1.424840 22 6 0 2.385733 -1.203351 2.393207 23 6 0 -5.644070 -0.769091 -1.162315 24 6 0 3.940036 -0.573321 0.493286 25 6 0 -2.930793 3.596653 -0.276130 26 6 0 5.115885 -0.571056 1.249857 27 6 0 4.003005 -0.208032 -0.854875 28 6 0 6.321954 -0.210237 0.681429 29 6 0 5.204982 0.153615 -1.433418 30 6 0 6.373615 0.155419 -0.667382 31 6 0 7.618532 0.527009 -1.258901 32 1 0 -1.530334 -1.997879 1.019774 33 1 0 -0.309797 1.097458 1.110604 34 1 0 -1.677512 0.381424 1.984443 35 1 0 -0.088051 -2.064623 -1.668718 36 1 0 -1.750473 -2.615713 -1.401895 37 1 0 -0.402005 -3.464944 -0.634811 38 1 0 -1.000100 1.231878 -1.316825 39 1 0 -2.680048 0.024192 -2.544446 40 1 0 -5.973702 -1.208777 0.922014 41 1 0 -5.077578 -0.298327 -3.166830 42 1 0 -3.619636 1.987730 2.331493 43 1 0 3.059520 -1.180692 3.232074 44 1 0 -3.048009 4.353606 -1.033086 45 1 0 5.093731 -0.861378 2.290935 46 1 0 3.092500 -0.211916 -1.435505 47 1 0 7.227136 -0.212446 1.271169 48 1 0 5.247058 0.436274 -2.475386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534367 4.239801 6.277420 0.000000 5 N 4.946618 3.356965 6.048019 2.974991 0.000000 6 N 2.557928 5.325655 8.661513 3.073117 4.828745 7 N 5.862475 4.479454 6.298306 2.843793 1.349808 8 N 7.011565 4.491320 5.888895 4.798317 2.184344 9 N 9.333278 12.789780 15.664040 9.440792 11.138266 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340580 2.383417 3.809135 12 C 3.550776 2.878361 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825447 14 C 3.952965 4.172319 6.371272 2.792283 4.991860 15 C 1.745330 4.152661 7.798574 2.983031 4.281209 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235076 9.913314 4.311659 5.633646 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596526 21 C 5.788276 3.378349 5.783894 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038295 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603875 11.055695 5.099753 6.617456 25 C 6.978941 4.982166 6.172245 4.057858 2.082776 26 C 4.700953 8.689041 12.358840 6.455203 7.721177 27 C 4.959419 8.021473 10.977122 4.825141 6.741616 28 C 6.071266 9.956281 13.448885 7.373212 8.757754 29 C 6.274980 9.377460 12.186078 5.991803 7.904622 30 C 6.752638 10.270829 13.375276 7.178713 8.844344 31 C 8.176439 11.657241 14.625901 8.403762 10.092687 32 H 2.792565 2.406216 6.044672 3.293906 4.038596 33 H 3.253339 3.868233 7.398987 2.520279 2.072735 34 H 3.180019 2.291221 6.433107 3.337617 2.055085 35 H 4.377389 4.998416 6.936512 2.492932 5.170397 36 H 4.823351 4.006345 5.443760 3.067000 5.113608 37 H 3.908474 4.700921 7.049415 3.819857 5.900684 38 H 5.137413 4.527604 6.320611 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905694 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424786 42 H 5.645760 2.961081 5.841403 4.859874 2.124632 43 H 2.445002 6.781913 11.049842 6.068054 6.570665 44 H 7.934099 5.977135 6.585544 4.657650 3.120195 45 H 4.433385 8.663245 12.603467 6.945408 7.930999 46 H 4.880082 7.400465 10.050734 3.912016 6.109885 47 H 6.772712 10.812574 14.442368 8.405226 9.648400 48 H 7.094059 9.852427 12.296682 6.158032 8.238440 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000067 2.252669 0.000000 9 N 7.584628 10.834730 12.916052 0.000000 10 C 3.194215 2.957285 4.400517 10.307661 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547417 2.418461 3.593634 10.365650 1.543370 13 C 4.628599 3.288607 4.147156 11.729992 1.526363 14 C 2.979499 5.373905 6.881707 10.002824 2.537746 15 C 1.293521 4.919939 6.446727 8.840630 2.524483 16 C 5.496481 4.074244 4.236197 12.846175 2.558862 17 C 5.429855 3.619112 4.531077 12.087811 2.539147 18 C 1.374995 6.038773 7.785626 6.845786 4.380058 19 C 6.819452 4.964595 4.700315 14.132045 3.846636 20 C 6.765008 4.586849 4.969378 13.434571 3.828263 21 C 6.053859 2.197193 1.319030 12.396295 3.519275 22 C 2.308005 6.442323 7.885296 7.758007 4.737195 23 C 7.341412 5.155268 5.028911 14.374557 4.311337 24 C 2.445362 6.791897 8.700637 5.379526 5.486833 25 C 6.483742 1.320611 1.351415 11.976980 4.057462 26 C 3.731036 7.945950 9.762477 4.820352 6.766367 27 C 2.813728 6.650247 8.743895 4.823101 5.550248 28 C 4.860385 8.826934 10.732098 3.501497 7.862267 29 C 4.194768 7.676745 9.811416 3.503990 6.839532 30 C 5.050895 8.710855 10.759213 2.586587 7.899109 31 C 6.443942 9.855467 11.928250 1.159075 9.216255 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977141 2.711326 4.198532 9.386443 2.147920 34 H 3.942484 3.294437 3.912066 10.968128 2.193712 35 H 2.716928 5.306391 7.078374 9.185659 2.804509 36 H 4.009529 5.447979 6.769328 10.941953 2.747256 37 H 3.226804 6.382292 7.832656 10.061085 3.485010 38 H 3.768415 2.024624 4.126308 9.647567 1.926691 39 H 5.185100 3.571817 4.909200 11.367045 2.702149 40 H 7.561207 5.763779 5.176220 14.983013 4.705574 41 H 7.497359 5.199546 5.614890 13.827615 4.698394 42 H 6.355841 3.221359 2.146397 12.959789 3.911457 43 H 3.346880 7.271237 8.608508 7.731109 5.745602 44 H 7.216753 2.096394 2.142592 12.218632 4.891956 45 H 4.091831 8.317117 9.969836 5.620910 7.052486 46 H 2.428331 5.933483 8.088087 5.642346 4.775038 47 H 5.825007 9.759123 11.597081 3.479686 8.836927 48 H 4.821950 7.846654 10.046485 3.484270 7.171970 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530653 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371327 5.852674 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704770 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492468 24 C 4.914443 5.501153 6.979113 5.285141 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621385 8.269687 6.568714 4.715926 27 C 5.179958 5.774640 6.983542 5.293218 4.100222 28 C 7.328225 7.754273 9.364839 7.626030 5.958056 29 C 6.537152 7.042580 8.246562 6.554552 5.481920 30 C 7.501973 7.943379 9.359982 7.624929 6.283419 31 C 8.873260 9.269101 10.655307 8.922732 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538923 4.878436 40 H 5.158418 5.039433 3.415549 5.669544 6.460482 41 H 5.578555 5.723179 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749422 6.231312 5.502959 43 H 4.934725 5.316917 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006832 45 H 6.334592 6.779730 8.538660 6.892037 4.845438 46 H 4.519081 5.192223 6.137598 4.513450 3.686331 47 H 8.268459 8.647564 10.346988 8.606374 6.854278 48 H 6.995146 7.489962 8.494196 6.867044 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190233 6.804918 4.131264 4.812833 22 C 6.620178 7.215324 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705523 1.466535 9.215928 9.074609 25 C 4.521428 4.155538 7.319577 5.120155 4.788860 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057472 7.472854 2.471646 9.349192 8.840939 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370712 8.632022 3.747967 10.643851 9.987402 30 C 10.402836 9.856779 4.259227 11.716547 11.226898 31 C 11.743536 11.068674 5.686718 13.041336 12.426948 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594601 5.440141 5.706280 34 H 2.947666 4.204131 4.614110 4.235901 5.206713 35 H 4.580969 3.791787 4.031488 5.600560 4.956727 36 H 3.415805 2.923455 5.315200 4.191088 3.782416 37 H 4.580926 4.559249 4.307630 5.533355 5.510791 38 H 3.956537 2.865158 4.874897 5.005963 4.173292 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334756 4.694765 7.032605 4.001133 5.209385 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390815 4.671946 8.060213 5.861206 5.188250 45 H 9.207631 9.455102 2.734137 10.574119 10.798559 46 H 7.291328 6.512902 2.653294 8.536378 7.867829 47 H 11.198416 11.070647 4.643284 12.560335 12.448110 48 H 9.705425 8.710579 4.612886 10.921155 10.029312 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792500 0.000000 24 C 7.847669 2.534264 9.728023 0.000000 25 C 2.083976 7.644007 5.216024 8.073969 0.000000 26 C 8.889415 3.026677 11.028799 1.398222 9.189529 27 C 8.047355 3.762481 9.668266 1.398191 7.930203 28 C 9.956599 4.405712 12.120125 2.416767 10.051002 29 C 9.210167 4.942933 10.891594 2.416757 8.909807 30 C 10.106887 5.207367 12.063351 2.792942 9.928101 31 C 11.354470 6.611674 13.326133 4.220453 11.030721 32 H 4.771386 4.225301 4.816042 5.677279 5.910960 33 H 3.243601 3.768908 6.091358 4.607999 3.877967 34 H 2.645235 4.380474 5.192240 5.889985 4.125361 35 H 6.308972 4.833284 5.727495 4.808713 6.486180 36 H 5.978644 5.788416 4.315961 6.336005 6.422927 37 H 6.866789 4.696294 5.918204 5.337359 7.509299 38 H 3.743989 5.581984 5.059072 5.562391 3.225334 39 H 4.678729 7.179792 3.365265 7.308238 4.239174 40 H 4.578299 8.487908 2.155553 9.943330 5.812659 41 H 5.648267 9.350619 2.135559 9.735986 5.304309 42 H 1.077201 6.800828 4.889282 8.190642 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427002 44 H 3.124390 8.493809 5.744411 8.685459 1.076893 45 H 9.011157 2.731421 11.279798 2.155349 9.531886 46 H 7.442439 4.017648 8.758580 2.137561 7.220069 47 H 10.805595 5.067548 13.111050 3.397111 10.958416 48 H 9.558897 5.880371 11.036020 3.397147 9.038914 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678146 4.916062 6.773062 6.146192 6.979733 34 H 6.899062 6.377887 8.126460 7.687808 8.479617 35 H 6.150591 4.565743 7.074609 5.743878 6.905388 36 H 7.639324 6.260884 8.677017 7.486556 8.615073 37 H 6.509506 5.482701 7.585330 6.720866 7.682260 38 H 6.873405 5.226643 7.725619 6.299150 7.480122 39 H 8.690662 6.897229 9.565420 7.963971 9.247129 40 H 11.112745 10.183001 12.338481 11.505093 12.523716 41 H 11.112524 9.370713 12.031881 10.437433 11.729576 42 H 9.166604 8.548623 10.314503 9.767928 10.593191 43 H 2.920526 4.305738 4.253357 5.305676 5.289062 44 H 9.803738 8.399827 10.562406 9.268875 10.321120 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294478 3.328524 0.000000 34 H 9.846670 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215751 4.674946 0.000000 36 H 9.883086 2.508916 4.709123 4.522769 1.771593 37 H 8.980768 2.482551 4.885743 4.825138 1.768737 38 H 8.647602 4.021465 2.527252 3.475706 3.438399 39 H 10.390678 4.256087 4.486578 4.652260 3.442165 40 H 13.875092 4.513952 6.118342 4.702632 6.487315 41 H 12.865169 5.744481 6.555639 6.209519 5.500866 42 H 11.887853 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587253 5.141620 5.891205 44 H 11.334414 6.845359 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867566 6.891170 6.631554 46 H 4.589354 5.530701 4.446656 5.899246 3.688199 47 H 2.664816 8.941155 7.651600 8.952887 8.098484 48 H 2.666825 8.004642 6.646437 8.236671 5.947150 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921002 4.783618 0.000000 39 H 3.023017 4.583695 2.405781 0.000000 40 H 5.021523 6.209493 5.975443 4.938088 0.000000 41 H 4.422092 6.188664 4.731793 2.497905 4.283761 42 H 6.214792 6.991692 4.554504 5.339764 4.212590 43 H 6.831470 5.670340 6.556943 8.231802 9.323962 44 H 7.098664 8.263757 3.744278 4.600372 6.581960 45 H 7.972315 6.748456 7.384608 9.197651 11.157182 46 H 5.406824 4.840957 4.341428 5.882839 9.420597 47 H 9.670492 8.509718 8.744781 10.619190 13.242987 48 H 7.709245 7.107682 6.403299 7.938110 11.838665 41 42 43 44 45 41 H 0.000000 42 H 6.130514 0.000000 43 H 10.389268 7.447219 0.000000 44 H 5.505679 4.152652 9.280191 0.000000 45 H 11.556805 9.167433 2.264005 10.224143 0.000000 46 H 8.351953 8.005090 4.767169 7.662361 4.279379 47 H 13.080871 11.118341 4.706556 11.477675 2.452030 48 H 10.373806 10.204478 6.322579 9.286219 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331486537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933126989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2024 85. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000003407 -0.000002027 2 9 0.000000117 -0.000003734 -0.000001437 3 9 0.000000457 -0.000000406 -0.000001874 4 8 -0.000000022 0.000001457 0.000000484 5 7 -0.000000733 -0.000001865 0.000002652 6 7 0.000000331 0.000000217 -0.000001161 7 7 -0.000001067 -0.000000220 0.000003756 8 7 -0.000001372 -0.000002379 0.000004608 9 7 -0.000000147 0.000005540 0.000002200 10 6 0.000000060 -0.000000361 -0.000000282 11 6 0.000000510 -0.000000688 -0.000002126 12 6 -0.000000420 -0.000001963 0.000001160 13 6 0.000000183 -0.000000368 -0.000000766 14 6 0.000000947 0.000001043 -0.000003415 15 6 0.000000321 -0.000001078 -0.000001721 16 6 0.000000200 -0.000002045 -0.000001298 17 6 0.000000193 0.000001288 -0.000000561 18 6 0.000000241 -0.000000565 -0.000000877 19 6 0.000000224 -0.000002114 -0.000001705 20 6 0.000000361 0.000001315 -0.000000897 21 6 -0.000001118 -0.000003173 0.000003272 22 6 0.000000154 -0.000002486 -0.000001326 23 6 0.000000364 -0.000000377 -0.000001570 24 6 0.000000113 0.000000712 -0.000000242 25 6 -0.000001232 -0.000000724 0.000004907 26 6 -0.000000024 0.000000064 -0.000000144 27 6 0.000000107 0.000002622 0.000000333 28 6 -0.000000048 0.000001271 0.000000592 29 6 -0.000000032 0.000003884 0.000000865 30 6 -0.000000054 0.000003212 0.000001049 31 6 -0.000000006 0.000004519 0.000001623 32 1 0.000000565 -0.000001986 -0.000002801 33 1 -0.000000549 -0.000001671 0.000001665 34 1 -0.000000386 -0.000003397 0.000000540 35 1 0.000000870 0.000002308 -0.000002752 36 1 0.000001039 0.000001339 -0.000003695 37 1 0.000001267 0.000000744 -0.000004747 38 1 -0.000000347 0.000001474 0.000001789 39 1 0.000000200 0.000002599 -0.000000065 40 1 0.000000290 -0.000003438 -0.000002135 41 1 0.000000396 0.000002618 -0.000000762 42 1 -0.000001004 -0.000004592 0.000002615 43 1 0.000000043 -0.000003441 -0.000001198 44 1 -0.000001499 0.000000346 0.000005967 45 1 0.000000046 -0.000001399 -0.000000548 46 1 0.000000193 0.000003136 0.000000172 47 1 -0.000000069 0.000000796 0.000000594 48 1 0.000000068 0.000005374 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005967 RMS 0.000001941 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 0.000000024 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -6.59D-11 DEPred=-2.46D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.00410520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72714 0.27286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 -0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 -0.00000 0.00000 0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 0.00000 1.55846 A2 1.86691 -0.00000 -0.00000 0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 -0.00000 0.00000 -0.00000 1.95566 A7 1.78906 0.00000 -0.00000 0.00000 0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 0.00000 -0.00000 0.00000 1.87175 A10 1.89741 -0.00000 -0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 -0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 -0.00000 0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A15 1.93655 -0.00000 0.00000 -0.00000 0.00000 1.93655 A16 1.94626 0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 -0.00000 0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 -0.00000 0.00000 -0.00000 1.92173 A19 1.91733 0.00000 -0.00000 0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 -0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 -0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 -0.00000 0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 0.00000 1.93035 A32 1.92289 -0.00000 -0.00000 0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A35 1.89610 0.00000 -0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.693462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597312 2.605475 2 9 0 -3.552196 -0.914098 1.745980 3 9 0 -6.931268 -0.946169 -1.482600 4 8 0 -0.781812 0.289183 -1.229420 5 7 0 -2.155338 1.985558 0.792043 6 7 0 1.555549 -1.055262 0.244778 7 7 0 -1.943822 2.720322 -0.320326 8 7 0 -3.759625 3.467971 0.783486 9 7 0 8.629809 0.828544 -1.738326 10 6 0 -1.498921 -0.196717 -0.124167 11 6 0 -0.868843 -1.561527 0.269906 12 6 0 -1.356871 0.807935 1.038797 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773304 -2.487941 -0.938985 15 6 0 0.484341 -1.383567 0.891250 16 6 0 -3.928509 -0.752155 0.455803 17 6 0 -3.410409 -0.241539 -1.794936 18 6 0 2.646542 -0.947029 1.074615 19 6 0 -5.262376 -0.941264 0.156305 20 6 0 -4.740096 -0.422355 -2.148882 21 6 0 -3.247948 2.435162 1.424838 22 6 0 2.385732 -1.203354 2.393208 23 6 0 -5.644071 -0.769091 -1.162313 24 6 0 3.940035 -0.573322 0.493287 25 6 0 -2.930790 3.596652 -0.276135 26 6 0 5.115885 -0.571065 1.249856 27 6 0 4.003002 -0.208022 -0.854871 28 6 0 6.321954 -0.210244 0.681428 29 6 0 5.204979 0.153627 -1.433414 30 6 0 6.373614 0.155422 -0.667381 31 6 0 7.618530 0.527014 -1.258900 32 1 0 -1.530335 -1.997879 1.019775 33 1 0 -0.309794 1.097457 1.110601 34 1 0 -1.677509 0.381425 1.984441 35 1 0 -0.088051 -2.064627 -1.668716 36 1 0 -1.750474 -2.615716 -1.401893 37 1 0 -0.402007 -3.464947 -0.634808 38 1 0 -1.000100 1.231875 -1.316829 39 1 0 -2.680048 0.024187 -2.544446 40 1 0 -5.973702 -1.208772 0.922017 41 1 0 -5.077578 -0.298332 -3.166830 42 1 0 -3.619632 1.987734 2.331491 43 1 0 3.059520 -1.180695 3.232074 44 1 0 -3.048006 4.353605 -1.033091 45 1 0 5.093734 -0.861396 2.290931 46 1 0 3.092495 -0.211899 -1.435499 47 1 0 7.227137 -0.212460 1.271166 48 1 0 5.247053 0.436295 -2.475380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534368 4.239801 6.277420 0.000000 5 N 4.946620 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325654 8.661513 3.073116 4.828743 7 N 5.862477 4.479452 6.298306 2.843793 1.349808 8 N 7.011567 4.491319 5.888896 4.798318 2.184344 9 N 9.333278 12.789778 15.664039 9.440789 11.138260 10 C 3.794062 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550778 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172321 6.371272 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983031 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279065 17 C 6.194442 3.607011 3.604234 2.740620 3.636980 18 C 2.535220 6.235075 9.913314 4.311659 5.633645 19 C 6.509653 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788278 3.378348 5.783895 4.210954 1.340288 22 C 1.712068 5.980098 10.094282 5.038297 5.775309 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603873 11.055694 5.099752 6.617453 25 C 6.978944 4.982164 6.172246 4.057858 2.082776 26 C 4.700953 8.689042 12.358840 6.455204 7.721178 27 C 4.959419 8.021470 10.977120 4.825137 6.741606 28 C 6.071266 9.956280 13.448885 7.373212 8.757754 29 C 6.274980 9.377457 12.186077 5.991799 7.904612 30 C 6.752638 10.270827 13.375275 7.178711 8.844338 31 C 8.176439 11.657239 14.625900 8.403760 10.092681 32 H 2.792564 2.406217 6.044672 3.293906 4.038596 33 H 3.253342 3.868233 7.398988 2.520279 2.072735 34 H 3.180020 2.291221 6.433107 3.337617 2.055085 35 H 4.377388 4.998417 6.936513 2.492932 5.170397 36 H 4.823350 4.006347 5.443761 3.067000 5.113608 37 H 3.908472 4.700923 7.049415 3.819856 5.900684 38 H 5.137416 4.527603 6.320610 0.971575 2.519911 39 H 6.387574 4.477586 4.487982 2.324396 3.905695 40 H 6.925844 2.574770 2.601552 5.816208 4.980015 41 H 8.292877 5.180893 2.586985 4.748930 5.424787 42 H 5.645762 2.961080 5.841405 4.859875 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570665 44 H 7.934102 5.977134 6.585544 4.657650 3.120195 45 H 4.433385 8.663247 12.603468 6.945411 7.931005 46 H 4.880082 7.400460 10.050732 3.912008 6.109870 47 H 6.772712 10.812575 14.442369 8.405227 9.648403 48 H 7.094059 9.852423 12.296680 6.158026 8.238426 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000065 2.252669 0.000000 9 N 7.584628 10.834723 12.916043 0.000000 10 C 3.194214 2.957285 4.400518 10.307659 0.000000 11 C 2.476815 4.454008 5.823765 9.998490 1.554026 12 C 3.547415 2.418461 3.593634 10.365645 1.543370 13 C 4.628598 3.288606 4.147157 11.729990 1.526363 14 C 2.979499 5.373905 6.881708 10.002826 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074243 4.236197 12.846173 2.558862 17 C 5.429854 3.619113 4.531079 12.087809 2.539147 18 C 1.374995 6.038772 7.785625 6.845786 4.380058 19 C 6.819452 4.964594 4.700316 14.132043 3.846636 20 C 6.765007 4.586849 4.969380 13.434569 3.828263 21 C 6.053856 2.197193 1.319030 12.396287 3.519275 22 C 2.308005 6.442324 7.885296 7.758007 4.737196 23 C 7.341411 5.155267 5.028912 14.374556 4.311337 24 C 2.445362 6.791894 8.700633 5.379526 5.486831 25 C 6.483740 1.320611 1.351415 11.976972 4.057462 26 C 3.731035 7.945953 9.762479 4.820352 6.766368 27 C 2.813729 6.650237 8.743884 4.823101 5.550244 28 C 4.860384 8.826935 10.732097 3.501497 7.862267 29 C 4.194768 7.676734 9.811404 3.503990 6.839528 30 C 5.050895 8.710849 10.759206 2.586587 7.899107 31 C 6.443942 9.855460 11.928243 1.159075 9.216253 32 H 3.318407 4.922222 5.907714 10.900656 2.133958 33 H 2.977138 2.711326 4.198532 9.386437 2.147920 34 H 3.942482 3.294437 3.912066 10.968123 2.193712 35 H 2.716928 5.306391 7.078375 9.185661 2.804509 36 H 4.009529 5.447979 6.769329 10.941955 2.747256 37 H 3.226806 6.382292 7.832656 10.061089 3.485010 38 H 3.768414 2.024624 4.126309 9.647563 1.926691 39 H 5.185100 3.571818 4.909202 11.367043 2.702149 40 H 7.561206 5.763778 5.176220 14.983011 4.705574 41 H 7.497358 5.199546 5.614894 13.827615 4.698394 42 H 6.355839 3.221359 2.146397 12.959781 3.911457 43 H 3.346880 7.271238 8.608508 7.731108 5.745603 44 H 7.216751 2.096394 2.142592 12.218624 4.891956 45 H 4.091831 8.317124 9.969843 5.620910 7.052488 46 H 2.428332 5.933467 8.088071 5.642346 4.775031 47 H 5.825007 9.759127 11.597084 3.479686 8.836928 48 H 4.821951 7.846638 10.046468 3.484271 7.171965 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861827 4.479011 17 C 3.530652 3.653555 1.392063 3.568375 4.867125 18 C 3.658291 4.371326 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872745 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429977 5.995704 5.366320 22 C 3.902430 4.459460 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169980 6.492467 24 C 4.914443 5.501150 6.979112 5.285142 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621386 8.269687 6.568712 4.715926 27 C 5.179958 5.774632 6.983539 5.293222 4.100222 28 C 7.328224 7.754273 9.364839 7.626029 5.958056 29 C 6.537152 7.042571 8.246559 6.554556 5.481920 30 C 7.501973 7.943375 9.359980 7.624930 6.283419 31 C 8.873260 9.269096 10.655305 8.922733 7.692211 32 H 1.090999 2.811235 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997309 35 H 2.149651 4.146341 3.530753 1.086864 2.710149 36 H 2.164139 4.222946 2.689156 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703449 3.899319 2.122760 3.538922 4.878436 40 H 5.158418 5.039433 3.415549 5.669546 6.460482 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941076 2.860607 3.749423 6.231313 5.502959 43 H 4.934725 5.316918 7.124213 5.813532 3.485995 44 H 6.437029 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779734 8.538662 6.892034 4.845438 46 H 4.519082 5.192211 6.137594 4.513457 3.686331 47 H 8.268458 8.647566 10.346989 8.606372 6.854278 48 H 6.995146 7.489951 8.494192 6.867049 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400174 4.190235 6.804916 4.131265 4.812835 22 C 6.620178 7.215324 1.368360 7.972829 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870665 7.705523 1.466535 9.215927 9.074609 25 C 4.521428 4.155539 7.319576 5.120155 4.788861 26 C 9.080990 9.059638 2.503940 10.442280 10.426596 27 C 8.057469 7.472852 2.471646 9.349190 8.840937 28 C 10.267257 10.042522 3.769099 11.619245 11.420359 29 C 9.370709 8.632020 3.747967 10.643849 9.987400 30 C 10.402835 9.856778 4.259227 11.716546 11.226897 31 C 11.743534 11.068673 5.686718 13.041334 12.426947 32 H 2.760640 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594599 5.440141 5.706280 34 H 2.947667 4.204132 4.614108 4.235902 5.206714 35 H 4.580970 3.791787 4.031488 5.600561 4.956727 36 H 3.415806 2.923454 5.315200 4.191089 3.782416 37 H 4.580927 4.559248 4.307631 5.533356 5.510790 38 H 3.956536 2.865158 4.874897 5.005962 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694767 7.032602 4.001134 5.209387 43 H 7.531525 8.246989 2.209022 8.875339 9.505987 44 H 5.390814 4.671947 8.060212 5.861206 5.188251 45 H 9.207632 9.455104 2.734137 10.574120 10.798560 46 H 7.291324 6.512898 2.653293 8.536375 7.867827 47 H 11.198417 11.070647 4.643284 12.560335 12.448111 48 H 9.705421 8.710576 4.612886 10.921151 10.029309 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764660 8.792500 0.000000 24 C 7.847666 2.534264 9.728022 0.000000 25 C 2.083977 7.644008 5.216025 8.073966 0.000000 26 C 8.889416 3.026678 11.028800 1.398222 9.189532 27 C 8.047345 3.762481 9.668264 1.398191 7.930192 28 C 9.956598 4.405712 12.120125 2.416767 10.051003 29 C 9.210156 4.942933 10.891592 2.416757 8.909795 30 C 10.106881 5.207367 12.063350 2.792942 9.928095 31 C 11.354463 6.611674 13.326132 4.220453 11.030714 32 H 4.771386 4.225301 4.816041 5.677279 5.910960 33 H 3.243601 3.768909 6.091358 4.607996 3.877968 34 H 2.645235 4.380473 5.192240 5.889982 4.125361 35 H 6.308972 4.833283 5.727496 4.808714 6.486180 36 H 5.978645 5.788416 4.315961 6.336006 6.422927 37 H 6.866790 4.696293 5.918204 5.337361 7.509299 38 H 3.743989 5.581986 5.059071 5.562390 3.225334 39 H 4.678731 7.179792 3.365265 7.308237 4.239177 40 H 4.578299 8.487908 2.155553 9.943329 5.812658 41 H 5.648269 9.350619 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889284 8.190638 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493811 5.744411 8.685456 1.076893 45 H 9.011163 2.731422 11.279798 2.155349 9.531894 46 H 7.442424 4.017648 8.758577 2.137561 7.220052 47 H 10.805597 5.067549 13.111051 3.397111 10.958420 48 H 9.558882 5.880370 11.036017 3.397147 9.038897 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678147 4.916052 6.773061 6.146182 6.979727 34 H 6.899063 6.377880 8.126459 7.687800 8.479612 35 H 6.150589 4.565747 7.074608 5.743882 6.905390 36 H 7.639323 6.260887 8.677016 7.486559 8.615074 37 H 6.509504 5.482708 7.585329 6.720873 7.682263 38 H 6.873408 5.226637 7.725620 6.299144 7.480119 39 H 8.690663 6.897227 9.565420 7.963968 9.247128 40 H 11.112745 10.182999 12.338481 11.505090 12.523715 41 H 11.112524 9.370712 12.031882 10.437431 11.729575 42 H 9.166605 8.548613 10.314501 9.767917 10.593184 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803741 8.399816 10.562407 9.268863 10.321114 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294472 3.328525 0.000000 34 H 9.846665 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674945 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980771 2.482550 4.885743 4.825137 1.768737 38 H 8.647599 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256086 4.486578 4.652261 3.442164 40 H 13.875091 4.513952 6.118342 4.702632 6.487317 41 H 12.865168 5.744480 6.555639 6.209519 5.500866 42 H 11.887846 4.687310 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587254 5.141620 5.891204 44 H 11.334407 6.845359 4.764002 5.173197 7.096411 45 H 4.572043 6.840009 5.867572 6.891173 6.631551 46 H 4.589354 5.530701 4.446641 5.899235 3.688206 47 H 2.664816 8.941155 7.651602 8.952888 8.098482 48 H 2.666825 8.004643 6.646424 8.236661 5.947156 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021525 6.209494 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731793 2.497905 4.283761 42 H 6.214793 6.991693 4.554504 5.339766 4.212590 43 H 6.831470 5.670339 6.556944 8.231802 9.323962 44 H 7.098664 8.263758 3.744278 4.600375 6.581959 45 H 7.972312 6.748451 7.384614 9.197652 11.157183 46 H 5.406830 4.840968 4.341417 5.882835 9.420593 47 H 9.670490 8.509715 8.744784 10.619191 13.242988 48 H 7.709249 7.107691 6.403289 7.938107 11.838662 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.389268 7.447218 0.000000 44 H 5.505681 4.152652 9.280192 0.000000 45 H 11.556806 9.167438 2.264007 10.224151 0.000000 46 H 8.351950 8.005076 4.767168 7.662344 4.279379 47 H 13.080872 11.118343 4.706557 11.477679 2.452030 48 H 10.373803 10.204464 6.322578 9.286201 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890149 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7332211417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933851876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003380 -0.000002013 2 9 0.000000116 -0.000003733 -0.000001465 3 9 0.000000454 -0.000000405 -0.000001880 4 8 -0.000000034 0.000001457 0.000000482 5 7 -0.000000811 -0.000001890 0.000002670 6 7 0.000000300 0.000000211 -0.000001166 7 7 -0.000000985 -0.000000203 0.000003774 8 7 -0.000001385 -0.000002440 0.000004615 9 7 -0.000000126 0.000005536 0.000002185 10 6 0.000000054 -0.000000359 -0.000000281 11 6 0.000000503 -0.000000694 -0.000002115 12 6 -0.000000442 -0.000001961 0.000001138 13 6 0.000000165 -0.000000377 -0.000000727 14 6 0.000000945 0.000001037 -0.000003418 15 6 0.000000349 -0.000001093 -0.000001745 16 6 0.000000202 -0.000002044 -0.000001305 17 6 0.000000208 0.000001298 -0.000000550 18 6 0.000000213 -0.000000550 -0.000000876 19 6 0.000000249 -0.000002113 -0.000001712 20 6 0.000000351 0.000001318 -0.000000913 21 6 -0.000001077 -0.000003148 0.000003273 22 6 0.000000144 -0.000002519 -0.000001297 23 6 0.000000360 -0.000000389 -0.000001525 24 6 0.000000113 0.000000722 -0.000000253 25 6 -0.000001260 -0.000000714 0.000004908 26 6 0.000000066 0.000000091 -0.000000135 27 6 0.000000153 0.000002636 0.000000260 28 6 -0.000000027 0.000001337 0.000000424 29 6 0.000000134 0.000003871 0.000000946 30 6 0.000000011 0.000003229 0.000001005 31 6 -0.000000279 0.000004446 0.000001765 32 1 0.000000571 -0.000001984 -0.000002802 33 1 -0.000000550 -0.000001669 0.000001662 34 1 -0.000000382 -0.000003391 0.000000532 35 1 0.000000871 0.000002308 -0.000002751 36 1 0.000001043 0.000001338 -0.000003695 37 1 0.000001266 0.000000745 -0.000004749 38 1 -0.000000339 0.000001483 0.000001787 39 1 0.000000205 0.000002608 -0.000000074 40 1 0.000000297 -0.000003440 -0.000002144 41 1 0.000000393 0.000002623 -0.000000772 42 1 -0.000001001 -0.000004581 0.000002599 43 1 0.000000052 -0.000003444 -0.000001190 44 1 -0.000001496 0.000000350 0.000005962 45 1 0.000000031 -0.000001385 -0.000000525 46 1 0.000000180 0.000003115 0.000000171 47 1 -0.000000120 0.000000807 0.000000593 48 1 0.000000049 0.000005338 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000018 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 6.82D-11 DEPred=-2.69D-12 R=-2.53D+01 Trust test=-2.53D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.00071580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 -0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 0.00000 0.00000 0.00000 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D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00000 -0.00000 -3.03221 D49 0.11198 -0.00000 0.00000 -0.00000 -0.00000 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00000 -0.00000 -1.94646 D52 -0.92810 -0.00000 0.00000 -0.00000 -0.00000 -0.92811 D53 2.21608 -0.00000 0.00000 -0.00000 -0.00000 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06609 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85592 -0.00000 0.00000 -0.00001 -0.00001 1.85591 D64 -1.27467 -0.00000 0.00000 -0.00001 -0.00001 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D83 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03079 -0.00000 0.00000 -0.00002 -0.00002 -3.03081 D90 0.11119 -0.00000 0.00000 -0.00002 -0.00002 0.11117 D91 0.11730 -0.00000 0.00000 -0.00002 -0.00002 0.11727 D92 -3.02391 -0.00000 0.00000 -0.00002 -0.00002 -3.02393 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13722 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.460966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597304 2.605474 2 9 0 -3.552197 -0.914110 1.745977 3 9 0 -6.931266 -0.946170 -1.482607 4 8 0 -0.781813 0.289192 -1.229414 5 7 0 -2.155344 1.985556 0.792052 6 7 0 1.555551 -1.055260 0.244776 7 7 0 -1.943826 2.720327 -0.320312 8 7 0 -3.759636 3.467965 0.783494 9 7 0 8.629815 0.828524 -1.738332 10 6 0 -1.498922 -0.196714 -0.124165 11 6 0 -0.868841 -1.561524 0.269904 12 6 0 -1.356876 0.807934 1.038803 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773301 -2.487933 -0.938990 15 6 0 0.484343 -1.383563 0.891248 16 6 0 -3.928509 -0.752161 0.455800 17 6 0 -3.410409 -0.241530 -1.794936 18 6 0 2.646543 -0.947025 1.074614 19 6 0 -5.262376 -0.941271 0.156299 20 6 0 -4.740095 -0.422347 -2.148884 21 6 0 -3.247959 2.435154 1.424843 22 6 0 2.385733 -1.203347 2.393206 23 6 0 -5.644069 -0.769091 -1.162318 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930797 3.596654 -0.276122 26 6 0 5.115883 -0.571040 1.249860 27 6 0 4.003010 -0.208050 -0.854881 28 6 0 6.321953 -0.210224 0.681432 29 6 0 5.204988 0.153593 -1.433425 30 6 0 6.373619 0.155412 -0.667385 31 6 0 7.618536 0.526999 -1.258905 32 1 0 -1.530332 -1.997880 1.019772 33 1 0 -0.309801 1.097458 1.110611 34 1 0 -1.677516 0.381421 1.984446 35 1 0 -0.088050 -2.064616 -1.668721 36 1 0 -1.750471 -2.615709 -1.401898 37 1 0 -0.402002 -3.464939 -0.634817 38 1 0 -1.000100 1.231885 -1.316818 39 1 0 -2.680047 0.024202 -2.544444 40 1 0 -5.973702 -1.208786 0.922009 41 1 0 -5.077576 -0.298318 -3.166831 42 1 0 -3.619646 1.987721 2.331493 43 1 0 3.059520 -1.180689 3.232073 44 1 0 -3.048011 4.353609 -1.033075 45 1 0 5.093727 -0.861345 2.290943 46 1 0 3.092507 -0.211946 -1.435515 47 1 0 7.227133 -0.212420 1.271176 48 1 0 5.247067 0.436238 -2.475397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534363 4.239801 6.277420 0.000000 5 N 4.946614 3.356968 6.048018 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073118 4.828749 7 N 5.862470 4.479457 6.298309 2.843793 1.349808 8 N 7.011562 4.491323 5.888891 4.798315 2.184344 9 N 9.333278 12.789785 15.664042 9.440795 11.138278 10 C 3.794058 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550772 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172317 6.371270 2.792283 4.991859 15 C 1.745330 4.152662 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194441 3.607011 3.604234 2.740620 3.636978 18 C 2.535220 6.235078 9.913315 4.311659 5.633649 19 C 6.509653 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596524 21 C 5.788274 3.378351 5.783889 4.210952 1.340288 22 C 1.712068 5.980099 10.094283 5.038293 5.775308 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603877 11.055696 5.099754 6.617461 25 C 6.978936 4.982169 6.172246 4.057857 2.082776 26 C 4.700953 8.689042 12.358839 6.455201 7.721174 27 C 4.959420 8.021479 10.977124 4.825148 6.741634 28 C 6.071266 9.956282 13.448885 7.373210 8.757754 29 C 6.274980 9.377466 12.186081 5.991810 7.904640 30 C 6.752638 10.270833 13.375277 7.178716 8.844354 31 C 8.176439 11.657246 14.625902 8.403766 10.092698 32 H 2.792565 2.406214 6.044674 3.293906 4.038596 33 H 3.253333 3.868233 7.398987 2.520279 2.072735 34 H 3.180016 2.291221 6.433106 3.337617 2.055085 35 H 4.377391 4.998413 6.936509 2.492932 5.170397 36 H 4.823352 4.006341 5.443759 3.067002 5.113607 37 H 3.908477 4.700919 7.049414 3.819857 5.900684 38 H 5.137408 4.527605 6.320613 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905691 40 H 6.925844 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424783 42 H 5.645760 2.961081 5.841396 4.859872 2.124632 43 H 2.445002 6.781914 11.049843 6.068052 6.570664 44 H 7.934094 5.977139 6.585546 4.657649 3.120195 45 H 4.433385 8.663243 12.603466 6.945402 7.930988 46 H 4.880083 7.400474 10.050738 3.912029 6.109911 47 H 6.772712 10.812574 14.442367 8.405223 9.648396 48 H 7.094060 9.852435 12.296686 6.158043 8.238465 6 7 8 9 10 6 N 0.000000 7 N 5.178804 0.000000 8 N 7.000071 2.252669 0.000000 9 N 7.584628 10.834740 12.916066 0.000000 10 C 3.194217 2.957286 4.400516 10.307666 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547422 2.418461 3.593634 10.365660 1.543369 13 C 4.628600 3.288609 4.147155 11.729995 1.526363 14 C 2.979498 5.373906 6.881706 10.002821 2.537745 15 C 1.293521 4.919938 6.446727 8.840630 2.524483 16 C 5.496482 4.074248 4.236197 12.846178 2.558862 17 C 5.429856 3.619113 4.531072 12.087813 2.539147 18 C 1.374995 6.038773 7.785630 6.845786 4.380059 19 C 6.819453 4.964598 4.700315 14.132048 3.846636 20 C 6.765008 4.586850 4.969373 13.434572 3.828263 21 C 6.053863 2.197193 1.319030 12.396309 3.519274 22 C 2.308005 6.442320 7.885296 7.758007 4.737195 23 C 7.341412 5.155270 5.028908 14.374559 4.311337 24 C 2.445362 6.791900 8.700643 5.379526 5.486835 25 C 6.483745 1.320611 1.351415 11.976993 4.057462 26 C 3.731036 7.945944 9.762474 4.820352 6.766366 27 C 2.813728 6.650264 8.743914 4.823101 5.550255 28 C 4.860385 8.826931 10.732098 3.501497 7.862267 29 C 4.194768 7.676763 9.811436 3.503989 6.839539 30 C 5.050895 8.710863 10.759224 2.586587 7.899112 31 C 6.443942 9.855476 11.928264 1.159075 9.216259 32 H 3.318407 4.922223 5.907714 10.900656 2.133958 33 H 2.977146 2.711325 4.198532 9.386455 2.147921 34 H 3.942489 3.294437 3.912067 10.968138 2.193712 35 H 2.716927 5.306391 7.078372 9.185657 2.804509 36 H 4.009528 5.447981 6.769325 10.941950 2.747256 37 H 3.226802 6.382292 7.832655 10.061078 3.485010 38 H 3.768415 2.024624 4.126307 9.647572 1.926692 39 H 5.185101 3.571816 4.909194 11.367046 2.702149 40 H 7.561208 5.763783 5.176222 14.983016 4.705574 41 H 7.497359 5.199546 5.614884 13.827616 4.698394 42 H 6.355846 3.221359 2.146397 12.959804 3.911455 43 H 3.346879 7.271234 8.608508 7.731109 5.745601 44 H 7.216755 2.096394 2.142592 12.218644 4.891957 45 H 4.091833 8.317102 9.969823 5.620910 7.052482 46 H 2.428330 5.933511 8.088116 5.642345 4.775049 47 H 5.825008 9.759115 11.597076 3.479687 8.836925 48 H 4.821950 7.846681 10.046514 3.484270 7.171980 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861824 4.479011 17 C 3.530653 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371330 5.852675 4.257268 2.213436 19 C 4.438555 4.369378 2.442786 4.872742 5.810383 20 C 4.704770 4.808442 2.431123 4.633135 6.120546 21 C 4.792445 2.524494 3.429973 5.995701 5.366321 22 C 3.902430 4.459460 6.131047 4.767934 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501159 6.979114 5.285140 3.571651 25 C 5.581810 3.461678 4.002654 6.489713 6.150487 26 C 6.144778 6.621384 8.269686 6.568717 4.715927 27 C 5.179958 5.774655 6.983547 5.293212 4.100222 28 C 7.328225 7.754274 9.364839 7.626031 5.958057 29 C 6.537152 7.042594 8.246568 6.554546 5.481920 30 C 7.501973 7.943388 9.359985 7.624927 6.283419 31 C 8.873261 9.269110 10.655310 8.922729 7.692211 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194910 2.997312 35 H 2.149651 4.146342 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215284 2.419913 2.688822 3.745830 3.730911 39 H 3.703450 3.899318 2.122760 3.538924 4.878437 40 H 5.158417 5.039433 3.415549 5.669542 6.460482 41 H 5.578556 5.723178 3.413902 5.318315 6.969986 42 H 4.941074 2.860607 3.749418 6.231309 5.502961 43 H 4.934724 5.316917 7.124213 5.813534 3.485995 44 H 6.437029 4.441220 4.786202 7.210400 7.006832 45 H 6.334593 6.779722 8.538657 6.892044 4.845439 46 H 4.519081 5.192246 6.137606 4.513438 3.686330 47 H 8.268459 8.647562 10.346987 8.606378 6.854279 48 H 6.995146 7.489982 8.494203 6.867034 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400172 4.190228 6.804922 4.131262 4.812827 22 C 6.620179 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870668 7.705524 1.466535 9.215929 9.074610 25 C 4.521430 4.155536 7.319578 5.120158 4.788858 26 C 9.080989 9.059637 2.503940 10.442280 10.426595 27 C 8.057477 7.472858 2.471646 9.349196 8.840942 28 C 10.267257 10.042522 3.769099 11.619245 11.420358 29 C 9.370717 8.632026 3.747967 10.643855 9.987405 30 C 10.402839 9.856781 4.259227 11.716550 11.226899 31 C 11.743539 11.068676 5.686718 13.041338 12.426949 32 H 2.760640 3.813402 4.307388 3.973683 4.777579 33 H 4.116421 4.455207 3.594604 5.440141 5.706279 34 H 2.947666 4.204130 4.614114 4.235901 5.206712 35 H 4.580966 3.791786 4.031488 5.600558 4.956725 36 H 3.415802 2.923456 5.315200 4.191085 3.782416 37 H 4.580924 4.559250 4.307629 5.533354 5.510791 38 H 3.956539 2.865159 4.874895 5.005965 4.173294 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334752 4.694758 7.032610 4.001127 5.209377 43 H 7.531526 8.246989 2.209022 8.875340 9.505986 44 H 5.390818 4.671945 8.060213 5.861210 5.188250 45 H 9.207628 9.455099 2.734137 10.574118 10.798557 46 H 7.291335 6.512908 2.653294 8.536384 7.867834 47 H 11.198415 11.070645 4.643283 12.560334 12.448109 48 H 9.705432 8.710585 4.612886 10.921161 10.029316 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764654 8.792500 0.000000 24 C 7.847676 2.534264 9.728024 0.000000 25 C 2.083976 7.644005 5.216025 8.073973 0.000000 26 C 8.889414 3.026677 11.028799 1.398222 9.189524 27 C 8.047374 3.762482 9.668269 1.398191 7.930221 28 C 9.956601 4.405711 12.120125 2.416767 10.051000 29 C 9.210187 4.942934 10.891597 2.416757 8.909827 30 C 10.106899 5.207368 12.063353 2.792942 9.928110 31 C 11.354483 6.611674 13.326135 4.220453 11.030732 32 H 4.771385 4.225301 4.816043 5.677279 5.910960 33 H 3.243601 3.768907 6.091357 4.608006 3.877967 34 H 2.645235 4.380476 5.192239 5.889991 4.125361 35 H 6.308969 4.833285 5.727493 4.808713 6.486178 36 H 5.978641 5.788417 4.315959 6.336004 6.422927 37 H 6.866788 4.696295 5.918203 5.337356 7.509299 38 H 3.743987 5.581980 5.059074 5.562391 3.225333 39 H 4.678724 7.179791 3.365265 7.308238 4.239171 40 H 4.578298 8.487909 2.155553 9.943332 5.812662 41 H 5.648260 9.350619 2.135559 9.735986 5.304306 42 H 1.077201 6.800831 4.889275 8.190651 3.140515 43 H 7.491642 1.076197 9.758717 2.940266 8.427000 44 H 3.124390 8.493807 5.744413 8.685462 1.076893 45 H 9.011147 2.731420 11.279796 2.155350 9.531871 46 H 7.442466 4.017650 8.758585 2.137561 7.220098 47 H 10.805592 5.067548 13.111049 3.397111 10.958408 48 H 9.558924 5.880372 11.036025 3.397147 9.038943 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678144 4.916080 6.773063 6.146210 6.979743 34 H 6.899063 6.377902 8.126462 7.687822 8.479626 35 H 6.150594 4.565736 7.074612 5.743872 6.905387 36 H 7.639327 6.260878 8.677019 7.486551 8.615072 37 H 6.509510 5.482689 7.585331 6.720854 7.682255 38 H 6.873400 5.226653 7.725615 6.299161 7.480125 39 H 8.690661 6.897233 9.565419 7.963974 9.247131 40 H 11.112745 10.183005 12.338482 11.505097 12.523719 41 H 11.112522 9.370716 12.031881 10.437435 11.729576 42 H 9.166605 8.548642 10.314507 9.767948 10.593203 43 H 2.920525 4.305739 4.253356 5.305677 5.289063 44 H 9.803731 8.399845 10.562402 9.268895 10.321129 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294489 3.328523 0.000000 34 H 9.846679 2.571639 1.773962 0.000000 35 H 8.141000 3.051660 4.215753 4.674946 0.000000 36 H 9.883084 2.508916 4.709123 4.522768 1.771593 37 H 8.980762 2.482551 4.885744 4.825138 1.768737 38 H 8.647606 4.021465 2.527251 3.475705 3.438399 39 H 10.390680 4.256089 4.486577 4.652259 3.442165 40 H 13.875095 4.513952 6.118342 4.702631 6.487312 41 H 12.865170 5.744484 6.555638 6.209517 5.500864 42 H 11.887868 4.687308 3.638433 2.544113 6.700396 43 H 6.623421 5.160312 4.587252 5.141622 5.891206 44 H 11.334424 6.845360 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867555 6.891164 6.631562 46 H 4.589354 5.530699 4.446683 5.899266 3.688186 47 H 2.664816 8.941156 7.651596 8.952886 8.098489 48 H 2.666825 8.004641 6.646461 8.236690 5.947140 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783619 0.000000 39 H 3.023020 4.583697 2.405782 0.000000 40 H 5.021519 6.209491 5.975445 4.938088 0.000000 41 H 4.422094 6.188666 4.731795 2.497905 4.283761 42 H 6.214787 6.991690 4.554502 5.339757 4.212585 43 H 6.831470 5.670341 6.556938 8.231801 9.323963 44 H 7.098664 8.263757 3.744278 4.600370 6.581965 45 H 7.972322 6.748467 7.384597 9.197648 11.157181 46 H 5.406815 4.840937 4.341448 5.882846 9.420603 47 H 9.670496 8.509723 8.744775 10.619188 13.242987 48 H 7.709236 7.107665 6.403316 7.938116 11.838671 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389268 7.447223 0.000000 44 H 5.505677 4.152652 9.280188 0.000000 45 H 11.556803 9.167426 2.264002 10.224126 0.000000 46 H 8.351957 8.005116 4.767171 7.662390 4.279379 47 H 13.080869 11.118341 4.706555 11.477664 2.452029 48 H 10.373809 10.204504 6.322581 9.286249 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625083 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330091054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6931731492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2723 1889. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003482 -0.000002021 2 9 0.000000094 -0.000003711 -0.000001547 3 9 0.000000483 -0.000000400 -0.000001865 4 8 0.000000016 0.000001410 0.000000480 5 7 -0.000000876 -0.000001857 0.000002759 6 7 0.000000378 0.000000200 -0.000001206 7 7 -0.000000980 -0.000000380 0.000003741 8 7 -0.000001377 -0.000002555 0.000004638 9 7 -0.000000182 0.000005544 0.000002221 10 6 0.000000027 -0.000000358 -0.000000286 11 6 0.000000465 -0.000000686 -0.000002148 12 6 -0.000000430 -0.000001896 0.000001180 13 6 0.000000151 -0.000000391 -0.000000676 14 6 0.000000958 0.000001030 -0.000003423 15 6 0.000000354 -0.000001017 -0.000001666 16 6 0.000000094 -0.000002075 -0.000001280 17 6 0.000000263 0.000001286 -0.000000515 18 6 0.000000120 -0.000000620 -0.000000940 19 6 0.000000401 -0.000002088 -0.000001657 20 6 0.000000295 0.000001308 -0.000000926 21 6 -0.000001023 -0.000003145 0.000003271 22 6 0.000000163 -0.000002423 -0.000001263 23 6 0.000000291 -0.000000405 -0.000001506 24 6 0.000000145 0.000000709 -0.000000212 25 6 -0.000001311 -0.000000533 0.000004970 26 6 -0.000000013 0.000000043 -0.000000091 27 6 0.000000082 0.000002645 0.000000266 28 6 -0.000000021 0.000001263 0.000000634 29 6 -0.000000077 0.000003898 0.000000839 30 6 -0.000000068 0.000003226 0.000001046 31 6 0.000000100 0.000004519 0.000001568 32 1 0.000000569 -0.000001977 -0.000002814 33 1 -0.000000543 -0.000001672 0.000001668 34 1 -0.000000377 -0.000003385 0.000000480 35 1 0.000000872 0.000002308 -0.000002749 36 1 0.000001041 0.000001338 -0.000003692 37 1 0.000001268 0.000000740 -0.000004744 38 1 -0.000000378 0.000001502 0.000001772 39 1 0.000000230 0.000002611 -0.000000105 40 1 0.000000290 -0.000003426 -0.000002178 41 1 0.000000389 0.000002619 -0.000000811 42 1 -0.000000967 -0.000004531 0.000002536 43 1 0.000000046 -0.000003435 -0.000001190 44 1 -0.000001483 0.000000353 0.000005927 45 1 0.000000039 -0.000001418 -0.000000555 46 1 0.000000188 0.000003140 0.000000189 47 1 -0.000000057 0.000000786 0.000000597 48 1 0.000000068 0.000005387 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000038 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -4.37D-11 DEPred=-2.46D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.43923808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 -0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 -0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08451 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 -0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A78 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A79 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A80 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A81 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 A83 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A84 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00542 -0.00000 0.00000 0.00000 0.00000 0.00542 D2 -3.12629 -0.00000 0.00000 -0.00000 -0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D4 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13453 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86812 D6 -0.79135 -0.00000 0.00000 -0.00001 -0.00001 -0.79137 D7 1.33325 0.00000 0.00000 -0.00001 -0.00001 1.33324 D8 3.02526 0.00000 0.00000 0.00000 0.00000 3.02527 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 0.00000 0.00000 0.00001 0.00001 -1.01677 D11 1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12593 D13 1.96172 0.00000 0.00000 0.00001 0.00001 1.96173 D14 -2.24869 0.00000 0.00000 0.00001 0.00001 -2.24867 D15 -0.17876 0.00000 0.00000 0.00002 0.00002 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00001 0.00001 -3.13591 D24 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01805 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90424 D31 1.24491 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96559 0.00000 0.00000 0.00001 0.00001 -2.96559 D34 -0.81644 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23424 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 0.00000 0.00000 0.00001 0.00001 1.19046 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28856 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89662 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94917 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 -0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 -0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00001 0.00001 1.19255 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 -0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00002 0.00002 1.85593 D64 -1.27467 0.00000 0.00000 0.00002 0.00002 -1.27465 D65 -2.26969 0.00000 0.00000 0.00002 0.00002 -2.26967 D66 0.88291 0.00000 0.00000 0.00002 0.00002 0.88293 D67 -0.17567 0.00000 0.00000 0.00002 0.00002 -0.17565 D68 2.97693 0.00000 0.00000 0.00002 0.00002 2.97695 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 0.00000 0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03081 0.00000 0.00000 0.00007 0.00007 -3.03074 D90 0.11117 0.00000 0.00000 0.00007 0.00007 0.11125 D91 0.11727 0.00000 0.00000 0.00008 0.00008 0.11735 D92 -3.02393 0.00000 0.00000 0.00008 0.00008 -3.02385 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.050756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597335 2.605478 2 9 0 -3.552192 -0.914068 1.745989 3 9 0 -6.931274 -0.946165 -1.482580 4 8 0 -0.781811 0.289158 -1.229435 5 7 0 -2.155319 1.985560 0.792019 6 7 0 1.555544 -1.055267 0.244783 7 7 0 -1.943814 2.720308 -0.320362 8 7 0 -3.759596 3.467985 0.783464 9 7 0 8.629790 0.828597 -1.738310 10 6 0 -1.498918 -0.196727 -0.124175 11 6 0 -0.868847 -1.561536 0.269910 12 6 0 -1.356856 0.807936 1.038779 13 6 0 -2.968061 -0.400400 -0.484619 14 6 0 -0.773309 -2.487961 -0.938972 15 6 0 0.484337 -1.383577 0.891255 16 6 0 -3.928508 -0.752141 0.455811 17 6 0 -3.410412 -0.241561 -1.794937 18 6 0 2.646537 -0.947039 1.074620 19 6 0 -5.262377 -0.941245 0.156319 20 6 0 -4.740101 -0.422374 -2.148877 21 6 0 -3.247917 2.435181 1.424823 22 6 0 2.385731 -1.203370 2.393211 23 6 0 -5.644075 -0.769089 -1.162300 24 6 0 3.940029 -0.573322 0.493293 25 6 0 -2.930774 3.596647 -0.276169 26 6 0 5.115890 -0.571129 1.249844 27 6 0 4.002981 -0.207947 -0.854846 28 6 0 6.321956 -0.210295 0.681419 29 6 0 5.204954 0.153715 -1.433387 30 6 0 6.373601 0.155448 -0.667370 31 6 0 7.618514 0.527054 -1.258886 32 1 0 -1.530342 -1.997879 1.019782 33 1 0 -0.309778 1.097453 1.110574 34 1 0 -1.677491 0.381437 1.984429 35 1 0 -0.088052 -2.064658 -1.668705 36 1 0 -1.750479 -2.615734 -1.401883 37 1 0 -0.402019 -3.464966 -0.634786 38 1 0 -1.000101 1.231849 -1.316856 39 1 0 -2.680051 0.024149 -2.544454 40 1 0 -5.973704 -1.208738 0.922037 41 1 0 -5.077584 -0.298365 -3.166825 42 1 0 -3.619591 1.987769 2.331489 43 1 0 3.059518 -1.180710 3.232077 44 1 0 -3.047995 4.353589 -1.033135 45 1 0 5.093749 -0.861525 2.290901 46 1 0 3.092465 -0.211779 -1.435460 47 1 0 7.227149 -0.212561 1.271142 48 1 0 5.247018 0.436442 -2.475337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423801 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946637 3.356956 6.048021 2.974992 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828726 7 N 5.862499 4.479439 6.298296 2.843792 1.349808 8 N 7.011580 4.491309 5.888906 4.798323 2.184344 9 N 9.333276 12.789758 15.664032 9.440773 11.138210 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832430 3.130234 6.340578 2.383418 3.809134 12 C 3.550794 2.878358 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172331 6.371277 2.792281 4.991861 15 C 1.745330 4.152659 7.798572 2.983036 4.281205 16 C 5.202575 1.353659 3.579331 3.718341 3.279061 17 C 6.194446 3.607011 3.604234 2.740620 3.636987 18 C 2.535219 6.235068 9.913312 4.311662 5.633634 19 C 6.509652 2.335064 2.339067 4.848678 4.315567 20 C 7.344471 4.101569 2.349372 4.125495 4.596533 21 C 5.788289 3.378343 5.783910 4.210960 1.340288 22 C 1.712068 5.980093 10.094280 5.038306 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603863 11.055691 5.099749 6.617430 25 C 6.978962 4.982151 6.172242 4.057861 2.082776 26 C 4.700954 8.689040 12.358841 6.455215 7.721188 27 C 4.959417 8.021445 10.977110 4.825108 6.741535 28 C 6.071266 9.956275 13.448885 7.373217 8.757751 29 C 6.274977 9.377431 12.186066 5.991770 7.904538 30 C 6.752636 10.270810 13.375269 7.178699 8.844298 31 C 8.176437 11.657221 14.625894 8.403745 10.092635 32 H 2.792564 2.406221 6.044666 3.293906 4.038596 33 H 3.253366 3.868232 7.398989 2.520277 2.072736 34 H 3.180029 2.291220 6.433111 3.337616 2.055085 35 H 4.377381 4.998426 6.936523 2.492932 5.170399 36 H 4.823344 4.006362 5.443768 3.066994 5.113610 37 H 3.908458 4.700932 7.049417 3.819856 5.900684 38 H 5.137437 4.527598 6.320603 0.971576 2.519913 39 H 6.387579 4.477586 4.487982 2.324396 3.905704 40 H 6.925844 2.574771 2.601551 5.816208 4.980010 41 H 8.292878 5.180893 2.586985 4.748930 5.424795 42 H 5.645767 2.961083 5.841433 4.859882 2.124633 43 H 2.445003 6.781908 11.049839 6.068065 6.570668 44 H 7.934122 5.977119 6.585534 4.657651 3.120195 45 H 4.433386 8.663255 12.603473 6.945434 7.931049 46 H 4.880078 7.400425 10.050716 3.911956 6.109763 47 H 6.772713 10.812575 14.442372 8.405240 9.648420 48 H 7.094057 9.852389 12.296665 6.157983 8.238324 6 7 8 9 10 6 N 0.000000 7 N 5.178789 0.000000 8 N 7.000049 2.252669 0.000000 9 N 7.584627 10.834678 12.915983 0.000000 10 C 3.194207 2.957281 4.400521 10.307641 0.000000 11 C 2.476814 4.454005 5.823766 9.998489 1.554026 12 C 3.547397 2.418460 3.593634 10.365605 1.543370 13 C 4.628594 3.288598 4.147163 11.729976 1.526363 14 C 2.979504 5.373902 6.881714 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496476 4.074231 4.236195 12.846158 2.558862 17 C 5.429852 3.619109 4.531094 12.087800 2.539147 18 C 1.374995 6.038769 7.785612 6.845785 4.380055 19 C 6.819448 4.964581 4.700316 14.132031 3.846636 20 C 6.765006 4.586844 4.969397 13.434563 3.828264 21 C 6.053839 2.197193 1.319030 12.396228 3.519280 22 C 2.308006 6.442336 7.885295 7.758005 4.737199 23 C 7.341409 5.155258 5.028922 14.374547 4.311337 24 C 2.445362 6.791880 8.700608 5.379525 5.486823 25 C 6.483728 1.320611 1.351415 11.976920 4.057462 26 C 3.731032 7.945976 9.762490 4.820352 6.766372 27 C 2.813731 6.650167 8.743805 4.823101 5.550216 28 C 4.860382 8.826944 10.732094 3.501497 7.862267 29 C 4.194769 7.676660 9.811319 3.503990 6.839499 30 C 5.050894 8.710816 10.759159 2.586587 7.899091 31 C 6.443941 9.855420 11.928188 1.159075 9.216236 32 H 3.318408 4.922218 5.907714 10.900657 2.133957 33 H 2.977117 2.711330 4.198531 9.386389 2.147920 34 H 3.942461 3.294436 3.912066 10.968081 2.193712 35 H 2.716931 5.306390 7.078383 9.185671 2.804511 36 H 4.009532 5.447973 6.769337 10.941964 2.747256 37 H 3.226817 6.382289 7.832660 10.061115 3.485011 38 H 3.768413 2.024624 4.126313 9.647541 1.926691 39 H 5.185098 3.571820 4.909222 11.367036 2.702149 40 H 7.561203 5.763763 5.176216 14.982998 4.705574 41 H 7.497357 5.199544 5.614915 13.827611 4.698394 42 H 6.355819 3.221359 2.146397 12.959718 3.911465 43 H 3.346880 7.271252 8.608507 7.731106 5.745606 44 H 7.216741 2.096394 2.142592 12.218572 4.891955 45 H 4.091825 8.317182 9.969892 5.620911 7.052504 46 H 2.428336 5.933353 8.087956 5.642346 4.774986 47 H 5.825004 9.759158 11.597104 3.479686 8.836934 48 H 4.821953 7.846530 10.046349 3.484270 7.171926 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480135 0.000000 16 C 3.170364 3.063835 1.389456 3.861835 4.479010 17 C 3.530649 3.653558 1.392063 3.568375 4.867125 18 C 3.658290 4.371313 5.852671 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872753 5.810380 20 C 4.704767 4.808447 2.431124 4.633136 6.120545 21 C 4.792448 2.524494 3.429987 5.995710 5.366315 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169985 6.492466 24 C 4.914443 5.501129 6.979106 5.285147 3.571651 25 C 5.581810 3.461678 4.002652 6.489716 6.150487 26 C 6.144774 6.621391 8.269691 6.568701 4.715924 27 C 5.179959 5.774572 6.983519 5.293249 4.100223 28 C 7.328222 7.754267 9.364839 7.626023 5.958055 29 C 6.537153 7.042511 8.246538 6.554581 5.481921 30 C 7.501971 7.943340 9.359969 7.624940 6.283418 31 C 8.873259 9.269058 10.655292 8.922744 7.692211 32 H 1.090999 2.811237 2.623394 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714521 1.085801 2.893620 4.194909 2.997299 35 H 2.149651 4.146339 3.530760 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419916 2.688814 3.745827 3.730920 39 H 3.703444 3.899323 2.122760 3.538916 4.878436 40 H 5.158421 5.039433 3.415549 5.669556 6.460481 41 H 5.578551 5.723184 3.413903 5.318312 6.969984 42 H 4.941080 2.860607 3.749440 6.231324 5.502951 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786196 7.210400 7.006834 45 H 6.334585 6.779766 8.538673 6.892007 4.845434 46 H 4.519084 5.192122 6.137561 4.513504 3.686332 47 H 8.268455 8.647575 10.346995 8.606357 6.854276 48 H 6.995148 7.489872 8.494163 6.867088 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748060 1.387818 8.076424 2.419903 0.000000 21 C 3.400178 4.190253 6.804899 4.131272 4.812855 22 C 6.620176 7.215326 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074607 25 C 4.521418 4.155545 7.319570 5.120145 4.788865 26 C 9.080991 9.059643 2.503940 10.442280 10.426600 27 C 8.057449 7.472837 2.471646 9.349173 8.840926 28 C 10.267254 10.042525 3.769098 11.619243 11.420361 29 C 9.370688 8.632004 3.747967 10.643831 9.987389 30 C 10.402822 9.856771 4.259226 11.716535 11.226892 31 C 11.743520 11.068665 5.686718 13.041322 12.426941 32 H 2.760639 3.813392 4.307388 3.973680 4.777569 33 H 4.116421 4.455209 3.594585 5.440141 5.706282 34 H 2.947668 4.204135 4.614090 4.235904 5.206718 35 H 4.580980 3.791792 4.031487 5.600572 4.956734 36 H 3.415819 2.923451 5.315201 4.191102 3.782415 37 H 4.580933 4.559245 4.307636 5.533362 5.510788 38 H 3.956531 2.865152 4.874904 5.005955 4.173285 39 H 3.341087 1.079724 6.512560 3.859348 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334772 4.694791 7.032580 4.001154 5.209416 43 H 7.531523 8.246992 2.209022 8.875335 9.505988 44 H 5.390802 4.671948 8.060210 5.861191 5.188249 45 H 9.207641 9.455115 2.734136 10.574127 10.798569 46 H 7.291294 6.512873 2.653292 8.536350 7.867808 47 H 11.198420 11.070654 4.643284 12.560338 12.448117 48 H 9.705393 8.710553 4.612886 10.921128 10.029292 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764675 8.792499 0.000000 24 C 7.847637 2.534264 9.728019 0.000000 25 C 2.083977 7.644016 5.216022 8.073948 0.000000 26 C 8.889420 3.026680 11.028802 1.398222 9.189552 27 C 8.047269 3.762478 9.668251 1.398192 7.930117 28 C 9.956589 4.405713 12.120125 2.416766 10.051009 29 C 9.210076 4.942930 10.891579 2.416757 8.909714 30 C 10.106833 5.207366 12.063343 2.792941 9.928055 31 C 11.354408 6.611673 13.326124 4.220452 11.030667 32 H 4.771388 4.225302 4.816036 5.677280 5.910957 33 H 3.243599 3.768914 6.091359 4.607969 3.877969 34 H 2.645234 4.380466 5.192244 5.889956 4.125361 35 H 6.308979 4.833279 5.727506 4.808716 6.486185 36 H 5.978657 5.788414 4.315968 6.336009 6.422928 37 H 6.866795 4.696289 5.918206 5.337373 7.509300 38 H 3.743994 5.582003 5.059064 5.562388 3.225336 39 H 4.678751 7.179797 3.365265 7.308237 4.239188 40 H 4.578302 8.487905 2.155553 9.943322 5.812645 41 H 5.648292 9.350621 2.135559 9.735985 5.304320 42 H 1.077201 6.800814 4.889311 8.190605 3.140515 43 H 7.491634 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493822 5.744402 8.685442 1.076893 45 H 9.011202 2.731427 11.279805 2.155349 9.531952 46 H 7.442316 4.017643 8.758558 2.137561 7.219935 47 H 10.805608 5.067551 13.111055 3.397110 10.958450 48 H 9.558773 5.880367 11.035999 3.397147 9.038779 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397326 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801540 6.110298 8.060306 7.484091 8.363948 33 H 5.678155 4.915977 6.773055 6.146109 6.979686 34 H 6.899060 6.377822 8.126447 7.687742 8.479575 35 H 6.150575 4.565774 7.074599 5.743907 6.905397 36 H 7.639312 6.260909 8.677009 7.486581 8.615082 37 H 6.509489 5.482757 7.585323 6.720921 7.682285 38 H 6.873429 5.226595 7.725633 6.299101 7.480104 39 H 8.690670 6.897213 9.565424 7.963954 9.247123 40 H 11.112745 10.182982 12.338478 11.505073 12.523703 41 H 11.112529 9.370704 12.031885 10.437423 11.729573 42 H 9.166600 8.548538 10.314484 9.767837 10.593132 43 H 2.920531 4.305732 4.253359 5.305671 5.289060 44 H 9.803767 8.399741 10.562419 9.268781 10.321077 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328529 0.000000 34 H 9.846625 2.571641 1.773962 0.000000 35 H 8.141013 3.051660 4.215744 4.674942 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980796 2.482550 4.885741 4.825135 1.768737 38 H 8.647580 4.021465 2.527256 3.475708 3.438399 39 H 10.390671 4.256078 4.486580 4.652264 3.442166 40 H 13.875078 4.513952 6.118343 4.702635 6.487329 41 H 12.865165 5.744472 6.555641 6.209524 5.500871 42 H 11.887788 4.687315 3.638428 2.544112 6.700409 43 H 6.623418 5.160313 4.587261 5.141613 5.891200 44 H 11.334361 6.845355 4.764004 5.173197 7.096414 45 H 4.572044 6.840002 5.867612 6.891196 6.631522 46 H 4.589355 5.530706 4.446531 5.899155 3.688259 47 H 2.664815 8.941152 7.651613 8.952889 8.098465 48 H 2.666825 8.004648 6.646328 8.236587 5.947195 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.023004 4.583687 2.405777 0.000000 40 H 5.021540 6.209503 5.975435 4.938088 0.000000 41 H 4.422087 6.188659 4.731787 2.497905 4.283760 42 H 6.214812 6.991701 4.554510 5.339790 4.212607 43 H 6.831468 5.670335 6.556962 8.231807 9.323957 44 H 7.098661 8.263757 3.744279 4.600382 6.581941 45 H 7.972287 6.748409 7.384656 9.197665 11.157189 46 H 5.406869 4.841046 4.341339 5.882811 9.420570 47 H 9.670476 8.509695 8.744810 10.619200 13.242989 48 H 7.709283 7.107760 6.403222 7.938085 11.838639 41 42 43 44 45 41 H 0.000000 42 H 6.130547 0.000000 43 H 10.389270 7.447203 0.000000 44 H 5.505683 4.152652 9.280205 0.000000 45 H 11.556815 9.167466 2.264020 10.224217 0.000000 46 H 8.351936 8.004974 4.767160 7.662225 4.279378 47 H 13.080879 11.118344 4.706562 11.477717 2.452031 48 H 10.373790 10.204360 6.322572 9.286077 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338810956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940451439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3182 2885. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2394 765. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000003152 -0.000001870 2 9 0.000000138 -0.000003723 -0.000001422 3 9 0.000000322 -0.000000415 -0.000001962 4 8 -0.000000084 0.000001475 0.000000458 5 7 -0.000000932 -0.000001996 0.000002953 6 7 0.000000087 0.000000257 -0.000001023 7 7 -0.000000886 0.000000056 0.000003847 8 7 -0.000001219 -0.000002214 0.000004846 9 7 -0.000000250 0.000005435 0.000002222 10 6 0.000000067 -0.000000396 -0.000000144 11 6 0.000000515 -0.000000697 -0.000002117 12 6 -0.000000492 -0.000002105 0.000001085 13 6 0.000000085 -0.000000426 -0.000000656 14 6 0.000000940 0.000001112 -0.000003396 15 6 0.000000574 -0.000001224 -0.000002068 16 6 0.000000409 -0.000001968 -0.000001413 17 6 0.000000201 0.000001319 -0.000000542 18 6 0.000000276 -0.000000393 -0.000000904 19 6 -0.000000011 -0.000002135 -0.000001896 20 6 0.000000372 0.000001325 -0.000000975 21 6 -0.000001054 -0.000003299 0.000002977 22 6 0.000000077 -0.000002789 -0.000001279 23 6 0.000000572 -0.000000396 -0.000001250 24 6 0.000000058 0.000000739 -0.000000331 25 6 -0.000001436 -0.000000920 0.000004580 26 6 0.000000120 0.000000133 -0.000000167 27 6 0.000000125 0.000002581 0.000000328 28 6 -0.000000116 0.000001330 0.000000390 29 6 0.000000221 0.000003839 0.000000977 30 6 -0.000000050 0.000003167 0.000001028 31 6 -0.000000061 0.000004627 0.000001692 32 1 0.000000575 -0.000002000 -0.000002758 33 1 -0.000000535 -0.000001676 0.000001648 34 1 -0.000000353 -0.000003355 0.000000558 35 1 0.000000855 0.000002299 -0.000002739 36 1 0.000001027 0.000001339 -0.000003708 37 1 0.000001266 0.000000739 -0.000004755 38 1 -0.000000251 0.000001492 0.000001797 39 1 0.000000204 0.000002604 -0.000000088 40 1 0.000000366 -0.000003445 -0.000002109 41 1 0.000000382 0.000002634 -0.000000761 42 1 -0.000000997 -0.000004625 0.000002555 43 1 0.000000076 -0.000003464 -0.000001181 44 1 -0.000001535 0.000000403 0.000005988 45 1 0.000000038 -0.000001353 -0.000000486 46 1 0.000000171 0.000003112 0.000000150 47 1 -0.000000110 0.000000820 0.000000610 48 1 0.000000043 0.000005329 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005988 RMS 0.000001943 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 0.000000058 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.36D-12 DEPred=-3.05D-11 R=-4.47D-02 Trust test=-4.47D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.00503627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43823 0.56177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 -0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 -0.00000 0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 -0.00000 0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 -0.00000 -0.00000 0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R51 2.69761 -0.00000 -0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A3 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93200 A15 1.93656 0.00000 -0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 -0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 -0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A58 2.10891 0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08451 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.515221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597318 2.605476 2 9 0 -3.552195 -0.914089 1.745982 3 9 0 -6.931270 -0.946168 -1.482595 4 8 0 -0.781812 0.289177 -1.229423 5 7 0 -2.155333 1.985558 0.792037 6 7 0 1.555548 -1.055263 0.244779 7 7 0 -1.943819 2.720319 -0.320334 8 7 0 -3.759619 3.467973 0.783479 9 7 0 8.629804 0.828556 -1.738323 10 6 0 -1.498920 -0.196720 -0.124169 11 6 0 -0.868844 -1.561529 0.269907 12 6 0 -1.356867 0.807935 1.038793 13 6 0 -2.968062 -0.400396 -0.484619 14 6 0 -0.773305 -2.487946 -0.938982 15 6 0 0.484340 -1.383569 0.891251 16 6 0 -3.928509 -0.752151 0.455806 17 6 0 -3.410410 -0.241544 -1.794937 18 6 0 2.646541 -0.947032 1.074616 19 6 0 -5.262377 -0.941259 0.156308 20 6 0 -4.740097 -0.422360 -2.148881 21 6 0 -3.247942 2.435165 1.424833 22 6 0 2.385732 -1.203358 2.393208 23 6 0 -5.644071 -0.769090 -1.162310 24 6 0 3.940033 -0.573322 0.493288 25 6 0 -2.930786 3.596651 -0.276143 26 6 0 5.115886 -0.571080 1.249853 27 6 0 4.002997 -0.208004 -0.854865 28 6 0 6.321954 -0.210255 0.681426 29 6 0 5.204973 0.153648 -1.433408 30 6 0 6.373611 0.155429 -0.667378 31 6 0 7.618526 0.527024 -1.258897 32 1 0 -1.530337 -1.997879 1.019777 33 1 0 -0.309790 1.097456 1.110594 34 1 0 -1.677504 0.381428 1.984439 35 1 0 -0.088052 -2.064635 -1.668714 36 1 0 -1.750475 -2.615720 -1.401891 37 1 0 -0.402010 -3.464952 -0.634803 38 1 0 -1.000099 1.231869 -1.316835 39 1 0 -2.680048 0.024177 -2.544448 40 1 0 -5.973703 -1.208763 0.922022 41 1 0 -5.077580 -0.298340 -3.166828 42 1 0 -3.619624 1.987740 2.331489 43 1 0 3.059520 -1.180700 3.232075 44 1 0 -3.048003 4.353601 -1.033101 45 1 0 5.093737 -0.861426 2.290924 46 1 0 3.092488 -0.211871 -1.435490 47 1 0 7.227140 -0.212483 1.271160 48 1 0 5.247045 0.436330 -2.475370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534371 4.239801 6.277420 0.000000 5 N 4.946624 3.356961 6.048019 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073115 4.828739 7 N 5.862482 4.479449 6.298305 2.843793 1.349808 8 N 7.011570 4.491315 5.888897 4.798318 2.184344 9 N 9.333278 12.789773 15.664037 9.440785 11.138248 10 C 3.794064 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550781 2.878359 6.364608 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825447 14 C 3.952962 4.172324 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194443 3.607011 3.604234 2.740620 3.636982 18 C 2.535220 6.235073 9.913313 4.311660 5.633642 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596528 21 C 5.788281 3.378345 5.783896 4.210955 1.340288 22 C 1.712068 5.980097 10.094282 5.038299 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099751 6.617447 25 C 6.978948 4.982160 6.172244 4.057859 2.082776 26 C 4.700953 8.689041 12.358840 6.455207 7.721180 27 C 4.959418 8.021464 10.977118 4.825130 6.741589 28 C 6.071266 9.956279 13.448885 7.373213 8.757753 29 C 6.274979 9.377450 12.186074 5.991792 7.904594 30 C 6.752638 10.270823 13.375273 7.178708 8.844329 31 C 8.176439 11.657235 14.625898 8.403756 10.092670 32 H 2.792564 2.406218 6.044670 3.293906 4.038596 33 H 3.253348 3.868232 7.398988 2.520278 2.072735 34 H 3.180022 2.291220 6.433108 3.337617 2.055085 35 H 4.377386 4.998419 6.936515 2.492931 5.170397 36 H 4.823348 4.006351 5.443762 3.066998 5.113608 37 H 3.908468 4.700926 7.049415 3.819856 5.900684 38 H 5.137420 4.527602 6.320609 0.971575 2.519911 39 H 6.387575 4.477586 4.487982 2.324396 3.905698 40 H 6.925844 2.574770 2.601552 5.816208 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645763 2.961077 5.841408 4.859875 2.124632 43 H 2.445002 6.781911 11.049841 6.068058 6.570667 44 H 7.934107 5.977130 6.585541 4.657651 3.120195 45 H 4.433386 8.663249 12.603469 6.945416 7.931015 46 H 4.880081 7.400452 10.050728 3.911996 6.109845 47 H 6.772713 10.812575 14.442369 8.405230 9.648407 48 H 7.094058 9.852415 12.296677 6.158015 8.238402 6 7 8 9 10 6 N 0.000000 7 N 5.178797 0.000000 8 N 7.000061 2.252669 0.000000 9 N 7.584627 10.834712 12.916029 0.000000 10 C 3.194212 2.957285 4.400518 10.307655 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547411 2.418461 3.593634 10.365635 1.543370 13 C 4.628597 3.288605 4.147157 11.729987 1.526363 14 C 2.979501 5.373905 6.881708 10.002830 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496479 4.074241 4.236195 12.846169 2.558862 17 C 5.429854 3.619113 4.531081 12.087807 2.539147 18 C 1.374995 6.038771 7.785622 6.845786 4.380057 19 C 6.819451 4.964591 4.700314 14.132040 3.846636 20 C 6.765007 4.586849 4.969383 13.434568 3.828263 21 C 6.053852 2.197193 1.319030 12.396273 3.519276 22 C 2.308005 6.442327 7.885297 7.758006 4.737197 23 C 7.341410 5.155266 5.028912 14.374554 4.311337 24 C 2.445362 6.791890 8.700627 5.379526 5.486829 25 C 6.483737 1.320611 1.351415 11.976960 4.057462 26 C 3.731035 7.945958 9.762482 4.820352 6.766369 27 C 2.813729 6.650220 8.743865 4.823101 5.550237 28 C 4.860384 8.826936 10.732097 3.501497 7.862267 29 C 4.194768 7.676716 9.811384 3.503990 6.839521 30 C 5.050895 8.710841 10.759195 2.586587 7.899103 31 C 6.443942 9.855450 11.928230 1.159075 9.216249 32 H 3.318408 4.922221 5.907713 10.900657 2.133958 33 H 2.977133 2.711326 4.198532 9.386426 2.147920 34 H 3.942477 3.294437 3.912066 10.968112 2.193712 35 H 2.716929 5.306391 7.078376 9.185663 2.804510 36 H 4.009530 5.447978 6.769329 10.941957 2.747256 37 H 3.226809 6.382291 7.832656 10.061095 3.485010 38 H 3.768413 2.024625 4.126309 9.647557 1.926691 39 H 5.185099 3.571820 4.909206 11.367042 2.702149 40 H 7.561205 5.763774 5.176217 14.983008 4.705574 41 H 7.497358 5.199547 5.614897 13.827614 4.698394 42 H 6.355834 3.221359 2.146397 12.959767 3.911458 43 H 3.346880 7.271242 8.608509 7.731108 5.745604 44 H 7.216749 2.096394 2.142592 12.218611 4.891956 45 H 4.091830 8.317137 9.969855 5.620911 7.052492 46 H 2.428333 5.933440 8.088044 5.642346 4.775021 47 H 5.825006 9.759133 11.597089 3.479686 8.836929 48 H 4.821951 7.846612 10.046440 3.484270 7.171956 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861829 4.479011 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371323 5.852673 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872747 5.810382 20 C 4.704768 4.808444 2.431123 4.633135 6.120545 21 C 4.792445 2.524494 3.429978 5.995704 5.366318 22 C 3.902430 4.459461 6.131048 4.767932 2.429741 23 C 5.047970 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501145 6.979110 5.285144 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621387 8.269688 6.568710 4.715925 27 C 5.179959 5.774618 6.983534 5.293229 4.100222 28 C 7.328224 7.754271 9.364839 7.626028 5.958056 29 C 6.537152 7.042557 8.246554 6.554562 5.481920 30 C 7.501973 7.943366 9.359978 7.624933 6.283418 31 C 8.873260 9.269087 10.655302 8.922736 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714523 1.085801 2.893619 4.194910 2.997307 35 H 2.149651 4.146340 3.530755 1.086864 2.710148 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730914 39 H 3.703447 3.899320 2.122760 3.538920 4.878436 40 H 5.158419 5.039432 3.415549 5.669548 6.460482 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749425 6.231314 5.502957 43 H 4.934725 5.316919 7.124214 5.813532 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334590 6.779741 8.538664 6.892028 4.845437 46 H 4.519082 5.192190 6.137586 4.513468 3.686331 47 H 8.268457 8.647568 10.346990 8.606369 6.854278 48 H 6.995147 7.489932 8.494185 6.867059 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380095 2.779701 7.962053 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190237 6.804912 4.131264 4.812838 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870663 7.705522 1.466535 9.215925 9.074608 25 C 4.521425 4.155540 7.319575 5.120152 4.788862 26 C 9.080990 9.059639 2.503940 10.442280 10.426597 27 C 8.057464 7.472848 2.471646 9.349186 8.840934 28 C 10.267256 10.042523 3.769098 11.619244 11.420359 29 C 9.370704 8.632016 3.747967 10.643844 9.987397 30 C 10.402832 9.856776 4.259227 11.716543 11.226896 31 C 11.743531 11.068671 5.686718 13.041331 12.426946 32 H 2.760640 3.813398 4.307388 3.973682 4.777574 33 H 4.116421 4.455208 3.594596 5.440141 5.706281 34 H 2.947667 4.204133 4.614103 4.235902 5.206715 35 H 4.580972 3.791788 4.031488 5.600564 4.956728 36 H 3.415809 2.923453 5.315201 4.191092 3.782415 37 H 4.580928 4.559247 4.307632 5.533358 5.510789 38 H 3.956535 2.865157 4.874898 5.005961 4.173291 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334757 4.694770 7.032598 4.001135 5.209391 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390811 4.671948 8.060211 5.861202 5.188251 45 H 9.207634 9.455106 2.734137 10.574122 10.798562 46 H 7.291317 6.512892 2.653293 8.536369 7.867822 47 H 11.198417 11.070649 4.643284 12.560336 12.448112 48 H 9.705414 8.710570 4.612886 10.921146 10.029305 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764661 8.792499 0.000000 24 C 7.847659 2.534264 9.728021 0.000000 25 C 2.083977 7.644010 5.216023 8.073962 0.000000 26 C 8.889418 3.026678 11.028800 1.398222 9.189537 27 C 8.047327 3.762480 9.668261 1.398191 7.930174 28 C 9.956596 4.405712 12.120125 2.416766 10.051004 29 C 9.210137 4.942932 10.891589 2.416757 8.909776 30 C 10.106870 5.207367 12.063348 2.792942 9.928085 31 C 11.354450 6.611674 13.326130 4.220453 11.030703 32 H 4.771386 4.225301 4.816040 5.677280 5.910959 33 H 3.243600 3.768911 6.091358 4.607989 3.877968 34 H 2.645235 4.380472 5.192241 5.889975 4.125361 35 H 6.308973 4.833282 5.727498 4.808715 6.486181 36 H 5.978647 5.788415 4.315963 6.336007 6.422927 37 H 6.866790 4.696292 5.918204 5.337364 7.509299 38 H 3.743990 5.581990 5.059070 5.562389 3.225334 39 H 4.678735 7.179793 3.365265 7.308237 4.239179 40 H 4.578297 8.487907 2.155553 9.943327 5.812654 41 H 5.648273 9.350620 2.135559 9.735986 5.304313 42 H 1.077201 6.800825 4.889287 8.190631 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427006 44 H 3.124390 8.493814 5.744408 8.685452 1.076893 45 H 9.011173 2.731423 11.279800 2.155349 9.531907 46 H 7.442399 4.017647 8.758573 2.137561 7.220025 47 H 10.805600 5.067549 13.111052 3.397111 10.958427 48 H 9.558856 5.880370 11.036013 3.397147 9.038869 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678149 4.916034 6.773059 6.146164 6.979717 34 H 6.899061 6.377866 8.126455 7.687786 8.479603 35 H 6.150586 4.565754 7.074606 5.743889 6.905392 36 H 7.639320 6.260892 8.677015 7.486565 8.615077 37 H 6.509501 5.482720 7.585328 6.720885 7.682269 38 H 6.873412 5.226626 7.725622 6.299133 7.480115 39 H 8.690665 6.897224 9.565421 7.963965 9.247127 40 H 11.112745 10.182995 12.338480 11.505086 12.523712 41 H 11.112525 9.370710 12.031882 10.437429 11.729574 42 H 9.166604 8.548595 10.314498 9.767899 10.593172 43 H 2.920528 4.305736 4.253358 5.305674 5.289062 44 H 9.803747 8.399798 10.562409 9.268844 10.321105 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294461 3.328526 0.000000 34 H 9.846655 2.571640 1.773962 0.000000 35 H 8.141007 3.051660 4.215749 4.674945 0.000000 36 H 9.883091 2.508917 4.709122 4.522770 1.771593 37 H 8.980778 2.482550 4.885743 4.825137 1.768737 38 H 8.647593 4.021465 2.527253 3.475706 3.438399 39 H 10.390676 4.256084 4.486579 4.652262 3.442164 40 H 13.875087 4.513952 6.118342 4.702633 6.487320 41 H 12.865168 5.744478 6.555639 6.209521 5.500866 42 H 11.887833 4.687309 3.638432 2.544113 6.700400 43 H 6.623420 5.160312 4.587257 5.141618 5.891203 44 H 11.334395 6.845358 4.764002 5.173197 7.096412 45 H 4.572043 6.840007 5.867581 6.891178 6.631544 46 H 4.589354 5.530703 4.446615 5.899216 3.688219 47 H 2.664816 8.941154 7.651604 8.952887 8.098479 48 H 2.666825 8.004644 6.646401 8.236643 5.947165 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921000 4.783618 0.000000 39 H 3.023012 4.583691 2.405781 0.000000 40 H 5.021528 6.209497 5.975441 4.938088 0.000000 41 H 4.422090 6.188662 4.731793 2.497905 4.283760 42 H 6.214795 6.991693 4.554505 5.339770 4.212590 43 H 6.831469 5.670338 6.556948 8.231803 9.323960 44 H 7.098663 8.263757 3.744279 4.600377 6.581954 45 H 7.972307 6.748441 7.384623 9.197655 11.157184 46 H 5.406840 4.840987 4.341398 5.882830 9.420588 47 H 9.670487 8.509711 8.744789 10.619193 13.242988 48 H 7.709258 7.107708 6.403273 7.938101 11.838656 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.389269 7.447216 0.000000 44 H 5.505682 4.152652 9.280196 0.000000 45 H 11.556808 9.167445 2.264010 10.224167 0.000000 46 H 8.351947 8.005052 4.767167 7.662316 4.279379 47 H 13.080873 11.118344 4.706558 11.477688 2.452030 48 H 10.373800 10.204439 6.322577 9.286171 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7334433872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6936074312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1355 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000003407 -0.000002013 2 9 0.000000128 -0.000003747 -0.000001386 3 9 0.000000479 -0.000000403 -0.000001865 4 8 -0.000000041 0.000001487 0.000000474 5 7 -0.000000590 -0.000001911 0.000002560 6 7 0.000000420 0.000000241 -0.000001110 7 7 -0.000001135 -0.000000158 0.000003742 8 7 -0.000001331 -0.000002297 0.000004494 9 7 0.000000016 0.000005598 0.000002124 10 6 0.000000101 -0.000000330 -0.000000343 11 6 0.000000545 -0.000000702 -0.000002103 12 6 -0.000000441 -0.000001951 0.000001140 13 6 0.000000213 -0.000000352 -0.000000802 14 6 0.000000939 0.000001021 -0.000003423 15 6 0.000000249 -0.000001101 -0.000001726 16 6 0.000000229 -0.000002047 -0.000001246 17 6 0.000000131 0.000001289 -0.000000643 18 6 0.000000313 -0.000000556 -0.000000791 19 6 0.000000153 -0.000002121 -0.000001709 20 6 0.000000414 0.000001320 -0.000000878 21 6 -0.000001197 -0.000003125 0.000003292 22 6 0.000000194 -0.000002467 -0.000001479 23 6 0.000000343 -0.000000362 -0.000001656 24 6 0.000000025 0.000000695 -0.000000254 25 6 -0.000001236 -0.000000793 0.000004972 26 6 0.000000033 0.000000074 -0.000000190 27 6 0.000000198 0.000002649 0.000000320 28 6 -0.000000009 0.000001330 0.000000346 29 6 0.000000163 0.000003898 0.000001001 30 6 0.000000102 0.000003257 0.000000976 31 6 -0.000000606 0.000004334 0.000001908 32 1 0.000000550 -0.000001992 -0.000002788 33 1 -0.000000536 -0.000001674 0.000001660 34 1 -0.000000401 -0.000003423 0.000000595 35 1 0.000000878 0.000002320 -0.000002758 36 1 0.000001032 0.000001342 -0.000003697 37 1 0.000001264 0.000000749 -0.000004743 38 1 -0.000000340 0.000001444 0.000001810 39 1 0.000000191 0.000002589 -0.000000035 40 1 0.000000281 -0.000003441 -0.000002111 41 1 0.000000403 0.000002611 -0.000000729 42 1 -0.000001030 -0.000004627 0.000002701 43 1 0.000000028 -0.000003446 -0.000001208 44 1 -0.000001495 0.000000314 0.000005998 45 1 0.000000042 -0.000001414 -0.000000539 46 1 0.000000195 0.000003147 0.000000179 47 1 -0.000000146 0.000000775 0.000000578 48 1 0.000000034 0.000005364 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005998 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000060 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.77D-11 DEPred=-3.52D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.67294895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56480 0.43520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 -0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 -0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 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3.13976 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.368156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597326 2.605477 2 9 0 -3.552194 -0.914079 1.745986 3 9 0 -6.931272 -0.946165 -1.482588 4 8 0 -0.781811 0.289168 -1.229428 5 7 0 -2.155326 1.985559 0.792028 6 7 0 1.555546 -1.055265 0.244781 7 7 0 -1.943814 2.720315 -0.320347 8 7 0 -3.759608 3.467978 0.783469 9 7 0 8.629796 0.828577 -1.738317 10 6 0 -1.498919 -0.196724 -0.124171 11 6 0 -0.868845 -1.561533 0.269909 12 6 0 -1.356862 0.807935 1.038787 13 6 0 -2.968061 -0.400398 -0.484618 14 6 0 -0.773308 -2.487953 -0.938977 15 6 0 0.484339 -1.383574 0.891253 16 6 0 -3.928508 -0.752146 0.455809 17 6 0 -3.410411 -0.241552 -1.794937 18 6 0 2.646539 -0.947036 1.074618 19 6 0 -5.262377 -0.941252 0.156314 20 6 0 -4.740098 -0.422366 -2.148879 21 6 0 -3.247931 2.435172 1.424826 22 6 0 2.385732 -1.203366 2.393210 23 6 0 -5.644073 -0.769089 -1.162305 24 6 0 3.940031 -0.573322 0.493290 25 6 0 -2.930778 3.596649 -0.276157 26 6 0 5.115888 -0.571103 1.249848 27 6 0 4.002989 -0.207977 -0.854856 28 6 0 6.321955 -0.210273 0.681422 29 6 0 5.204964 0.153680 -1.433398 30 6 0 6.373605 0.155439 -0.667375 31 6 0 7.618519 0.527040 -1.258892 32 1 0 -1.530339 -1.997880 1.019780 33 1 0 -0.309784 1.097454 1.110586 34 1 0 -1.677499 0.381432 1.984435 35 1 0 -0.088053 -2.064646 -1.668710 36 1 0 -1.750478 -2.615727 -1.401886 37 1 0 -0.402015 -3.464959 -0.634795 38 1 0 -1.000098 1.231860 -1.316843 39 1 0 -2.680049 0.024164 -2.544450 40 1 0 -5.973703 -1.208750 0.922029 41 1 0 -5.077582 -0.298351 -3.166826 42 1 0 -3.619612 1.987751 2.331485 43 1 0 3.059519 -1.180707 3.232076 44 1 0 -3.047996 4.353595 -1.033118 45 1 0 5.093743 -0.861472 2.290913 46 1 0 3.092477 -0.211828 -1.435476 47 1 0 7.227144 -0.212518 1.271151 48 1 0 5.247032 0.436383 -2.475354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534376 4.239801 6.277420 0.000000 5 N 4.946630 3.356959 6.048020 2.974991 0.000000 6 N 2.557928 5.325650 8.661511 3.073114 4.828732 7 N 5.862489 4.479446 6.298302 2.843792 1.349808 8 N 7.011576 4.491312 5.888898 4.798319 2.184344 9 N 9.333277 12.789766 15.664033 9.440778 11.138228 10 C 3.794067 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550787 2.878358 6.364609 2.396790 1.444033 13 C 4.967951 2.362345 4.123208 2.410380 2.825447 14 C 3.952959 4.172327 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281207 16 C 5.202574 1.353659 3.579331 3.718341 3.279062 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235071 9.913313 4.311660 5.633638 19 C 6.509653 2.335064 2.339067 4.848679 4.315567 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788286 3.378343 5.783899 4.210956 1.340288 22 C 1.712068 5.980096 10.094281 5.038302 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603867 11.055692 5.099749 6.617438 25 C 6.978954 4.982157 6.172243 4.057859 2.082776 26 C 4.700954 8.689041 12.358840 6.455210 7.721183 27 C 4.959418 8.021455 10.977113 4.825118 6.741563 28 C 6.071266 9.956277 13.448884 7.373213 8.757751 29 C 6.274978 9.377441 12.186069 5.991780 7.904566 30 C 6.752637 10.270816 13.375270 7.178703 8.844313 31 C 8.176438 11.657227 14.625895 8.403749 10.092651 32 H 2.792564 2.406220 6.044669 3.293906 4.038596 33 H 3.253356 3.868232 7.398988 2.520278 2.072735 34 H 3.180026 2.291220 6.433109 3.337617 2.055085 35 H 4.377384 4.998422 6.936518 2.492931 5.170397 36 H 4.823347 4.006355 5.443765 3.066997 5.113608 37 H 3.908464 4.700929 7.049416 3.819856 5.900684 38 H 5.137427 4.527601 6.320608 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816208 4.980012 41 H 8.292877 5.180893 2.586985 4.748930 5.424790 42 H 5.645766 2.961077 5.841413 4.859876 2.124633 43 H 2.445002 6.781910 11.049840 6.068061 6.570668 44 H 7.934114 5.977126 6.585538 4.657650 3.120195 45 H 4.433386 8.663252 12.603470 6.945424 7.931030 46 H 4.880079 7.400439 10.050722 3.911976 6.109805 47 H 6.772713 10.812575 14.442370 8.405233 9.648411 48 H 7.094057 9.852402 12.296670 6.157999 8.238363 6 7 8 9 10 6 N 0.000000 7 N 5.178792 0.000000 8 N 7.000055 2.252669 0.000000 9 N 7.584627 10.834692 12.916005 0.000000 10 C 3.194209 2.957284 4.400518 10.307647 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547404 2.418461 3.593634 10.365620 1.543370 13 C 4.628595 3.288603 4.147158 11.729980 1.526363 14 C 2.979503 5.373904 6.881709 10.002834 2.537746 15 C 1.293521 4.919939 6.446724 8.840629 2.524482 16 C 5.496477 4.074238 4.236194 12.846163 2.558862 17 C 5.429852 3.619112 4.531084 12.087802 2.539147 18 C 1.374995 6.038769 7.785617 6.845785 4.380056 19 C 6.819450 4.964588 4.700313 14.132035 3.846636 20 C 6.765006 4.586848 4.969386 13.434564 3.828263 21 C 6.053845 2.197193 1.319030 12.396251 3.519277 22 C 2.308005 6.442330 7.885298 7.758006 4.737198 23 C 7.341409 5.155264 5.028914 14.374549 4.311337 24 C 2.445362 6.791883 8.700618 5.379526 5.486826 25 C 6.483732 1.320611 1.351415 11.976937 4.057461 26 C 3.731033 7.945963 9.762485 4.820352 6.766370 27 C 2.813730 6.650192 8.743836 4.823100 5.550227 28 C 4.860383 8.826937 10.732094 3.501497 7.862266 29 C 4.194769 7.676687 9.811351 3.503989 6.839510 30 C 5.050894 8.710825 10.759176 2.586587 7.899097 31 C 6.443941 9.855432 11.928208 1.159075 9.216241 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977125 2.711327 4.198532 9.386408 2.147920 34 H 3.942470 3.294437 3.912066 10.968097 2.193712 35 H 2.716931 5.306390 7.078377 9.185667 2.804510 36 H 4.009532 5.447976 6.769331 10.941961 2.747256 37 H 3.226813 6.382290 7.832657 10.061105 3.485011 38 H 3.768411 2.024624 4.126309 9.647546 1.926691 39 H 5.185098 3.571821 4.909210 11.367037 2.702149 40 H 7.561204 5.763771 5.176215 14.983002 4.705574 41 H 7.497357 5.199547 5.614901 13.827611 4.698394 42 H 6.355827 3.221359 2.146397 12.959744 3.911459 43 H 3.346879 7.271246 8.608510 7.731107 5.745605 44 H 7.216744 2.096394 2.142592 12.218588 4.891955 45 H 4.091828 8.317156 9.969872 5.620910 7.052497 46 H 2.428334 5.933397 8.088001 5.642346 4.775004 47 H 5.825005 9.759141 11.597095 3.479686 8.836931 48 H 4.821952 7.846570 10.046395 3.484270 7.171941 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568374 4.867125 18 C 3.658291 4.371318 5.852672 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633135 6.120545 21 C 4.792446 2.524494 3.429979 5.995705 5.366317 22 C 3.902430 4.459462 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501137 6.979108 5.285146 3.571651 25 C 5.581809 3.461678 4.002652 6.489714 6.150487 26 C 6.144775 6.621388 8.269689 6.568706 4.715925 27 C 5.179959 5.774596 6.983526 5.293239 4.100222 28 C 7.328223 7.754268 9.364838 7.626026 5.958055 29 C 6.537152 7.042535 8.246546 6.554572 5.481920 30 C 7.501972 7.943353 9.359973 7.624937 6.283418 31 C 8.873259 9.269072 10.655296 8.922740 7.692210 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745828 3.730916 39 H 3.703446 3.899321 2.122760 3.538918 4.878436 40 H 5.158420 5.039432 3.415549 5.669552 6.460481 41 H 5.578552 5.723182 3.413902 5.318312 6.969984 42 H 4.941076 2.860607 3.749428 6.231316 5.502955 43 H 4.934725 5.316920 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786198 7.210399 7.006833 45 H 6.334588 6.779752 8.538668 6.892019 4.845436 46 H 4.519083 5.192158 6.137574 4.513485 3.686332 47 H 8.268456 8.647570 10.346991 8.606364 6.854277 48 H 6.995147 7.489903 8.494173 6.867073 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190241 6.804907 4.131265 4.812842 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705520 1.466535 9.215923 9.074607 25 C 4.521422 4.155541 7.319572 5.120149 4.788862 26 C 9.080990 9.059640 2.503940 10.442280 10.426598 27 C 8.057457 7.472842 2.471646 9.349180 8.840929 28 C 10.267255 10.042523 3.769098 11.619243 11.420359 29 C 9.370695 8.632010 3.747967 10.643838 9.987392 30 C 10.402827 9.856773 4.259227 11.716539 11.226893 31 C 11.743525 11.068666 5.686718 13.041326 12.426942 32 H 2.760640 3.813396 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594590 5.440141 5.706281 34 H 2.947667 4.204134 4.614098 4.235903 5.206716 35 H 4.580975 3.791789 4.031488 5.600567 4.956730 36 H 3.415813 2.923452 5.315201 4.191096 3.782415 37 H 4.580931 4.559246 4.307634 5.533360 5.510789 38 H 3.956534 2.865156 4.874899 5.005959 4.173289 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334759 4.694775 7.032591 4.001138 5.209396 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390807 4.671947 8.060209 5.861198 5.188250 45 H 9.207637 9.455110 2.734136 10.574124 10.798565 46 H 7.291305 6.512883 2.653293 8.536360 7.867814 47 H 11.198418 11.070650 4.643283 12.560336 12.448114 48 H 9.705403 8.710561 4.612886 10.921137 10.029297 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764664 8.792499 0.000000 24 C 7.847649 2.534264 9.728019 0.000000 25 C 2.083976 7.644013 5.216022 8.073953 0.000000 26 C 8.889419 3.026679 11.028800 1.398222 9.189542 27 C 8.047299 3.762479 9.668256 1.398191 7.930145 28 C 9.956593 4.405712 12.120124 2.416766 10.051004 29 C 9.210107 4.942931 10.891583 2.416757 8.909744 30 C 10.106852 5.207366 12.063345 2.792941 9.928068 31 C 11.354429 6.611673 13.326126 4.220452 11.030682 32 H 4.771386 4.225301 4.816038 5.677280 5.910958 33 H 3.243600 3.768913 6.091358 4.607979 3.877968 34 H 2.645235 4.380471 5.192242 5.889966 4.125361 35 H 6.308974 4.833281 5.727501 4.808716 6.486181 36 H 5.978649 5.788415 4.315965 6.336008 6.422926 37 H 6.866791 4.696291 5.918205 5.337368 7.509299 38 H 3.743990 5.581994 5.059068 5.562386 3.225334 39 H 4.678739 7.179794 3.365265 7.308236 4.239182 40 H 4.578297 8.487906 2.155553 9.943325 5.812650 41 H 5.648277 9.350620 2.135559 9.735985 5.304315 42 H 1.077201 6.800823 4.889292 8.190620 3.140515 43 H 7.491640 1.076197 9.758716 2.940266 8.427009 44 H 3.124390 8.493817 5.744406 8.685445 1.076893 45 H 9.011187 2.731425 11.279802 2.155349 9.531927 46 H 7.442359 4.017645 8.758565 2.137561 7.219980 47 H 10.805604 5.067550 13.111052 3.397110 10.958435 48 H 9.558816 5.880368 11.036005 3.397147 9.038823 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484089 8.363947 33 H 5.678151 4.916007 6.773056 6.146138 6.979702 34 H 6.899061 6.377846 8.126451 7.687766 8.479590 35 H 6.150582 4.565764 7.074604 5.743898 6.905395 36 H 7.639317 6.260901 8.677013 7.486573 8.615080 37 H 6.509496 5.482738 7.585326 6.720902 7.682277 38 H 6.873417 5.226609 7.725624 6.299115 7.480107 39 H 8.690666 6.897218 9.565421 7.963959 9.247124 40 H 11.112745 10.182988 12.338478 11.505079 12.523707 41 H 11.112526 9.370706 12.031883 10.437425 11.729572 42 H 9.166604 8.548569 10.314493 9.767870 10.593154 43 H 2.920530 4.305734 4.253359 5.305673 5.289061 44 H 9.803754 8.399768 10.562410 9.268811 10.321088 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294444 3.328527 0.000000 34 H 9.846640 2.571641 1.773962 0.000000 35 H 8.141010 3.051660 4.215747 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980786 2.482550 4.885742 4.825137 1.768737 38 H 8.647584 4.021465 2.527253 3.475706 3.438398 39 H 10.390672 4.256082 4.486579 4.652263 3.442164 40 H 13.875082 4.513952 6.118342 4.702633 6.487323 41 H 12.865165 5.744476 6.555640 6.209522 5.500868 42 H 11.887812 4.687311 3.638431 2.544112 6.700402 43 H 6.623418 5.160313 4.587259 5.141617 5.891202 44 H 11.334375 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867595 6.891187 6.631535 46 H 4.589354 5.530704 4.446575 5.899188 3.688238 47 H 2.664815 8.941153 7.651607 8.952888 8.098473 48 H 2.666825 8.004646 6.646366 8.236617 5.947180 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023009 4.583689 2.405781 0.000000 40 H 5.021533 6.209500 5.975439 4.938088 0.000000 41 H 4.422089 6.188660 4.731791 2.497905 4.283760 42 H 6.214799 6.991695 4.554505 5.339775 4.212592 43 H 6.831468 5.670336 6.556953 8.231805 9.323959 44 H 7.098662 8.263756 3.744278 4.600379 6.581949 45 H 7.972298 6.748427 7.384636 9.197659 11.157187 46 H 5.406854 4.841015 4.341368 5.882820 9.420579 47 H 9.670482 8.509704 8.744796 10.619195 13.242988 48 H 7.709270 7.107732 6.403246 7.938092 11.838647 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.389269 7.447213 0.000000 44 H 5.505682 4.152652 9.280200 0.000000 45 H 11.556811 9.167457 2.264015 10.224188 0.000000 46 H 8.351941 8.005016 4.767164 7.662270 4.279378 47 H 13.080875 11.118345 4.706560 11.477698 2.452030 48 H 10.373794 10.204401 6.322574 9.286123 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890145 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337969632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939610050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3318 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3651 236. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003410 -0.000001974 2 9 0.000000098 -0.000003718 -0.000001566 3 9 0.000000413 -0.000000410 -0.000001911 4 8 -0.000000042 0.000001428 0.000000480 5 7 -0.000000935 -0.000001874 0.000002910 6 7 0.000000173 0.000000182 -0.000001169 7 7 -0.000000919 -0.000000294 0.000003790 8 7 -0.000001352 -0.000002518 0.000004746 9 7 -0.000000240 0.000005502 0.000002244 10 6 0.000000021 -0.000000377 -0.000000244 11 6 0.000000461 -0.000000703 -0.000002081 12 6 -0.000000464 -0.000001944 0.000001130 13 6 0.000000075 -0.000000435 -0.000000600 14 6 0.000000942 0.000001031 -0.000003408 15 6 0.000000479 -0.000001023 -0.000001837 16 6 0.000000207 -0.000002044 -0.000001379 17 6 0.000000283 0.000001303 -0.000000479 18 6 0.000000139 -0.000000565 -0.000000945 19 6 0.000000334 -0.000002095 -0.000001721 20 6 0.000000310 0.000001321 -0.000000968 21 6 -0.000001000 -0.000003240 0.000003151 22 6 0.000000085 -0.000002533 -0.000001179 23 6 0.000000372 -0.000000414 -0.000001355 24 6 0.000000131 0.000000722 -0.000000256 25 6 -0.000001343 -0.000000573 0.000004823 26 6 0.000000126 0.000000093 -0.000000065 27 6 0.000000103 0.000002637 0.000000177 28 6 -0.000000044 0.000001313 0.000000514 29 6 0.000000077 0.000003867 0.000000903 30 6 -0.000000034 0.000003212 0.000001028 31 6 0.000000022 0.000004538 0.000001610 32 1 0.000000598 -0.000001968 -0.000002828 33 1 -0.000000554 -0.000001668 0.000001662 34 1 -0.000000360 -0.000003362 0.000000487 35 1 0.000000871 0.000002306 -0.000002754 36 1 0.000001051 0.000001341 -0.000003693 37 1 0.000001262 0.000000752 -0.000004757 38 1 -0.000000316 0.000001511 0.000001773 39 1 0.000000226 0.000002619 -0.000000108 40 1 0.000000324 -0.000003434 -0.000002167 41 1 0.000000373 0.000002632 -0.000000819 42 1 -0.000000960 -0.000004532 0.000002501 43 1 0.000000080 -0.000003445 -0.000001163 44 1 -0.000001499 0.000000391 0.000005930 45 1 0.000000023 -0.000001374 -0.000000513 46 1 0.000000173 0.000003103 0.000000175 47 1 -0.000000098 0.000000815 0.000000611 48 1 0.000000048 0.000005334 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.27D-12 DEPred=-1.37D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.97134881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 -0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 -0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 2.04781 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2.10891 A59 2.24958 0.00000 0.00000 0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 0.00000 0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A70 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A71 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A72 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A73 2.07091 -0.00000 0.00000 0.00000 0.00000 2.07091 A74 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A79 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 0.00000 0.00000 -0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A83 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D4 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D5 -2.86812 0.00000 0.00000 0.00001 0.00001 -2.86811 D6 -0.79136 -0.00000 0.00000 0.00001 0.00001 -0.79135 D7 1.33324 0.00000 0.00000 0.00001 0.00001 1.33325 D8 3.02527 0.00000 0.00000 -0.00000 -0.00000 3.02526 D9 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D10 -1.01678 -0.00000 0.00000 -0.00001 -0.00001 -1.01678 D11 1.05600 -0.00000 0.00000 -0.00001 -0.00001 1.05600 D12 3.12593 -0.00000 0.00000 -0.00001 -0.00001 3.12592 D13 1.96173 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D14 -2.24868 0.00000 0.00000 -0.00001 -0.00001 -2.24869 D15 -0.17876 -0.00000 0.00000 -0.00001 -0.00001 -0.17877 D16 -0.02246 -0.00000 0.00000 -0.00000 -0.00000 -0.02247 D17 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 0.00000 0.00000 0.13151 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D24 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 0.00000 0.00000 0.01806 D27 -3.12778 -0.00000 0.00000 0.00000 0.00000 -3.12777 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.90424 -0.00000 0.00000 -0.00000 -0.00000 -0.90424 D31 1.24492 -0.00000 0.00000 -0.00000 -0.00000 1.24491 D32 -2.98759 -0.00000 0.00000 -0.00000 -0.00000 -2.98759 D33 -2.96559 -0.00000 0.00000 -0.00001 -0.00001 -2.96559 D34 -0.81643 -0.00000 0.00000 -0.00001 -0.00001 -0.81644 D35 1.23425 -0.00000 0.00000 -0.00000 -0.00000 1.23424 D36 1.19046 -0.00000 0.00000 -0.00000 -0.00000 1.19046 D37 -2.94357 0.00000 0.00000 -0.00000 -0.00000 -2.94357 D38 -0.89289 -0.00000 0.00000 -0.00000 -0.00000 -0.89289 D39 1.28855 0.00000 0.00000 -0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 0.00000 -0.00000 -0.00000 -0.79374 D41 -2.89663 0.00000 0.00000 -0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 0.00000 -0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 -0.00000 -0.00000 1.25172 D44 -0.85117 0.00000 0.00000 -0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 0.00000 -0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 0.00000 -0.00000 -0.00000 -2.91731 D47 1.26298 0.00000 0.00000 -0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 0.00000 -0.00000 -0.00000 -3.03221 D49 0.11199 -0.00000 0.00000 -0.00001 -0.00001 0.11198 D50 1.19254 -0.00000 0.00000 -0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 0.00000 -0.00000 -0.00000 -1.94646 D52 -0.92810 0.00000 0.00000 -0.00000 -0.00000 -0.92811 D53 2.21609 0.00000 0.00000 -0.00001 -0.00001 2.21608 D54 1.12869 -0.00000 0.00000 -0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 0.00000 -0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 0.00000 -0.00000 -0.00000 -3.06609 D57 -1.03453 0.00000 0.00000 -0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D59 1.05388 0.00000 0.00000 -0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 0.00000 -0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 0.00000 -0.00000 -0.00000 -1.02094 D63 1.85593 -0.00000 0.00000 -0.00002 -0.00002 1.85591 D64 -1.27466 -0.00000 0.00000 -0.00001 -0.00001 -1.27467 D65 -2.26967 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0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 0.00000 0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D86 -3.13536 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D87 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D88 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03076 -0.00000 0.00000 -0.00005 -0.00005 -3.03081 D90 0.11122 -0.00000 0.00000 -0.00005 -0.00005 0.11117 D91 0.11733 -0.00000 0.00000 -0.00006 -0.00006 0.11727 D92 -3.02387 -0.00000 0.00000 -0.00006 -0.00006 -3.02393 D93 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.508114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597308 2.605473 2 9 0 -3.552196 -0.914107 1.745978 3 9 0 -6.931267 -0.946170 -1.482604 4 8 0 -0.781813 0.289190 -1.229415 5 7 0 -2.155342 1.985557 0.792051 6 7 0 1.555550 -1.055260 0.244775 7 7 0 -1.943822 2.720328 -0.320312 8 7 0 -3.759634 3.467965 0.783492 9 7 0 8.629814 0.828528 -1.738330 10 6 0 -1.498922 -0.196715 -0.124165 11 6 0 -0.868842 -1.561525 0.269903 12 6 0 -1.356874 0.807934 1.038802 13 6 0 -2.968062 -0.400393 -0.484619 14 6 0 -0.773303 -2.487934 -0.938990 15 6 0 0.484342 -1.383565 0.891247 16 6 0 -3.928509 -0.752160 0.455801 17 6 0 -3.410410 -0.241532 -1.794936 18 6 0 2.646543 -0.947027 1.074613 19 6 0 -5.262376 -0.941269 0.156301 20 6 0 -4.740096 -0.422348 -2.148883 21 6 0 -3.247958 2.435153 1.424840 22 6 0 2.385733 -1.203352 2.393206 23 6 0 -5.644070 -0.769090 -1.162316 24 6 0 3.940037 -0.573322 0.493285 25 6 0 -2.930793 3.596655 -0.276123 26 6 0 5.115882 -0.571039 1.249861 27 6 0 4.003010 -0.208050 -0.854881 28 6 0 6.321952 -0.210222 0.681433 29 6 0 5.204988 0.153595 -1.433424 30 6 0 6.373618 0.155415 -0.667384 31 6 0 7.618535 0.527003 -1.258903 32 1 0 -1.530333 -1.997880 1.019772 33 1 0 -0.309799 1.097457 1.110609 34 1 0 -1.677514 0.381421 1.984445 35 1 0 -0.088052 -2.064617 -1.668722 36 1 0 -1.750473 -2.615709 -1.401898 37 1 0 -0.402004 -3.464941 -0.634817 38 1 0 -1.000098 1.231884 -1.316819 39 1 0 -2.680048 0.024199 -2.544444 40 1 0 -5.973701 -1.208783 0.922012 41 1 0 -5.077578 -0.298321 -3.166829 42 1 0 -3.619647 1.987718 2.331489 43 1 0 3.059520 -1.180695 3.232072 44 1 0 -3.048006 4.353612 -1.033075 45 1 0 5.093727 -0.861345 2.290943 46 1 0 3.092507 -0.211946 -1.435515 47 1 0 7.227132 -0.212418 1.271177 48 1 0 5.247066 0.436240 -2.475396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710923 4.673638 0.000000 4 O 4.534364 4.239801 6.277420 0.000000 5 N 4.946615 3.356967 6.048019 2.974990 0.000000 6 N 2.557928 5.325656 8.661513 3.073117 4.828747 7 N 5.862471 4.479458 6.298313 2.843794 1.349808 8 N 7.011564 4.491321 5.888891 4.798315 2.184344 9 N 9.333278 12.789784 15.664042 9.440795 11.138274 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550773 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825448 14 C 3.952966 4.172318 6.371270 2.792282 4.991859 15 C 1.745331 4.152662 7.798574 2.983030 4.281209 16 C 5.202571 1.353659 3.579332 3.718341 3.279066 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235077 9.913315 4.311659 5.633648 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596525 21 C 5.788276 3.378348 5.783887 4.210951 1.340287 22 C 1.712068 5.980098 10.094282 5.038294 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603876 11.055695 5.099753 6.617459 25 C 6.978938 4.982169 6.172248 4.057857 2.082776 26 C 4.700953 8.689040 12.358839 6.455201 7.721171 27 C 4.959420 8.021478 10.977125 4.825148 6.741631 28 C 6.071266 9.956280 13.448884 7.373210 8.757751 29 C 6.274981 9.377465 12.186081 5.991810 7.904636 30 C 6.752638 10.270831 13.375277 7.178716 8.844350 31 C 8.176439 11.657244 14.625902 8.403765 10.092694 32 H 2.792564 2.406215 6.044673 3.293906 4.038597 33 H 3.253336 3.868233 7.398987 2.520279 2.072735 34 H 3.180017 2.291221 6.433106 3.337617 2.055085 35 H 4.377390 4.998414 6.936509 2.492931 5.170396 36 H 4.823351 4.006342 5.443758 3.067001 5.113607 37 H 3.908476 4.700920 7.049414 3.819856 5.900684 38 H 5.137409 4.527605 6.320615 0.971575 2.519909 39 H 6.387573 4.477586 4.487982 2.324396 3.905693 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292876 5.180893 2.586984 4.748930 5.424785 42 H 5.645761 2.961074 5.841390 4.859870 2.124632 43 H 2.445002 6.781913 11.049842 6.068053 6.570665 44 H 7.934096 5.977140 6.585551 4.657650 3.120195 45 H 4.433385 8.663242 12.603465 6.945402 7.930985 46 H 4.880083 7.400473 10.050739 3.912028 6.109909 47 H 6.772712 10.812572 14.442367 8.405222 9.648392 48 H 7.094060 9.852434 12.296687 6.158042 8.238461 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000069 2.252669 0.000000 9 N 7.584628 10.834734 12.916061 0.000000 10 C 3.194216 2.957288 4.400516 10.307665 0.000000 11 C 2.476815 4.454010 5.823764 9.998491 1.554026 12 C 3.547420 2.418461 3.593634 10.365657 1.543369 13 C 4.628599 3.288612 4.147154 11.729995 1.526363 14 C 2.979499 5.373907 6.881705 10.002824 2.537745 15 C 1.293521 4.919939 6.446727 8.840631 2.524482 16 C 5.496481 4.074250 4.236196 12.846177 2.558862 17 C 5.429855 3.619117 4.531072 12.087813 2.539147 18 C 1.374995 6.038771 7.785628 6.845786 4.380059 19 C 6.819453 4.964601 4.700314 14.132047 3.846636 20 C 6.765008 4.586854 4.969373 13.434573 3.828263 21 C 6.053861 2.197193 1.319030 12.396305 3.519272 22 C 2.308005 6.442320 7.885297 7.758007 4.737195 23 C 7.341412 5.155274 5.028907 14.374559 4.311337 24 C 2.445363 6.791897 8.700640 5.379526 5.486834 25 C 6.483743 1.320611 1.351415 11.976987 4.057462 26 C 3.731036 7.945940 9.762471 4.820352 6.766365 27 C 2.813728 6.650260 8.743911 4.823101 5.550254 28 C 4.860385 8.826927 10.732094 3.501497 7.862267 29 C 4.194768 7.676758 9.811432 3.503989 6.839538 30 C 5.050895 8.710858 10.759220 2.586587 7.899111 31 C 6.443942 9.855470 11.928259 1.159075 9.216258 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977144 2.711324 4.198533 9.386451 2.147920 34 H 3.942487 3.294437 3.912067 10.968134 2.193712 35 H 2.716928 5.306392 7.078371 9.185659 2.804509 36 H 4.009529 5.447982 6.769324 10.941953 2.747256 37 H 3.226804 6.382294 7.832654 10.061081 3.485010 38 H 3.768413 2.024626 4.126307 9.647568 1.926692 39 H 5.185100 3.571821 4.909194 11.367047 2.702150 40 H 7.561207 5.763785 5.176220 14.983015 4.705573 41 H 7.497359 5.199551 5.614884 13.827617 4.698394 42 H 6.355844 3.221359 2.146397 12.959801 3.911452 43 H 3.346880 7.271234 8.608510 7.731109 5.745602 44 H 7.216753 2.096394 2.142592 12.218637 4.891958 45 H 4.091833 8.317098 9.969821 5.620910 7.052481 46 H 2.428330 5.933508 8.088113 5.642345 4.775048 47 H 5.825008 9.759110 11.597072 3.479687 8.836924 48 H 4.821950 7.846676 10.046510 3.484270 7.171979 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062883 0.000000 15 C 1.499615 2.866098 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861824 4.479011 17 C 3.530653 3.653554 1.392063 3.568375 4.867125 18 C 3.658291 4.371329 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872742 5.810382 20 C 4.704770 4.808442 2.431123 4.633134 6.120546 21 C 4.792443 2.524494 3.429971 5.995699 5.366321 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169978 6.492468 24 C 4.914444 5.501156 6.979114 5.285142 3.571651 25 C 5.581810 3.461678 4.002656 6.489714 6.150487 26 C 6.144778 6.621381 8.269685 6.568718 4.715927 27 C 5.179958 5.774653 6.983547 5.293213 4.100222 28 C 7.328226 7.754272 9.364838 7.626033 5.958057 29 C 6.537152 7.042591 8.246567 6.554548 5.481920 30 C 7.501974 7.943385 9.359984 7.624929 6.283419 31 C 8.873261 9.269107 10.655309 8.922731 7.692212 32 H 1.090999 2.811235 2.623399 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614240 34 H 2.714525 1.085801 2.893618 4.194911 2.997312 35 H 2.149651 4.146341 3.530751 1.086864 2.710149 36 H 2.164139 4.222946 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728847 38 H 3.215283 2.419912 2.688823 3.745829 3.730910 39 H 3.703450 3.899318 2.122760 3.538923 4.878436 40 H 5.158417 5.039432 3.415549 5.669542 6.460482 41 H 5.578555 5.723178 3.413903 5.318314 6.969985 42 H 4.941072 2.860606 3.749413 6.231306 5.502960 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437030 4.441220 4.786205 7.210401 7.006832 45 H 6.334593 6.779720 8.538656 6.892046 4.845440 46 H 4.519081 5.192243 6.137606 4.513440 3.686331 47 H 8.268460 8.647559 10.346986 8.606379 6.854279 48 H 6.995146 7.489979 8.494203 6.867036 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400169 4.190226 6.804921 4.131259 4.812825 22 C 6.620178 7.215323 1.368360 7.972829 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705524 1.466535 9.215929 9.074610 25 C 4.521431 4.155538 7.319577 5.120159 4.788861 26 C 9.080988 9.059637 2.503940 10.442279 10.426594 27 C 8.057477 7.472858 2.471646 9.349196 8.840942 28 C 10.267256 10.042522 3.769099 11.619245 11.420358 29 C 9.370716 8.632027 3.747967 10.643855 9.987406 30 C 10.402839 9.856781 4.259228 11.716549 11.226900 31 C 11.743538 11.068676 5.686719 13.041338 12.426950 32 H 2.760640 3.813401 4.307388 3.973683 4.777578 33 H 4.116421 4.455207 3.594603 5.440141 5.706280 34 H 2.947666 4.204131 4.614112 4.235901 5.206712 35 H 4.580966 3.791785 4.031489 5.600558 4.956724 36 H 3.415802 2.923455 5.315201 4.191085 3.782415 37 H 4.580925 4.559249 4.307630 5.533354 5.510790 38 H 3.956539 2.865162 4.874893 5.005966 4.173296 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334746 4.694754 7.032609 4.001121 5.209372 43 H 7.531525 8.246989 2.209022 8.875339 9.505986 44 H 5.390820 4.671949 8.060212 5.861213 5.188254 45 H 9.207627 9.455099 2.734137 10.574117 10.798557 46 H 7.291335 6.512909 2.653294 8.536384 7.867835 47 H 11.198414 11.070645 4.643283 12.560333 12.448109 48 H 9.705431 8.710585 4.612886 10.921160 10.029317 21 22 23 24 25 21 C 0.000000 22 C 6.776055 0.000000 23 C 4.764652 8.792499 0.000000 24 C 7.847674 2.534265 9.728023 0.000000 25 C 2.083976 7.644006 5.216027 8.073970 0.000000 26 C 8.889412 3.026677 11.028798 1.398222 9.189520 27 C 8.047371 3.762482 9.668269 1.398191 7.930218 28 C 9.956598 4.405711 12.120125 2.416767 10.050996 29 C 9.210184 4.942934 10.891597 2.416757 8.909822 30 C 10.106896 5.207368 12.063353 2.792942 9.928105 31 C 11.354479 6.611675 13.326135 4.220453 11.030727 32 H 4.771384 4.225301 4.816042 5.677279 5.910961 33 H 3.243602 3.768908 6.091357 4.608003 3.877967 34 H 2.645235 4.380475 5.192239 5.889989 4.125361 35 H 6.308967 4.833285 5.727493 4.808714 6.486178 36 H 5.978639 5.788416 4.315958 6.336006 6.422927 37 H 6.866787 4.696295 5.918203 5.337358 7.509299 38 H 3.743986 5.581980 5.059075 5.562389 3.225333 39 H 4.678722 7.179791 3.365266 7.308238 4.239173 40 H 4.578295 8.487908 2.155553 9.943330 5.812663 41 H 5.648258 9.350619 2.135559 9.735986 5.304310 42 H 1.077201 6.800832 4.889269 8.190649 3.140515 43 H 7.491644 1.076197 9.758716 2.940267 8.427002 44 H 3.124390 8.493807 5.744417 8.685459 1.076893 45 H 9.011146 2.731420 11.279795 2.155350 9.531868 46 H 7.442464 4.017650 8.758585 2.137561 7.220095 47 H 10.805589 5.067548 13.111049 3.397111 10.958403 48 H 9.558920 5.880372 11.036025 3.397147 9.038938 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678141 4.916077 6.773059 6.146206 6.979739 34 H 6.899060 6.377899 8.126459 7.687819 8.479622 35 H 6.150596 4.565738 7.074614 5.743875 6.905389 36 H 7.639328 6.260880 8.677020 7.486553 8.615074 37 H 6.509512 5.482692 7.585334 6.720857 7.682258 38 H 6.873397 5.226651 7.725613 6.299158 7.480122 39 H 8.690661 6.897233 9.565419 7.963975 9.247131 40 H 11.112744 10.183004 12.338480 11.505096 12.523718 41 H 11.112523 9.370716 12.031881 10.437436 11.729577 42 H 9.166604 8.548639 10.314505 9.767945 10.593201 43 H 2.920525 4.305740 4.253356 5.305678 5.289063 44 H 9.803727 8.399841 10.562397 9.268890 10.321123 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861448 2.143875 3.389789 47 H 2.141597 3.862007 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294485 3.328524 0.000000 34 H 9.846676 2.571640 1.773962 0.000000 35 H 8.141003 3.051660 4.215752 4.674946 0.000000 36 H 9.883087 2.508916 4.709123 4.522768 1.771593 37 H 8.980765 2.482551 4.885744 4.825139 1.768737 38 H 8.647603 4.021465 2.527249 3.475705 3.438398 39 H 10.390680 4.256088 4.486577 4.652260 3.442163 40 H 13.875094 4.513951 6.118342 4.702631 6.487313 41 H 12.865171 5.744483 6.555638 6.209518 5.500863 42 H 11.887865 4.687305 3.638434 2.544113 6.700393 43 H 6.623421 5.160311 4.587253 5.141621 5.891206 44 H 11.334418 6.845361 4.764001 5.173198 7.096410 45 H 4.572043 6.840011 5.867553 6.891161 6.631564 46 H 4.589354 5.530700 4.446680 5.899263 3.688188 47 H 2.664816 8.941156 7.651593 8.952883 8.098491 48 H 2.666825 8.004641 6.646457 8.236686 5.947142 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921004 4.783618 0.000000 39 H 3.023018 4.583695 2.405784 0.000000 40 H 5.021520 6.209491 5.975446 4.938088 0.000000 41 H 4.422092 6.188664 4.731798 2.497906 4.283761 42 H 6.214783 6.991687 4.554500 5.339754 4.212578 43 H 6.831470 5.670340 6.556939 8.231801 9.323962 44 H 7.098666 8.263758 3.744279 4.600374 6.581967 45 H 7.972323 6.748469 7.384595 9.197648 11.157179 46 H 5.406816 4.840939 4.341445 5.882846 9.420602 47 H 9.670498 8.509725 8.744772 10.619188 13.242985 48 H 7.709238 7.107668 6.403312 7.938116 11.838670 41 42 43 44 45 41 H 0.000000 42 H 6.130501 0.000000 43 H 10.389268 7.447225 0.000000 44 H 5.505683 4.152652 9.280189 0.000000 45 H 11.556804 9.167425 2.264002 10.224123 0.000000 46 H 8.351958 8.005113 4.767172 7.662387 4.279379 47 H 13.080870 11.118339 4.706555 11.477659 2.452029 48 H 10.373810 10.204500 6.322581 9.286243 4.942188 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330647655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932288087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000003539 -0.000002144 2 9 0.000000102 -0.000003743 -0.000001500 3 9 0.000000554 -0.000000394 -0.000001820 4 8 -0.000000001 0.000001463 0.000000491 5 7 -0.000000734 -0.000001836 0.000002452 6 7 0.000000457 0.000000189 -0.000001237 7 7 -0.000001038 -0.000000406 0.000003719 8 7 -0.000001503 -0.000002596 0.000004449 9 7 -0.000000056 0.000005606 0.000002167 10 6 0.000000040 -0.000000321 -0.000000375 11 6 0.000000500 -0.000000689 -0.000002100 12 6 -0.000000405 -0.000001846 0.000001175 13 6 0.000000226 -0.000000334 -0.000000795 14 6 0.000000953 0.000000980 -0.000003435 15 6 0.000000165 -0.000001020 -0.000001511 16 6 0.000000058 -0.000002088 -0.000001199 17 6 0.000000225 0.000001283 -0.000000554 18 6 0.000000209 -0.000000658 -0.000000856 19 6 0.000000440 -0.000002099 -0.000001568 20 6 0.000000342 0.000001315 -0.000000879 21 6 -0.000001074 -0.000003036 0.000003464 22 6 0.000000205 -0.000002322 -0.000001327 23 6 0.000000185 -0.000000389 -0.000001737 24 6 0.000000153 0.000000705 -0.000000191 25 6 -0.000001154 -0.000000559 0.000005155 26 6 -0.000000005 0.000000052 -0.000000116 27 6 0.000000162 0.000002674 0.000000230 28 6 0.000000019 0.000001321 0.000000484 29 6 0.000000024 0.000003894 0.000000924 30 6 0.000000012 0.000003264 0.000001000 31 6 -0.000000318 0.000004349 0.000001760 32 1 0.000000570 -0.000001971 -0.000002832 33 1 -0.000000560 -0.000001671 0.000001670 34 1 -0.000000405 -0.000003421 0.000000515 35 1 0.000000880 0.000002315 -0.000002758 36 1 0.000001053 0.000001336 -0.000003688 37 1 0.000001265 0.000000749 -0.000004744 38 1 -0.000000402 0.000001469 0.000001783 39 1 0.000000201 0.000002610 -0.000000062 40 1 0.000000238 -0.000003436 -0.000002167 41 1 0.000000402 0.000002614 -0.000000774 42 1 -0.000001016 -0.000004545 0.000002645 43 1 0.000000039 -0.000003427 -0.000001204 44 1 -0.000001466 0.000000304 0.000005948 45 1 0.000000028 -0.000001419 -0.000000556 46 1 0.000000184 0.000003124 0.000000191 47 1 -0.000000105 0.000000792 0.000000586 48 1 0.000000059 0.000005360 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000044 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -3.46D-11 DEPred=-1.51D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.07068749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 -0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 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-0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.873223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597330 2.605477 2 9 0 -3.552193 -0.914079 1.745986 3 9 0 -6.931273 -0.946165 -1.482585 4 8 0 -0.781812 0.289165 -1.229431 5 7 0 -2.155324 1.985559 0.792026 6 7 0 1.555545 -1.055265 0.244781 7 7 0 -1.943814 2.720312 -0.320351 8 7 0 -3.759604 3.467980 0.783468 9 7 0 8.629795 0.828583 -1.738314 10 6 0 -1.498919 -0.196724 -0.124172 11 6 0 -0.868846 -1.561534 0.269908 12 6 0 -1.356860 0.807935 1.038784 13 6 0 -2.968062 -0.400398 -0.484618 14 6 0 -0.773308 -2.487955 -0.938977 15 6 0 0.484338 -1.383575 0.891253 16 6 0 -3.928508 -0.752146 0.455809 17 6 0 -3.410412 -0.241553 -1.794936 18 6 0 2.646539 -0.947037 1.074618 19 6 0 -5.262377 -0.941251 0.156315 20 6 0 -4.740100 -0.422366 -2.148878 21 6 0 -3.247926 2.435175 1.424826 22 6 0 2.385731 -1.203367 2.393210 23 6 0 -5.644074 -0.769089 -1.162303 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930777 3.596648 -0.276160 26 6 0 5.115888 -0.571107 1.249848 27 6 0 4.002987 -0.207972 -0.854854 28 6 0 6.321955 -0.210276 0.681422 29 6 0 5.204962 0.153686 -1.433395 30 6 0 6.373604 0.155441 -0.667373 31 6 0 7.618518 0.527044 -1.258890 32 1 0 -1.530340 -1.997880 1.019780 33 1 0 -0.309783 1.097453 1.110582 34 1 0 -1.677497 0.381433 1.984433 35 1 0 -0.088052 -2.064649 -1.668709 36 1 0 -1.750478 -2.615728 -1.401886 37 1 0 -0.402016 -3.464961 -0.634793 38 1 0 -1.000100 1.231857 -1.316847 39 1 0 -2.680051 0.024163 -2.544451 40 1 0 -5.973703 -1.208749 0.922031 41 1 0 -5.077584 -0.298352 -3.166825 42 1 0 -3.619604 1.987758 2.331488 43 1 0 3.059519 -1.180708 3.232076 44 1 0 -3.047995 4.353593 -1.033123 45 1 0 5.093744 -0.861480 2.290912 46 1 0 3.092475 -0.211820 -1.435473 47 1 0 7.227144 -0.212525 1.271151 48 1 0 5.247029 0.436393 -2.475351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673637 0.000000 4 O 4.534378 4.239801 6.277420 0.000000 5 N 4.946632 3.356961 6.048021 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073114 4.828730 7 N 5.862492 4.479445 6.298300 2.843791 1.349808 8 N 7.011578 4.491314 5.888901 4.798320 2.184344 9 N 9.333276 12.789763 15.664034 9.440777 11.138222 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550790 2.878359 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371276 2.792281 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636984 18 C 2.535219 6.235069 9.913313 4.311661 5.633636 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788287 3.378347 5.783904 4.210957 1.340288 22 C 1.712068 5.980094 10.094281 5.038304 5.775311 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055692 5.099750 6.617436 25 C 6.978957 4.982158 6.172243 4.057859 2.082776 26 C 4.700953 8.689039 12.358841 6.455211 7.721183 27 C 4.959417 8.021453 10.977114 4.825117 6.741557 28 C 6.071266 9.956275 13.448885 7.373215 8.757749 29 C 6.274978 9.377438 12.186070 5.991779 7.904560 30 C 6.752637 10.270814 13.375271 7.178703 8.844308 31 C 8.176437 11.657225 14.625895 8.403749 10.092646 32 H 2.792564 2.406219 6.044668 3.293906 4.038597 33 H 3.253359 3.868233 7.398988 2.520278 2.072735 34 H 3.180028 2.291221 6.433109 3.337616 2.055085 35 H 4.377383 4.998422 6.936521 2.492932 5.170398 36 H 4.823346 4.006356 5.443767 3.066996 5.113609 37 H 3.908461 4.700928 7.049417 3.819856 5.900684 38 H 5.137431 4.527601 6.320606 0.971575 2.519912 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925843 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748930 5.424791 42 H 5.645767 2.961084 5.841422 4.859879 2.124633 43 H 2.445003 6.781908 11.049840 6.068063 6.570668 44 H 7.934117 5.977126 6.585537 4.657650 3.120195 45 H 4.433386 8.663251 12.603471 6.945426 7.931032 46 H 4.880079 7.400436 10.050721 3.911974 6.109797 47 H 6.772713 10.812574 14.442371 8.405235 9.648411 48 H 7.094057 9.852399 12.296670 6.157996 8.238355 6 7 8 9 10 6 N 0.000000 7 N 5.178791 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834688 12.915998 0.000000 10 C 3.194209 2.957282 4.400519 10.307645 0.000000 11 C 2.476814 4.454006 5.823765 9.998489 1.554026 12 C 3.547402 2.418460 3.593634 10.365615 1.543370 13 C 4.628595 3.288601 4.147160 11.729980 1.526363 14 C 2.979503 5.373903 6.881711 10.002835 2.537746 15 C 1.293521 4.919939 6.446724 8.840629 2.524483 16 C 5.496477 4.074236 4.236196 12.846161 2.558862 17 C 5.429853 3.619110 4.531086 12.087803 2.539147 18 C 1.374995 6.038769 7.785615 6.845785 4.380056 19 C 6.819449 4.964586 4.700316 14.132034 3.846636 20 C 6.765006 4.586846 4.969389 13.434565 3.828263 21 C 6.053843 2.197193 1.319030 12.396244 3.519278 22 C 2.308005 6.442332 7.885296 7.758005 4.737199 23 C 7.341410 5.155262 5.028917 14.374549 4.311337 24 C 2.445362 6.791882 8.700615 5.379525 5.486826 25 C 6.483731 1.320611 1.351415 11.976932 4.057461 26 C 3.731033 7.945965 9.762484 4.820351 6.766370 27 C 2.813730 6.650187 8.743829 4.823100 5.550225 28 C 4.860383 8.826938 10.732092 3.501497 7.862266 29 C 4.194769 7.676681 9.811344 3.503989 6.839508 30 C 5.050894 8.710823 10.759171 2.586587 7.899096 31 C 6.443941 9.855429 11.928202 1.159075 9.216240 32 H 3.318408 4.922220 5.907714 10.900657 2.133958 33 H 2.977122 2.711328 4.198532 9.386402 2.147920 34 H 3.942467 3.294436 3.912066 10.968092 2.193712 35 H 2.716931 5.306390 7.078379 9.185667 2.804511 36 H 4.009532 5.447974 6.769333 10.941961 2.747256 37 H 3.226814 6.382289 7.832658 10.061108 3.485011 38 H 3.768413 2.024623 4.126310 9.647546 1.926691 39 H 5.185099 3.571818 4.909212 11.367038 2.702149 40 H 7.561204 5.763770 5.176218 14.983001 4.705574 41 H 7.497358 5.199544 5.614904 13.827612 4.698394 42 H 6.355825 3.221359 2.146397 12.959736 3.911462 43 H 3.346880 7.271248 8.608509 7.731106 5.745606 44 H 7.216743 2.096394 2.142592 12.218583 4.891955 45 H 4.091827 8.317160 9.969874 5.620910 7.052498 46 H 2.428334 5.933389 8.087992 5.642346 4.775001 47 H 5.825005 9.759144 11.597094 3.479686 8.836931 48 H 4.821952 7.846562 10.046386 3.484270 7.171938 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861832 4.479010 17 C 3.530651 3.653556 1.392063 3.568376 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872751 5.810380 20 C 4.704768 4.808445 2.431124 4.633137 6.120545 21 C 4.792447 2.524494 3.429983 5.995708 5.366316 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492467 24 C 4.914443 5.501135 6.979108 5.285146 3.571651 25 C 5.581809 3.461678 4.002652 6.489715 6.150486 26 C 6.144775 6.621388 8.269689 6.568705 4.715925 27 C 5.179959 5.774591 6.983525 5.293240 4.100222 28 C 7.328223 7.754267 9.364838 7.626026 5.958055 29 C 6.537152 7.042530 8.246545 6.554573 5.481920 30 C 7.501972 7.943350 9.359972 7.624937 6.283418 31 C 8.873259 9.269068 10.655295 8.922741 7.692210 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614237 34 H 2.714522 1.085801 2.893619 4.194910 2.997303 35 H 2.149651 4.146340 3.530759 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215285 2.419915 2.688817 3.745827 3.730918 39 H 3.703446 3.899321 2.122760 3.538920 4.878437 40 H 5.158419 5.039433 3.415549 5.669553 6.460481 41 H 5.578552 5.723182 3.413903 5.318314 6.969985 42 H 4.941079 2.860607 3.749434 6.231320 5.502954 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786197 7.210399 7.006832 45 H 6.334588 6.779754 8.538669 6.892017 4.845435 46 H 4.519083 5.192151 6.137572 4.513488 3.686332 47 H 8.268456 8.647570 10.346992 8.606363 6.854277 48 H 6.995148 7.489896 8.494172 6.867075 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739340 0.000000 19 C 1.380095 2.779701 7.962051 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400177 4.190244 6.804904 4.131270 4.812846 22 C 6.620177 7.215326 1.368360 7.972826 8.486342 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870660 7.705521 1.466535 9.215922 9.074608 25 C 4.521422 4.155541 7.319571 5.120149 4.788862 26 C 9.080990 9.059642 2.503940 10.442280 10.426599 27 C 8.057455 7.472842 2.471646 9.349178 8.840930 28 C 10.267254 10.042524 3.769098 11.619243 11.420360 29 C 9.370694 8.632010 3.747967 10.643837 9.987393 30 C 10.402825 9.856773 4.259227 11.716538 11.226894 31 C 11.743523 11.068667 5.686717 13.041325 12.426943 32 H 2.760639 3.813395 4.307388 3.973680 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947668 4.204134 4.614095 4.235903 5.206716 35 H 4.580977 3.791792 4.031487 5.600569 4.956733 36 H 3.415815 2.923453 5.315201 4.191098 3.782417 37 H 4.580930 4.559247 4.307635 5.533360 5.510790 38 H 3.956533 2.865154 4.874901 5.005958 4.173288 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334766 4.694781 7.032587 4.001147 5.209404 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390807 4.671946 8.060209 5.861197 5.188248 45 H 9.207637 9.455111 2.734136 10.574124 10.798566 46 H 7.291303 6.512882 2.653293 8.536358 7.867815 47 H 11.198418 11.070652 4.643283 12.560336 12.448115 48 H 9.705402 8.710561 4.612886 10.921135 10.029298 21 22 23 24 25 21 C 0.000000 22 C 6.776050 0.000000 23 C 4.764669 8.792499 0.000000 24 C 7.847645 2.534264 9.728020 0.000000 25 C 2.083977 7.644013 5.216023 8.073952 0.000000 26 C 8.889417 3.026679 11.028801 1.398222 9.189543 27 C 8.047293 3.762479 9.668255 1.398191 7.930139 28 C 9.956590 4.405713 12.120125 2.416766 10.051003 29 C 9.210100 4.942931 10.891583 2.416757 8.909738 30 C 10.106846 5.207366 12.063345 2.792941 9.928064 31 C 11.354423 6.611673 13.326126 4.220452 11.030678 32 H 4.771388 4.225302 4.816038 5.677280 5.910958 33 H 3.243599 3.768913 6.091359 4.607977 3.877968 34 H 2.645235 4.380469 5.192243 5.889964 4.125361 35 H 6.308976 4.833280 5.727504 4.808716 6.486182 36 H 5.978652 5.788415 4.315967 6.336008 6.422927 37 H 6.866793 4.696290 5.918206 5.337370 7.509299 38 H 3.743991 5.581997 5.059067 5.562388 3.225334 39 H 4.678742 7.179796 3.365265 7.308238 4.239181 40 H 4.578302 8.487905 2.155553 9.943324 5.812651 41 H 5.648281 9.350621 2.135559 9.735986 5.304315 42 H 1.077201 6.800819 4.889300 8.190615 3.140515 43 H 7.491637 1.076197 9.758715 2.940265 8.427010 44 H 3.124390 8.493818 5.744405 8.685444 1.076893 45 H 9.011188 2.731425 11.279803 2.155349 9.531930 46 H 7.442351 4.017644 8.758564 2.137561 7.219972 47 H 10.805602 5.067550 13.111053 3.397110 10.958436 48 H 9.558807 5.880368 11.036005 3.397147 9.038814 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678150 4.916001 6.773055 6.146131 6.979697 34 H 6.899060 6.377840 8.126449 7.687760 8.479586 35 H 6.150580 4.565765 7.074602 5.743899 6.905395 36 H 7.639316 6.260902 8.677012 7.486574 8.615080 37 H 6.509495 5.482742 7.585327 6.720906 7.682279 38 H 6.873421 5.226608 7.725627 6.299114 7.480107 39 H 8.690668 6.897218 9.565423 7.963959 9.247125 40 H 11.112744 10.182987 12.338478 11.505078 12.523706 41 H 11.112527 9.370707 12.031884 10.437426 11.729574 42 H 9.166600 8.548562 10.314488 9.767862 10.593147 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803755 8.399763 10.562411 9.268805 10.321085 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294439 3.328527 0.000000 34 H 9.846636 2.571641 1.773962 0.000000 35 H 8.141010 3.051659 4.215746 4.674944 0.000000 36 H 9.883094 2.508917 4.709121 4.522771 1.771593 37 H 8.980789 2.482550 4.885741 4.825136 1.768737 38 H 8.647584 4.021465 2.527255 3.475707 3.438399 39 H 10.390673 4.256081 4.486579 4.652262 3.442167 40 H 13.875081 4.513951 6.118343 4.702634 6.487325 41 H 12.865166 5.744475 6.555640 6.209522 5.500871 42 H 11.887804 4.687314 3.638430 2.544113 6.700406 43 H 6.623418 5.160313 4.587259 5.141616 5.891201 44 H 11.334371 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867597 6.891187 6.631532 46 H 4.589354 5.530705 4.446566 5.899181 3.688241 47 H 2.664815 8.941153 7.651607 8.952887 8.098471 48 H 2.666825 8.004646 6.646358 8.236611 5.947182 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783618 0.000000 39 H 3.023009 4.583690 2.405778 0.000000 40 H 5.021535 6.209500 5.975438 4.938088 0.000000 41 H 4.422090 6.188662 4.731789 2.497905 4.283760 42 H 6.214805 6.991698 4.554507 5.339779 4.212601 43 H 6.831468 5.670336 6.556957 8.231806 9.323958 44 H 7.098661 8.263756 3.744277 4.600377 6.581949 45 H 7.972296 6.748425 7.384641 9.197661 11.157186 46 H 5.406856 4.841021 4.341364 5.882820 9.420577 47 H 9.670481 8.509703 8.744800 10.619197 13.242987 48 H 7.709272 7.107738 6.403243 7.938092 11.838646 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.389270 7.447209 0.000000 44 H 5.505680 4.152652 9.280202 0.000000 45 H 11.556812 9.167455 2.264016 10.224192 0.000000 46 H 8.351941 8.005008 4.767163 7.662262 4.279378 47 H 13.080876 11.118341 4.706560 11.477700 2.452031 48 H 10.373795 10.204392 6.322574 9.286114 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7337466946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6939107407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2266 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2385 759. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000003231 -0.000001856 2 9 0.000000124 -0.000003707 -0.000001476 3 9 0.000000372 -0.000000409 -0.000001938 4 8 -0.000000028 0.000001401 0.000000467 5 7 -0.000001004 -0.000001965 0.000003002 6 7 0.000000184 0.000000243 -0.000001110 7 7 -0.000000861 -0.000000064 0.000003823 8 7 -0.000001205 -0.000002350 0.000004862 9 7 -0.000000271 0.000005440 0.000002237 10 6 0.000000060 -0.000000399 -0.000000173 11 6 0.000000473 -0.000000690 -0.000002182 12 6 -0.000000465 -0.000002052 0.000001136 13 6 0.000000093 -0.000000435 -0.000000614 14 6 0.000000951 0.000001106 -0.000003404 15 6 0.000000603 -0.000001156 -0.000001957 16 6 0.000000269 -0.000002012 -0.000001397 17 6 0.000000225 0.000001311 -0.000000527 18 6 0.000000139 -0.000000452 -0.000000965 19 6 0.000000131 -0.000002114 -0.000001861 20 6 0.000000303 0.000001310 -0.000000956 21 6 -0.000001042 -0.000003269 0.000003018 22 6 0.000000083 -0.000002717 -0.000001222 23 6 0.000000519 -0.000000405 -0.000001245 24 6 0.000000113 0.000000737 -0.000000291 25 6 -0.000001482 -0.000000769 0.000004645 26 6 0.000000068 0.000000105 -0.000000119 27 6 0.000000064 0.000002587 0.000000301 28 6 -0.000000110 0.000001296 0.000000539 29 6 0.000000084 0.000003846 0.000000892 30 6 -0.000000042 0.000003184 0.000001026 31 6 0.000000125 0.000004655 0.000001596 32 1 0.000000563 -0.000001993 -0.000002762 33 1 -0.000000523 -0.000001675 0.000001658 34 1 -0.000000356 -0.000003355 0.000000512 35 1 0.000000856 0.000002303 -0.000002735 36 1 0.000001025 0.000001340 -0.000003704 37 1 0.000001270 0.000000734 -0.000004750 38 1 -0.000000294 0.000001521 0.000001789 39 1 0.000000231 0.000002612 -0.000000116 40 1 0.000000365 -0.000003435 -0.000002148 41 1 0.000000381 0.000002636 -0.000000795 42 1 -0.000000963 -0.000004583 0.000002482 43 1 0.000000063 -0.000003457 -0.000001185 44 1 -0.000001522 0.000000412 0.000005953 45 1 0.000000037 -0.000001363 -0.000000514 46 1 0.000000180 0.000003113 0.000000166 47 1 -0.000000076 0.000000819 0.000000615 48 1 0.000000055 0.000005343 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.41D-11 DEPred=-1.87D-11 R=-7.53D-01 Trust test=-7.53D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.36442960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44253 0.55747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 0.00000 -0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 -0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 -0.00000 0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.031570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597317 2.605475 2 9 0 -3.552195 -0.914095 1.745981 3 9 0 -6.931270 -0.946168 -1.482596 4 8 0 -0.781812 0.289180 -1.229422 5 7 0 -2.155334 1.985558 0.792040 6 7 0 1.555548 -1.055262 0.244778 7 7 0 -1.943819 2.720321 -0.320329 8 7 0 -3.759621 3.467972 0.783482 9 7 0 8.629806 0.828551 -1.738323 10 6 0 -1.498921 -0.196719 -0.124168 11 6 0 -0.868843 -1.561529 0.269906 12 6 0 -1.356868 0.807934 1.038794 13 6 0 -2.968062 -0.400395 -0.484619 14 6 0 -0.773305 -2.487943 -0.938984 15 6 0 0.484341 -1.383569 0.891250 16 6 0 -3.928509 -0.752154 0.455805 17 6 0 -3.410410 -0.241541 -1.794936 18 6 0 2.646541 -0.947031 1.074616 19 6 0 -5.262376 -0.941262 0.156307 20 6 0 -4.740098 -0.422356 -2.148881 21 6 0 -3.247945 2.435163 1.424835 22 6 0 2.385732 -1.203358 2.393208 23 6 0 -5.644071 -0.769090 -1.162310 24 6 0 3.940034 -0.573322 0.493288 25 6 0 -2.930786 3.596652 -0.276139 26 6 0 5.115885 -0.571069 1.249855 27 6 0 4.003000 -0.208016 -0.854869 28 6 0 6.321953 -0.210246 0.681428 29 6 0 5.204976 0.153635 -1.433412 30 6 0 6.373612 0.155426 -0.667379 31 6 0 7.618528 0.527020 -1.258898 32 1 0 -1.530336 -1.997880 1.019775 33 1 0 -0.309792 1.097456 1.110597 34 1 0 -1.677507 0.381426 1.984440 35 1 0 -0.088052 -2.064631 -1.668716 36 1 0 -1.750475 -2.615717 -1.401893 37 1 0 -0.402009 -3.464949 -0.634806 38 1 0 -1.000099 1.231872 -1.316831 39 1 0 -2.680049 0.024184 -2.544447 40 1 0 -5.973702 -1.208768 0.922020 41 1 0 -5.077580 -0.298334 -3.166828 42 1 0 -3.619628 1.987736 2.331489 43 1 0 3.059520 -1.180700 3.232074 44 1 0 -3.048002 4.353603 -1.033096 45 1 0 5.093734 -0.861405 2.290929 46 1 0 3.092493 -0.211891 -1.435496 47 1 0 7.227137 -0.212465 1.271165 48 1 0 5.247050 0.436307 -2.475376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534370 4.239801 6.277420 0.000000 5 N 4.946623 3.356964 6.048019 2.974991 0.000000 6 N 2.557928 5.325653 8.661512 3.073116 4.828740 7 N 5.862480 4.479452 6.298307 2.843793 1.349808 8 N 7.011569 4.491318 5.888895 4.798317 2.184344 9 N 9.333277 12.789775 15.664038 9.440787 11.138252 10 C 3.794063 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130231 6.340579 2.383417 3.809135 12 C 3.550780 2.878360 6.364608 2.396790 1.444033 13 C 4.967949 2.362345 4.123208 2.410380 2.825448 14 C 3.952962 4.172322 6.371273 2.792282 4.991860 15 C 1.745330 4.152661 7.798573 2.983032 4.281208 16 C 5.202572 1.353659 3.579331 3.718341 3.279065 17 C 6.194443 3.607011 3.604234 2.740620 3.636981 18 C 2.535220 6.235074 9.913314 4.311660 5.633643 19 C 6.509652 2.335064 2.339067 4.848679 4.315569 20 C 7.344470 4.101569 2.349372 4.125495 4.596527 21 C 5.788280 3.378347 5.783894 4.210954 1.340288 22 C 1.712068 5.980096 10.094282 5.038298 5.775310 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603871 11.055694 5.099752 6.617449 25 C 6.978946 4.982164 6.172245 4.057858 2.082776 26 C 4.700953 8.689040 12.358840 6.455205 7.721177 27 C 4.959419 8.021467 10.977120 4.825134 6.741599 28 C 6.071266 9.956278 13.448885 7.373212 8.757751 29 C 6.274979 9.377453 12.186076 5.991796 7.904603 30 C 6.752638 10.270824 13.375274 7.178710 8.844332 31 C 8.176438 11.657236 14.625899 8.403758 10.092674 32 H 2.792564 2.406217 6.044671 3.293906 4.038597 33 H 3.253346 3.868233 7.398988 2.520279 2.072735 34 H 3.180022 2.291221 6.433107 3.337617 2.055085 35 H 4.377387 4.998418 6.936515 2.492931 5.170397 36 H 4.823349 4.006348 5.443762 3.066999 5.113608 37 H 3.908470 4.700923 7.049415 3.819856 5.900684 38 H 5.137418 4.527603 6.320611 0.971575 2.519910 39 H 6.387575 4.477586 4.487982 2.324396 3.905696 40 H 6.925843 2.574770 2.601553 5.816208 4.980015 41 H 8.292877 5.180893 2.586984 4.748930 5.424787 42 H 5.645763 2.961079 5.841404 4.859874 2.124632 43 H 2.445002 6.781911 11.049841 6.068058 6.570666 44 H 7.934105 5.977134 6.585544 4.657650 3.120195 45 H 4.433386 8.663246 12.603468 6.945413 7.931006 46 H 4.880081 7.400457 10.050731 3.912004 6.109860 47 H 6.772712 10.812573 14.442369 8.405228 9.648401 48 H 7.094059 9.852419 12.296680 6.158022 8.238415 6 7 8 9 10 6 N 0.000000 7 N 5.178798 0.000000 8 N 7.000062 2.252669 0.000000 9 N 7.584627 10.834715 12.916035 0.000000 10 C 3.194213 2.957285 4.400517 10.307656 0.000000 11 C 2.476815 4.454008 5.823764 9.998490 1.554026 12 C 3.547412 2.418461 3.593634 10.365639 1.543370 13 C 4.628598 3.288607 4.147156 11.729988 1.526363 14 C 2.979501 5.373905 6.881707 10.002828 2.537746 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496479 4.074244 4.236196 12.846170 2.558862 17 C 5.429854 3.619113 4.531078 12.087809 2.539147 18 C 1.374995 6.038770 7.785623 6.845785 4.380057 19 C 6.819451 4.964594 4.700315 14.132041 3.846636 20 C 6.765007 4.586850 4.969379 13.434569 3.828263 21 C 6.053854 2.197193 1.319030 12.396279 3.519275 22 C 2.308005 6.442325 7.885297 7.758006 4.737196 23 C 7.341411 5.155268 5.028911 14.374555 4.311337 24 C 2.445362 6.791891 8.700630 5.379526 5.486830 25 C 6.483738 1.320611 1.351415 11.976964 4.057462 26 C 3.731035 7.945952 9.762478 4.820352 6.766368 27 C 2.813729 6.650229 8.743876 4.823100 5.550241 28 C 4.860384 8.826932 10.732094 3.501497 7.862267 29 C 4.194768 7.676725 9.811394 3.503989 6.839525 30 C 5.050895 8.710843 10.759199 2.586587 7.899105 31 C 6.443941 9.855453 11.928235 1.159075 9.216250 32 H 3.318408 4.922222 5.907714 10.900656 2.133958 33 H 2.977135 2.711326 4.198532 9.386430 2.147920 34 H 3.942479 3.294437 3.912067 10.968117 2.193712 35 H 2.716929 5.306391 7.078375 9.185662 2.804510 36 H 4.009530 5.447979 6.769328 10.941956 2.747256 37 H 3.226808 6.382292 7.832656 10.061092 3.485010 38 H 3.768413 2.024624 4.126308 9.647559 1.926691 39 H 5.185100 3.571819 4.909201 11.367043 2.702149 40 H 7.561206 5.763778 5.176219 14.983009 4.705574 41 H 7.497359 5.199547 5.614892 13.827615 4.698394 42 H 6.355836 3.221359 2.146397 12.959773 3.911457 43 H 3.346880 7.271240 8.608509 7.731108 5.745603 44 H 7.216749 2.096394 2.142592 12.218615 4.891956 45 H 4.091831 8.317126 9.969845 5.620910 7.052489 46 H 2.428332 5.933456 8.088060 5.642345 4.775028 47 H 5.825007 9.759126 11.597082 3.479686 8.836928 48 H 4.821951 7.846627 10.046456 3.484270 7.171961 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062885 0.000000 15 C 1.499615 2.866096 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861828 4.479011 17 C 3.530652 3.653555 1.392063 3.568376 4.867125 18 C 3.658291 4.371324 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872746 5.810381 20 C 4.704769 4.808443 2.431123 4.633136 6.120546 21 C 4.792445 2.524494 3.429976 5.995703 5.366319 22 C 3.902430 4.459461 6.131047 4.767932 2.429741 23 C 5.047971 5.070698 2.785001 5.169981 6.492467 24 C 4.914443 5.501147 6.979111 5.285143 3.571651 25 C 5.581810 3.461678 4.002654 6.489714 6.150487 26 C 6.144777 6.621385 8.269687 6.568712 4.715926 27 C 5.179959 5.774626 6.983538 5.293225 4.100222 28 C 7.328224 7.754270 9.364839 7.626030 5.958056 29 C 6.537152 7.042565 8.246558 6.554559 5.481920 30 C 7.501973 7.943370 9.359979 7.624932 6.283419 31 C 8.873260 9.269090 10.655303 8.922735 7.692211 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155805 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997308 35 H 2.149651 4.146341 3.530754 1.086864 2.710149 36 H 2.164139 4.222946 2.689157 1.088794 3.430903 37 H 2.158576 4.687242 3.999835 1.088543 2.728848 38 H 3.215284 2.419913 2.688820 3.745829 3.730913 39 H 3.703448 3.899319 2.122760 3.538922 4.878437 40 H 5.158418 5.039433 3.415549 5.669547 6.460481 41 H 5.578554 5.723180 3.413903 5.318314 6.969985 42 H 4.941075 2.860607 3.749422 6.231312 5.502958 43 H 4.934725 5.316919 7.124213 5.813532 3.485995 44 H 6.437028 4.441220 4.786201 7.210400 7.006832 45 H 6.334591 6.779735 8.538662 6.892033 4.845438 46 H 4.519082 5.192203 6.137591 4.513461 3.686331 47 H 8.268458 8.647564 10.346989 8.606372 6.854278 48 H 6.995147 7.489943 8.494189 6.867053 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606980 6.739340 0.000000 19 C 1.380096 2.779701 7.962054 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190234 6.804914 4.131264 4.812834 22 C 6.620178 7.215325 1.368360 7.972828 8.486341 23 C 2.358334 2.380707 8.588932 1.383505 1.382286 24 C 7.870664 7.705523 1.466535 9.215926 9.074609 25 C 4.521427 4.155539 7.319575 5.120154 4.788861 26 C 9.080989 9.059639 2.503940 10.442279 10.426597 27 C 8.057467 7.472851 2.471646 9.349188 8.840937 28 C 10.267256 10.042523 3.769098 11.619244 11.420359 29 C 9.370707 8.632019 3.747967 10.643847 9.987400 30 C 10.402833 9.856778 4.259227 11.716544 11.226897 31 C 11.743532 11.068672 5.686718 13.041332 12.426947 32 H 2.760639 3.813399 4.307388 3.973682 4.777576 33 H 4.116421 4.455207 3.594597 5.440141 5.706280 34 H 2.947667 4.204132 4.614105 4.235902 5.206714 35 H 4.580971 3.791788 4.031488 5.600563 4.956728 36 H 3.415808 2.923454 5.315201 4.191091 3.782416 37 H 4.580927 4.559248 4.307632 5.533356 5.510790 38 H 3.956537 2.865158 4.874897 5.005962 4.173292 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625566 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334755 4.694766 7.032600 4.001132 5.209386 43 H 7.531525 8.246990 2.209022 8.875338 9.505987 44 H 5.390814 4.671947 8.060211 5.861205 5.188251 45 H 9.207632 9.455105 2.734137 10.574120 10.798561 46 H 7.291321 6.512897 2.653293 8.536373 7.867826 47 H 11.198416 11.070648 4.643283 12.560335 12.448111 48 H 9.705418 8.710574 4.612886 10.921149 10.029308 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764659 8.792499 0.000000 24 C 7.847662 2.534264 9.728022 0.000000 25 C 2.083977 7.644009 5.216025 8.073962 0.000000 26 C 8.889415 3.026678 11.028800 1.398222 9.189531 27 C 8.047337 3.762481 9.668263 1.398191 7.930184 28 C 9.956595 4.405712 12.120125 2.416766 10.051000 29 C 9.210148 4.942933 10.891591 2.416757 8.909786 30 C 10.106874 5.207367 12.063350 2.792942 9.928088 31 C 11.354455 6.611674 13.326131 4.220453 11.030706 32 H 4.771386 4.225301 4.816040 5.677279 5.910959 33 H 3.243601 3.768910 6.091358 4.607992 3.877967 34 H 2.645235 4.380473 5.192241 5.889978 4.125361 35 H 6.308972 4.833283 5.727498 4.808715 6.486180 36 H 5.978645 5.788416 4.315962 6.336007 6.422927 37 H 6.866789 4.696293 5.918204 5.337363 7.509299 38 H 3.743989 5.581988 5.059072 5.562389 3.225334 39 H 4.678731 7.179793 3.365266 7.308238 4.239176 40 H 4.578298 8.487907 2.155553 9.943328 5.812657 41 H 5.648268 9.350620 2.135559 9.735986 5.304311 42 H 1.077201 6.800827 4.889283 8.190634 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427005 44 H 3.124390 8.493812 5.744411 8.685453 1.076893 45 H 9.011164 2.731422 11.279799 2.155349 9.531896 46 H 7.442414 4.017648 8.758576 2.137561 7.220041 47 H 10.805595 5.067549 13.111051 3.397110 10.958419 48 H 9.558871 5.880370 11.036016 3.397147 9.038885 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110295 8.060308 7.484088 8.363947 33 H 5.678146 4.916044 6.773058 6.146174 6.979721 34 H 6.899060 6.377873 8.126455 7.687794 8.479607 35 H 6.150589 4.565750 7.074608 5.743885 6.905391 36 H 7.639323 6.260889 8.677016 7.486562 8.615076 37 H 6.509504 5.482713 7.585330 6.720878 7.682267 38 H 6.873408 5.226632 7.725619 6.299139 7.480116 39 H 8.690664 6.897227 9.565421 7.963968 9.247129 40 H 11.112744 10.182997 12.338479 11.505088 12.523713 41 H 11.112525 9.370712 12.031883 10.437432 11.729576 42 H 9.166603 8.548606 10.314498 9.767909 10.593178 43 H 2.920527 4.305737 4.253357 5.305675 5.289062 44 H 9.803740 8.399807 10.562404 9.268854 10.321107 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294465 3.328525 0.000000 34 H 9.846659 2.571641 1.773962 0.000000 35 H 8.141006 3.051660 4.215750 4.674945 0.000000 36 H 9.883089 2.508916 4.709122 4.522770 1.771593 37 H 8.980775 2.482550 4.885743 4.825138 1.768737 38 H 8.647595 4.021465 2.527252 3.475706 3.438399 39 H 10.390677 4.256085 4.486578 4.652261 3.442165 40 H 13.875088 4.513951 6.118342 4.702632 6.487318 41 H 12.865169 5.744480 6.555639 6.209520 5.500867 42 H 11.887839 4.687309 3.638432 2.544113 6.700399 43 H 6.623420 5.160312 4.587256 5.141619 5.891204 44 H 11.334398 6.845358 4.764002 5.173197 7.096411 45 H 4.572043 6.840008 5.867573 6.891173 6.631549 46 H 4.589354 5.530702 4.446631 5.899227 3.688211 47 H 2.664816 8.941154 7.651600 8.952885 8.098482 48 H 2.666825 8.004643 6.646414 8.236653 5.947159 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921001 4.783618 0.000000 39 H 3.023015 4.583693 2.405781 0.000000 40 H 5.021526 6.209495 5.975442 4.938088 0.000000 41 H 4.422091 6.188663 4.731794 2.497905 4.283761 42 H 6.214793 6.991692 4.554503 5.339765 4.212589 43 H 6.831469 5.670339 6.556946 8.231803 9.323960 44 H 7.098663 8.263757 3.744278 4.600374 6.581959 45 H 7.972311 6.748449 7.384615 9.197654 11.157182 46 H 5.406833 4.840975 4.341410 5.882835 9.420591 47 H 9.670490 8.509715 8.744784 10.619192 13.242986 48 H 7.709253 7.107698 6.403282 7.938106 11.838660 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.389269 7.447218 0.000000 44 H 5.505681 4.152652 9.280195 0.000000 45 H 11.556807 9.167439 2.264008 10.224154 0.000000 46 H 8.351950 8.005067 4.767168 7.662333 4.279379 47 H 13.080873 11.118340 4.706557 11.477678 2.452030 48 H 10.373804 10.204453 6.322578 9.286188 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890148 0.0625085 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7333676349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6935316789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2432 868. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3419 453. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003407 -0.000002029 2 9 0.000000121 -0.000003730 -0.000001426 3 9 0.000000465 -0.000000403 -0.000001867 4 8 -0.000000022 0.000001450 0.000000485 5 7 -0.000000728 -0.000001869 0.000002615 6 7 0.000000350 0.000000224 -0.000001159 7 7 -0.000001086 -0.000000215 0.000003759 8 7 -0.000001375 -0.000002366 0.000004603 9 7 -0.000000184 0.000005532 0.000002215 10 6 0.000000070 -0.000000360 -0.000000285 11 6 0.000000519 -0.000000681 -0.000002143 12 6 -0.000000421 -0.000001963 0.000001174 13 6 0.000000188 -0.000000364 -0.000000784 14 6 0.000000952 0.000001050 -0.000003421 15 6 0.000000312 -0.000001087 -0.000001710 16 6 0.000000200 -0.000002045 -0.000001293 17 6 0.000000185 0.000001285 -0.000000565 18 6 0.000000250 -0.000000563 -0.000000877 19 6 0.000000220 -0.000002114 -0.000001697 20 6 0.000000372 0.000001313 -0.000000888 21 6 -0.000001112 -0.000003164 0.000003301 22 6 0.000000167 -0.000002485 -0.000001343 23 6 0.000000349 -0.000000373 -0.000001595 24 6 0.000000104 0.000000707 -0.000000229 25 6 -0.000001214 -0.000000750 0.000004909 26 6 -0.000000094 0.000000039 -0.000000142 27 6 0.000000068 0.000002613 0.000000375 28 6 -0.000000058 0.000001224 0.000000730 29 6 -0.000000163 0.000003892 0.000000796 30 6 -0.000000110 0.000003202 0.000001067 31 6 0.000000243 0.000004589 0.000001511 32 1 0.000000557 -0.000001988 -0.000002792 33 1 -0.000000550 -0.000001672 0.000001665 34 1 -0.000000387 -0.000003396 0.000000534 35 1 0.000000867 0.000002307 -0.000002747 36 1 0.000001037 0.000001338 -0.000003696 37 1 0.000001268 0.000000739 -0.000004745 38 1 -0.000000352 0.000001475 0.000001788 39 1 0.000000200 0.000002594 -0.000000062 40 1 0.000000285 -0.000003436 -0.000002133 41 1 0.000000396 0.000002615 -0.000000762 42 1 -0.000001006 -0.000004589 0.000002624 43 1 0.000000038 -0.000003441 -0.000001203 44 1 -0.000001503 0.000000345 0.000005965 45 1 0.000000056 -0.000001414 -0.000000560 46 1 0.000000199 0.000003153 0.000000174 47 1 -0.000000026 0.000000787 0.000000597 48 1 0.000000083 0.000005402 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005965 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000051 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 6.00D-11 DEPred=-2.03D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.74563279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46788 0.53212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 -0.00000 0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 -0.00000 0.00000 3.23534 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.52886 -0.00000 -0.00000 0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 0.00000 1.83601 R7 2.55077 -0.00000 -0.00000 0.00000 -0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 -0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 -0.00000 0.00000 2.44440 R11 2.59836 0.00000 -0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 -0.00000 0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 -0.00000 0.00000 2.49261 R14 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 -0.00000 0.00000 2.62569 R25 2.63062 -0.00000 -0.00000 0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 -0.00000 0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 0.00000 2.62260 R31 2.04038 -0.00000 -0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 -0.00000 0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 -0.00000 -0.00000 0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 -0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 -0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R47 2.64269 0.00000 -0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R50 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D80 -3.13539 0.00000 0.00000 -0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D83 3.13564 -0.00000 0.00000 -0.00000 0.00000 3.13564 D84 -0.00664 -0.00000 0.00000 -0.00000 0.00000 -0.00664 D85 0.00411 -0.00000 0.00000 -0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D87 3.13944 -0.00000 -0.00000 -0.00000 -0.00000 3.13944 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03079 0.00000 0.00002 0.00000 0.00002 -3.03077 D90 0.11120 0.00000 0.00002 0.00000 0.00002 0.11121 D91 0.11730 0.00000 0.00002 0.00000 0.00002 0.11732 D92 -3.02390 0.00000 0.00002 0.00000 0.00002 -3.02389 D93 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D94 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 -0.00000 0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.402292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597324 2.605476 2 9 0 -3.552194 -0.914084 1.745984 3 9 0 -6.931271 -0.946166 -1.482590 4 8 0 -0.781812 0.289171 -1.229426 5 7 0 -2.155329 1.985558 0.792032 6 7 0 1.555546 -1.055264 0.244780 7 7 0 -1.943815 2.720317 -0.320341 8 7 0 -3.759612 3.467976 0.783474 9 7 0 8.629800 0.828568 -1.738319 10 6 0 -1.498919 -0.196722 -0.124170 11 6 0 -0.868845 -1.561532 0.269907 12 6 0 -1.356864 0.807935 1.038789 13 6 0 -2.968062 -0.400397 -0.484618 14 6 0 -0.773307 -2.487950 -0.938980 15 6 0 0.484339 -1.383572 0.891252 16 6 0 -3.928508 -0.752149 0.455807 17 6 0 -3.410411 -0.241548 -1.794936 18 6 0 2.646540 -0.947034 1.074617 19 6 0 -5.262377 -0.941255 0.156312 20 6 0 -4.740099 -0.422362 -2.148879 21 6 0 -3.247935 2.435168 1.424829 22 6 0 2.385732 -1.203364 2.393209 23 6 0 -5.644073 -0.769089 -1.162306 24 6 0 3.940032 -0.573322 0.493290 25 6 0 -2.930781 3.596650 -0.276151 26 6 0 5.115887 -0.571090 1.249851 27 6 0 4.002993 -0.207991 -0.854861 28 6 0 6.321954 -0.210262 0.681425 29 6 0 5.204968 0.153664 -1.433403 30 6 0 6.373608 0.155435 -0.667376 31 6 0 7.618523 0.527034 -1.258894 32 1 0 -1.530338 -1.997880 1.019778 33 1 0 -0.309787 1.097455 1.110589 34 1 0 -1.677501 0.381430 1.984436 35 1 0 -0.088053 -2.064641 -1.668712 36 1 0 -1.750477 -2.615724 -1.401889 37 1 0 -0.402013 -3.464956 -0.634799 38 1 0 -1.000098 1.231864 -1.316840 39 1 0 -2.680050 0.024171 -2.544449 40 1 0 -5.973703 -1.208756 0.922027 41 1 0 -5.077582 -0.298345 -3.166826 42 1 0 -3.619617 1.987746 2.331486 43 1 0 3.059519 -1.180706 3.232075 44 1 0 -3.047998 4.353599 -1.033110 45 1 0 5.093740 -0.861447 2.290919 46 1 0 3.092483 -0.211851 -1.435483 47 1 0 7.227141 -0.212498 1.271157 48 1 0 5.247038 0.436356 -2.475362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534374 4.239801 6.277420 0.000000 5 N 4.946628 3.356961 6.048020 2.974991 0.000000 6 N 2.557928 5.325651 8.661512 3.073115 4.828735 7 N 5.862487 4.479448 6.298304 2.843793 1.349808 8 N 7.011574 4.491314 5.888897 4.798318 2.184344 9 N 9.333277 12.789769 15.664036 9.440782 11.138236 10 C 3.794066 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130232 6.340579 2.383417 3.809134 12 C 3.550785 2.878359 6.364609 2.396790 1.444033 13 C 4.967950 2.362345 4.123208 2.410380 2.825448 14 C 3.952960 4.172325 6.371274 2.792281 4.991860 15 C 1.745330 4.152660 7.798573 2.983033 4.281207 16 C 5.202573 1.353659 3.579331 3.718341 3.279063 17 C 6.194444 3.607011 3.604234 2.740620 3.636983 18 C 2.535220 6.235071 9.913313 4.311660 5.633639 19 C 6.509652 2.335064 2.339067 4.848679 4.315568 20 C 7.344470 4.101569 2.349372 4.125495 4.596529 21 C 5.788284 3.378344 5.783897 4.210955 1.340288 22 C 1.712068 5.980095 10.094281 5.038301 5.775311 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603868 11.055693 5.099750 6.617442 25 C 6.978952 4.982159 6.172244 4.057859 2.082776 26 C 4.700953 8.689040 12.358840 6.455208 7.721180 27 C 4.959418 8.021459 10.977116 4.825124 6.741575 28 C 6.071266 9.956277 13.448885 7.373213 8.757750 29 C 6.274979 9.377445 12.186072 5.991786 7.904579 30 C 6.752637 10.270819 13.375272 7.178706 8.844319 31 C 8.176438 11.657230 14.625897 8.403753 10.092659 32 H 2.792564 2.406219 6.044669 3.293906 4.038596 33 H 3.253353 3.868232 7.398988 2.520278 2.072735 34 H 3.180024 2.291220 6.433109 3.337617 2.055085 35 H 4.377385 4.998421 6.936517 2.492931 5.170397 36 H 4.823347 4.006353 5.443764 3.066997 5.113608 37 H 3.908466 4.700927 7.049416 3.819856 5.900684 38 H 5.137424 4.527601 6.320609 0.971575 2.519911 39 H 6.387577 4.477586 4.487982 2.324396 3.905699 40 H 6.925843 2.574770 2.601552 5.816207 4.980013 41 H 8.292877 5.180893 2.586985 4.748930 5.424789 42 H 5.645765 2.961077 5.841410 4.859876 2.124632 43 H 2.445002 6.781910 11.049840 6.068060 6.570668 44 H 7.934111 5.977128 6.585541 4.657650 3.120195 45 H 4.433386 8.663249 12.603469 6.945420 7.931021 46 H 4.880080 7.400445 10.050725 3.911987 6.109825 47 H 6.772713 10.812574 14.442370 8.405232 9.648407 48 H 7.094058 9.852408 12.296674 6.158007 8.238382 6 7 8 9 10 6 N 0.000000 7 N 5.178794 0.000000 8 N 7.000057 2.252669 0.000000 9 N 7.584627 10.834700 12.916015 0.000000 10 C 3.194210 2.957285 4.400518 10.307650 0.000000 11 C 2.476814 4.454008 5.823765 9.998490 1.554026 12 C 3.547406 2.418461 3.593634 10.365626 1.543370 13 C 4.628596 3.288605 4.147158 11.729984 1.526363 14 C 2.979502 5.373905 6.881709 10.002833 2.537746 15 C 1.293521 4.919939 6.446725 8.840630 2.524483 16 C 5.496478 4.074240 4.236194 12.846166 2.558862 17 C 5.429853 3.619113 4.531082 12.087805 2.539147 18 C 1.374995 6.038769 7.785619 6.845786 4.380056 19 C 6.819450 4.964590 4.700314 14.132037 3.846636 20 C 6.765007 4.586849 4.969384 13.434567 3.828263 21 C 6.053848 2.197193 1.319030 12.396260 3.519276 22 C 2.308005 6.442329 7.885297 7.758006 4.737198 23 C 7.341410 5.155266 5.028913 14.374552 4.311337 24 C 2.445362 6.791886 8.700621 5.379526 5.486827 25 C 6.483734 1.320611 1.351415 11.976946 4.057462 26 C 3.731034 7.945959 9.762481 4.820352 6.766369 27 C 2.813729 6.650205 8.743850 4.823101 5.550232 28 C 4.860383 8.826935 10.732093 3.501497 7.862266 29 C 4.194768 7.676700 9.811366 3.503990 6.839515 30 C 5.050895 8.710831 10.759184 2.586587 7.899099 31 C 6.443941 9.855439 11.928217 1.159075 9.216245 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977128 2.711327 4.198532 9.386415 2.147920 34 H 3.942472 3.294437 3.912066 10.968103 2.193712 35 H 2.716930 5.306391 7.078376 9.185666 2.804510 36 H 4.009531 5.447977 6.769330 10.941960 2.747256 37 H 3.226812 6.382291 7.832657 10.061101 3.485010 38 H 3.768412 2.024625 4.126309 9.647551 1.926691 39 H 5.185099 3.571821 4.909208 11.367040 2.702149 40 H 7.561204 5.763774 5.176216 14.983004 4.705574 41 H 7.497358 5.199547 5.614899 13.827613 4.698394 42 H 6.355829 3.221359 2.146397 12.959754 3.911458 43 H 3.346880 7.271244 8.608510 7.731108 5.745605 44 H 7.216745 2.096394 2.142592 12.218597 4.891956 45 H 4.091829 8.317144 9.969861 5.620911 7.052494 46 H 2.428333 5.933418 8.088022 5.642346 4.775012 47 H 5.825006 9.759135 11.597089 3.479686 8.836930 48 H 4.821951 7.846590 10.046417 3.484270 7.171948 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866095 3.844311 2.480136 0.000000 16 C 3.170363 3.063835 1.389456 3.861830 4.479010 17 C 3.530651 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371320 5.852672 4.257270 2.213436 19 C 4.438555 4.369378 2.442786 4.872748 5.810381 20 C 4.704768 4.808444 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429978 5.995705 5.366317 22 C 3.902430 4.459461 6.131048 4.767931 2.429741 23 C 5.047970 5.070699 2.785001 5.169982 6.492467 24 C 4.914443 5.501140 6.979109 5.285145 3.571651 25 C 5.581810 3.461678 4.002653 6.489714 6.150487 26 C 6.144776 6.621386 8.269688 6.568709 4.715925 27 C 5.179959 5.774606 6.983530 5.293234 4.100222 28 C 7.328223 7.754268 9.364838 7.626028 5.958056 29 C 6.537152 7.042545 8.246550 6.554567 5.481920 30 C 7.501972 7.943358 9.359975 7.624936 6.283418 31 C 8.873260 9.269078 10.655299 8.922739 7.692211 32 H 1.090999 2.811236 2.623397 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614238 34 H 2.714523 1.085801 2.893619 4.194910 2.997305 35 H 2.149651 4.146340 3.530756 1.086864 2.710148 36 H 2.164139 4.222946 2.689158 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688819 3.745828 3.730915 39 H 3.703447 3.899321 2.122760 3.538919 4.878436 40 H 5.158419 5.039432 3.415549 5.669550 6.460481 41 H 5.578553 5.723181 3.413903 5.318313 6.969985 42 H 4.941075 2.860607 3.749426 6.231314 5.502955 43 H 4.934725 5.316919 7.124214 5.813531 3.485995 44 H 6.437028 4.441220 4.786200 7.210400 7.006833 45 H 6.334589 6.779745 8.538666 6.892024 4.845436 46 H 4.519083 5.192174 6.137580 4.513477 3.686331 47 H 8.268457 8.647567 10.346991 8.606367 6.854277 48 H 6.995147 7.489917 8.494179 6.867066 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606978 6.739340 0.000000 19 C 1.380095 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400173 4.190239 6.804909 4.131264 4.812839 22 C 6.620177 7.215325 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383505 1.382286 24 C 7.870661 7.705521 1.466535 9.215924 9.074608 25 C 4.521424 4.155541 7.319573 5.120151 4.788862 26 C 9.080989 9.059640 2.503940 10.442280 10.426597 27 C 8.057460 7.472846 2.471646 9.349183 8.840932 28 C 10.267255 10.042523 3.769098 11.619243 11.420360 29 C 9.370699 8.632014 3.747967 10.643841 9.987396 30 C 10.402829 9.856775 4.259227 11.716541 11.226895 31 C 11.743527 11.068669 5.686718 13.041329 12.426944 32 H 2.760639 3.813396 4.307388 3.973681 4.777573 33 H 4.116421 4.455208 3.594592 5.440141 5.706281 34 H 2.947667 4.204133 4.614099 4.235903 5.206715 35 H 4.580974 3.791789 4.031488 5.600566 4.956730 36 H 3.415811 2.923453 5.315201 4.191095 3.782415 37 H 4.580929 4.559247 4.307634 5.533359 5.510789 38 H 3.956535 2.865157 4.874898 5.005960 4.173291 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625564 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334757 4.694772 7.032593 4.001136 5.209393 43 H 7.531524 8.246991 2.209022 8.875337 9.505987 44 H 5.390810 4.671948 8.060210 5.861201 5.188251 45 H 9.207635 9.455108 2.734137 10.574122 10.798564 46 H 7.291311 6.512888 2.653293 8.536364 7.867819 47 H 11.198417 11.070650 4.643283 12.560335 12.448113 48 H 9.705409 8.710566 4.612886 10.921141 10.029302 21 22 23 24 25 21 C 0.000000 22 C 6.776052 0.000000 23 C 4.764662 8.792499 0.000000 24 C 7.847653 2.534264 9.728020 0.000000 25 C 2.083977 7.644012 5.216023 8.073956 0.000000 26 C 8.889417 3.026679 11.028800 1.398222 9.189537 27 C 8.047313 3.762480 9.668258 1.398191 7.930159 28 C 9.956593 4.405712 12.120125 2.416766 10.051002 29 C 9.210121 4.942932 10.891586 2.416757 8.909759 30 C 10.106859 5.207367 12.063347 2.792942 9.928075 31 C 11.354438 6.611674 13.326128 4.220453 11.030691 32 H 4.771386 4.225301 4.816039 5.677280 5.910959 33 H 3.243600 3.768912 6.091358 4.607983 3.877968 34 H 2.645235 4.380471 5.192242 5.889970 4.125361 35 H 6.308973 4.833281 5.727500 4.808716 6.486181 36 H 5.978648 5.788415 4.315964 6.336008 6.422927 37 H 6.866790 4.696291 5.918205 5.337367 7.509299 38 H 3.743990 5.581992 5.059070 5.562387 3.225334 39 H 4.678736 7.179794 3.365265 7.308237 4.239181 40 H 4.578297 8.487906 2.155553 9.943325 5.812653 41 H 5.648274 9.350620 2.135559 9.735986 5.304314 42 H 1.077201 6.800824 4.889289 8.190624 3.140515 43 H 7.491640 1.076197 9.758715 2.940266 8.427008 44 H 3.124390 8.493816 5.744408 8.685448 1.076893 45 H 9.011178 2.731424 11.279801 2.155349 9.531915 46 H 7.442379 4.017646 8.758569 2.137561 7.220002 47 H 10.805600 5.067550 13.111052 3.397111 10.958428 48 H 9.558835 5.880369 11.036010 3.397147 9.038845 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801542 6.110296 8.060307 7.484089 8.363947 33 H 5.678148 4.916019 6.773056 6.146150 6.979708 34 H 6.899060 6.377855 8.126452 7.687775 8.479595 35 H 6.150585 4.565759 7.074606 5.743894 6.905394 36 H 7.639319 6.260897 8.677014 7.486569 8.615079 37 H 6.509500 5.482729 7.585329 6.720894 7.682274 38 H 6.873414 5.226617 7.725622 6.299123 7.480110 39 H 8.690666 6.897222 9.565422 7.963963 9.247126 40 H 11.112744 10.182991 12.338478 11.505082 12.523709 41 H 11.112526 9.370709 12.031883 10.437428 11.729574 42 H 9.166602 8.548581 10.314493 9.767883 10.593162 43 H 2.920529 4.305735 4.253358 5.305674 5.289062 44 H 9.803748 8.399782 10.562408 9.268826 10.321094 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294451 3.328526 0.000000 34 H 9.846646 2.571641 1.773962 0.000000 35 H 8.141009 3.051660 4.215748 4.674944 0.000000 36 H 9.883093 2.508917 4.709122 4.522771 1.771593 37 H 8.980783 2.482550 4.885742 4.825137 1.768737 38 H 8.647588 4.021465 2.527253 3.475706 3.438399 39 H 10.390675 4.256083 4.486579 4.652262 3.442165 40 H 13.875084 4.513951 6.118342 4.702633 6.487322 41 H 12.865167 5.744477 6.555640 6.209521 5.500868 42 H 11.887821 4.687310 3.638432 2.544113 6.700401 43 H 6.623419 5.160312 4.587258 5.141617 5.891202 44 H 11.334383 6.845358 4.764003 5.173197 7.096412 45 H 4.572043 6.840006 5.867586 6.891181 6.631540 46 H 4.589354 5.530703 4.446594 5.899201 3.688228 47 H 2.664816 8.941153 7.651604 8.952886 8.098477 48 H 2.666825 8.004645 6.646383 8.236629 5.947173 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920998 4.783618 0.000000 39 H 3.023010 4.583691 2.405781 0.000000 40 H 5.021531 6.209498 5.975440 4.938088 0.000000 41 H 4.422090 6.188661 4.731793 2.497905 4.283760 42 H 6.214797 6.991693 4.554505 5.339771 4.212591 43 H 6.831468 5.670337 6.556951 8.231805 9.323959 44 H 7.098663 8.263757 3.744279 4.600378 6.581953 45 H 7.972303 6.748436 7.384628 9.197658 11.157184 46 H 5.406846 4.841001 4.341383 5.882826 9.420583 47 H 9.670486 8.509709 8.744792 10.619195 13.242987 48 H 7.709264 7.107720 6.403259 7.938098 11.838652 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.389269 7.447215 0.000000 44 H 5.505682 4.152652 9.280199 0.000000 45 H 11.556810 9.167449 2.264012 10.224175 0.000000 46 H 8.351945 8.005034 4.767166 7.662293 4.279379 47 H 13.080875 11.118342 4.706559 11.477690 2.452030 48 H 10.373798 10.204420 6.322576 9.286146 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890146 0.0625086 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7336161261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6937801694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2266 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3426 2628. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003407 -0.000001981 2 9 0.000000099 -0.000003724 -0.000001538 3 9 0.000000431 -0.000000408 -0.000001898 4 8 -0.000000020 0.000001453 0.000000470 5 7 -0.000000868 -0.000001909 0.000002833 6 7 0.000000305 0.000000208 -0.000001126 7 7 -0.000000938 -0.000000290 0.000003778 8 7 -0.000001344 -0.000002478 0.000004657 9 7 -0.000000164 0.000005529 0.000002208 10 6 0.000000025 -0.000000365 -0.000000262 11 6 0.000000468 -0.000000703 -0.000002102 12 6 -0.000000460 -0.000001926 0.000001127 13 6 0.000000117 -0.000000408 -0.000000643 14 6 0.000000945 0.000001027 -0.000003409 15 6 0.000000403 -0.000001058 -0.000001793 16 6 0.000000188 -0.000002049 -0.000001315 17 6 0.000000264 0.000001302 -0.000000516 18 6 0.000000162 -0.000000568 -0.000000922 19 6 0.000000319 -0.000002101 -0.000001704 20 6 0.000000316 0.000001321 -0.000000958 21 6 -0.000001019 -0.000003177 0.000003160 22 6 0.000000145 -0.000002501 -0.000001301 23 6 0.000000352 -0.000000406 -0.000001432 24 6 0.000000101 0.000000716 -0.000000252 25 6 -0.000001371 -0.000000592 0.000004898 26 6 0.000000084 0.000000096 -0.000000130 27 6 0.000000150 0.000002636 0.000000251 28 6 -0.000000027 0.000001327 0.000000450 29 6 0.000000106 0.000003867 0.000000938 30 6 -0.000000052 0.000003206 0.000001043 31 6 -0.000000156 0.000004480 0.000001694 32 1 0.000000580 -0.000001980 -0.000002812 33 1 -0.000000541 -0.000001672 0.000001659 34 1 -0.000000372 -0.000003386 0.000000519 35 1 0.000000877 0.000002312 -0.000002758 36 1 0.000001041 0.000001340 -0.000003695 37 1 0.000001264 0.000000750 -0.000004751 38 1 -0.000000335 0.000001493 0.000001779 39 1 0.000000221 0.000002617 -0.000000099 40 1 0.000000309 -0.000003436 -0.000002160 41 1 0.000000386 0.000002628 -0.000000797 42 1 -0.000000981 -0.000004563 0.000002552 43 1 0.000000061 -0.000003443 -0.000001179 44 1 -0.000001488 0.000000359 0.000005952 45 1 0.000000031 -0.000001380 -0.000000517 46 1 0.000000185 0.000003112 0.000000173 47 1 -0.000000113 0.000000814 0.000000593 48 1 0.000000055 0.000005338 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -7.64D-11 DEPred=-1.40D-11 R= 5.45D+00 Trust test= 5.45D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.25906996D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 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3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.817590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733184 -1.597312 2.605474 2 9 0 -3.552195 -0.914102 1.745979 3 9 0 -6.931269 -0.946169 -1.482600 4 8 0 -0.781813 0.289186 -1.229418 5 7 0 -2.155339 1.985557 0.792046 6 7 0 1.555549 -1.055261 0.244776 7 7 0 -1.943820 2.720326 -0.320319 8 7 0 -3.759629 3.467968 0.783488 9 7 0 8.629811 0.828538 -1.738327 10 6 0 -1.498921 -0.196716 -0.124167 11 6 0 -0.868842 -1.561526 0.269904 12 6 0 -1.356872 0.807934 1.038799 13 6 0 -2.968062 -0.400394 -0.484619 14 6 0 -0.773304 -2.487938 -0.938988 15 6 0 0.484342 -1.383566 0.891248 16 6 0 -3.928509 -0.752157 0.455803 17 6 0 -3.410410 -0.241535 -1.794936 18 6 0 2.646542 -0.947029 1.074614 19 6 0 -5.262376 -0.941266 0.156304 20 6 0 -4.740097 -0.422351 -2.148882 21 6 0 -3.247953 2.435157 1.424838 22 6 0 2.385732 -1.203354 2.393206 23 6 0 -5.644071 -0.769090 -1.162313 24 6 0 3.940036 -0.573322 0.493286 25 6 0 -2.930790 3.596654 -0.276130 26 6 0 5.115883 -0.571051 1.249859 27 6 0 4.003006 -0.208037 -0.854876 28 6 0 6.321952 -0.210231 0.681431 29 6 0 5.204983 0.153610 -1.433419 30 6 0 6.373616 0.155419 -0.667382 31 6 0 7.618532 0.527010 -1.258900 32 1 0 -1.530334 -1.997880 1.019773 33 1 0 -0.309796 1.097457 1.110604 34 1 0 -1.677510 0.381423 1.984443 35 1 0 -0.088052 -2.064623 -1.668720 36 1 0 -1.750474 -2.615712 -1.401896 37 1 0 -0.402006 -3.464944 -0.634813 38 1 0 -1.000098 1.231879 -1.316824 39 1 0 -2.680049 0.024193 -2.544445 40 1 0 -5.973702 -1.208777 0.922016 41 1 0 -5.077580 -0.298326 -3.166828 42 1 0 -3.619639 1.987725 2.331488 43 1 0 3.059520 -1.180697 3.232073 44 1 0 -3.048004 4.353609 -1.033084 45 1 0 5.093729 -0.861368 2.290938 46 1 0 3.092502 -0.211925 -1.435507 47 1 0 7.227134 -0.212436 1.271173 48 1 0 5.247061 0.436267 -2.475388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423797 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534367 4.239801 6.277420 0.000000 5 N 4.946618 3.356966 6.048019 2.974990 0.000000 6 N 2.557928 5.325654 8.661513 3.073117 4.828744 7 N 5.862475 4.479456 6.298311 2.843794 1.349808 8 N 7.011566 4.491320 5.888893 4.798315 2.184344 9 N 9.333278 12.789780 15.664041 9.440792 11.138265 10 C 3.794061 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130230 6.340579 2.383417 3.809135 12 C 3.550776 2.878360 6.364608 2.396790 1.444033 13 C 4.967948 2.362345 4.123208 2.410380 2.825448 14 C 3.952964 4.172320 6.371271 2.792282 4.991859 15 C 1.745330 4.152661 7.798573 2.983031 4.281209 16 C 5.202571 1.353659 3.579331 3.718341 3.279066 17 C 6.194441 3.607011 3.604234 2.740620 3.636979 18 C 2.535220 6.235075 9.913314 4.311660 5.633646 19 C 6.509652 2.335064 2.339067 4.848679 4.315570 20 C 7.344469 4.101569 2.349372 4.125495 4.596526 21 C 5.788277 3.378347 5.783889 4.210952 1.340287 22 C 1.712068 5.980097 10.094282 5.038296 5.775309 23 C 7.453291 3.585406 1.338215 4.976545 4.855806 24 C 3.974140 7.603874 11.055695 5.099753 6.617455 25 C 6.978941 4.982167 6.172247 4.057857 2.082776 26 C 4.700953 8.689040 12.358840 6.455203 7.721173 27 C 4.959420 8.021474 10.977123 4.825143 6.741618 28 C 6.071266 9.956279 13.448885 7.373211 8.757750 29 C 6.274980 9.377461 12.186080 5.991805 7.904623 30 C 6.752638 10.270828 13.375276 7.178714 8.844343 31 C 8.176439 11.657241 14.625902 8.403763 10.092686 32 H 2.792564 2.406216 6.044672 3.293906 4.038597 33 H 3.253340 3.868233 7.398987 2.520279 2.072735 34 H 3.180019 2.291221 6.433107 3.337617 2.055085 35 H 4.377389 4.998416 6.936512 2.492931 5.170397 36 H 4.823350 4.006345 5.443760 3.067000 5.113607 37 H 3.908473 4.700922 7.049414 3.819856 5.900684 38 H 5.137413 4.527604 6.320614 0.971575 2.519910 39 H 6.387574 4.477586 4.487982 2.324396 3.905694 40 H 6.925843 2.574770 2.601553 5.816208 4.980016 41 H 8.292877 5.180893 2.586984 4.748930 5.424786 42 H 5.645762 2.961076 5.841395 4.859871 2.124632 43 H 2.445002 6.781912 11.049842 6.068055 6.570666 44 H 7.934100 5.977137 6.585548 4.657650 3.120195 45 H 4.433385 8.663243 12.603466 6.945407 7.930993 46 H 4.880083 7.400467 10.050736 3.912020 6.109890 47 H 6.772712 10.812572 14.442368 8.405225 9.648395 48 H 7.094060 9.852428 12.296685 6.158034 8.238443 6 7 8 9 10 6 N 0.000000 7 N 5.178800 0.000000 8 N 7.000066 2.252669 0.000000 9 N 7.584628 10.834726 12.916051 0.000000 10 C 3.194215 2.957287 4.400516 10.307662 0.000000 11 C 2.476815 4.454009 5.823764 9.998491 1.554026 12 C 3.547416 2.418461 3.593634 10.365650 1.543369 13 C 4.628599 3.288610 4.147155 11.729993 1.526363 14 C 2.979500 5.373907 6.881706 10.002826 2.537745 15 C 1.293521 4.919939 6.446726 8.840630 2.524483 16 C 5.496480 4.074247 4.236196 12.846175 2.558862 17 C 5.429855 3.619116 4.531074 12.087812 2.539147 18 C 1.374995 6.038771 7.785626 6.845786 4.380058 19 C 6.819452 4.964598 4.700314 14.132045 3.846636 20 C 6.765008 4.586853 4.969375 13.434572 3.828263 21 C 6.053858 2.197193 1.319030 12.396295 3.519273 22 C 2.308005 6.442322 7.885297 7.758007 4.737196 23 C 7.341411 5.155272 5.028908 14.374558 4.311337 24 C 2.445362 6.791894 8.700636 5.379526 5.486833 25 C 6.483741 1.320611 1.351415 11.976978 4.057462 26 C 3.731036 7.945945 9.762473 4.820352 6.766366 27 C 2.813728 6.650248 8.743897 4.823101 5.550249 28 C 4.860385 8.826929 10.732094 3.501497 7.862267 29 C 4.194768 7.676745 9.811417 3.503990 6.839533 30 C 5.050895 8.710852 10.759212 2.586587 7.899109 31 C 6.443942 9.855463 11.928249 1.159075 9.216255 32 H 3.318407 4.922224 5.907714 10.900656 2.133958 33 H 2.977140 2.711324 4.198532 9.386442 2.147920 34 H 3.942484 3.294437 3.912067 10.968127 2.193712 35 H 2.716929 5.306392 7.078372 9.185661 2.804509 36 H 4.009530 5.447981 6.769326 10.941954 2.747256 37 H 3.226806 6.382293 7.832655 10.061086 3.485010 38 H 3.768413 2.024625 4.126307 9.647565 1.926692 39 H 5.185101 3.571820 4.909197 11.367046 2.702150 40 H 7.561206 5.763782 5.176220 14.983013 4.705574 41 H 7.497359 5.199550 5.614887 13.827618 4.698394 42 H 6.355840 3.221359 2.146397 12.959790 3.911454 43 H 3.346880 7.271237 8.608510 7.731109 5.745602 44 H 7.216751 2.096394 2.142592 12.218628 4.891957 45 H 4.091832 8.317109 9.969830 5.620910 7.052484 46 H 2.428331 5.933488 8.088092 5.642345 4.775040 47 H 5.825008 9.759116 11.597075 3.479687 8.836926 48 H 4.821950 7.846656 10.046489 3.484270 7.171972 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525231 0.000000 14 C 1.526036 3.887797 3.062884 0.000000 15 C 1.499615 2.866097 3.844311 2.480136 0.000000 16 C 3.170362 3.063835 1.389456 3.861826 4.479011 17 C 3.530652 3.653554 1.392063 3.568376 4.867126 18 C 3.658291 4.371327 5.852674 4.257269 2.213436 19 C 4.438555 4.369378 2.442786 4.872744 5.810382 20 C 4.704769 4.808443 2.431123 4.633135 6.120546 21 C 4.792444 2.524494 3.429973 5.995701 5.366320 22 C 3.902430 4.459460 6.131047 4.767933 2.429741 23 C 5.047971 5.070698 2.785001 5.169979 6.492467 24 C 4.914444 5.501152 6.979113 5.285142 3.571651 25 C 5.581810 3.461678 4.002655 6.489714 6.150487 26 C 6.144778 6.621382 8.269686 6.568716 4.715926 27 C 5.179959 5.774642 6.983544 5.293218 4.100222 28 C 7.328225 7.754271 9.364839 7.626032 5.958057 29 C 6.537152 7.042581 8.246564 6.554552 5.481920 30 C 7.501973 7.943379 9.359983 7.624930 6.283419 31 C 8.873261 9.269100 10.655307 8.922733 7.692212 32 H 1.090999 2.811236 2.623398 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155806 2.614239 34 H 2.714524 1.085801 2.893618 4.194910 2.997310 35 H 2.149651 4.146341 3.530752 1.086864 2.710149 36 H 2.164139 4.222946 2.689155 1.088794 3.430903 37 H 2.158576 4.687242 3.999834 1.088543 2.728848 38 H 3.215284 2.419912 2.688822 3.745829 3.730911 39 H 3.703449 3.899319 2.122760 3.538923 4.878437 40 H 5.158417 5.039432 3.415549 5.669544 6.460481 41 H 5.578555 5.723179 3.413903 5.318314 6.969986 42 H 4.941073 2.860607 3.749416 6.231308 5.502959 43 H 4.934724 5.316918 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786204 7.210401 7.006832 45 H 6.334592 6.779725 8.538659 6.892041 4.845439 46 H 4.519082 5.192227 6.137601 4.513449 3.686331 47 H 8.268459 8.647561 10.346987 8.606377 6.854279 48 H 6.995146 7.489964 8.494198 6.867043 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606981 6.739340 0.000000 19 C 1.380096 2.779701 7.962055 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400170 4.190229 6.804918 4.131260 4.812828 22 C 6.620178 7.215324 1.368360 7.972828 8.486340 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870666 7.705524 1.466535 9.215928 9.074610 25 C 4.521430 4.155539 7.319576 5.120157 4.788861 26 C 9.080989 9.059638 2.503940 10.442279 10.426596 27 C 8.057473 7.472856 2.471646 9.349193 8.840941 28 C 10.267256 10.042522 3.769099 11.619244 11.420359 29 C 9.370713 8.632024 3.747967 10.643852 9.987404 30 C 10.402837 9.856780 4.259227 11.716547 11.226899 31 C 11.743536 11.068675 5.686719 13.041336 12.426949 32 H 2.760639 3.813400 4.307388 3.973682 4.777577 33 H 4.116421 4.455207 3.594600 5.440141 5.706280 34 H 2.947667 4.204131 4.614109 4.235901 5.206713 35 H 4.580968 3.791787 4.031489 5.600560 4.956726 36 H 3.415805 2.923455 5.315201 4.191088 3.782416 37 H 4.580926 4.559249 4.307631 5.533355 5.510790 38 H 3.956538 2.865160 4.874895 5.005965 4.173295 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625567 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334749 4.694758 7.032605 4.001125 5.209377 43 H 7.531525 8.246989 2.209022 8.875338 9.505987 44 H 5.390818 4.671948 8.060211 5.861210 5.188253 45 H 9.207629 9.455102 2.734137 10.574118 10.798559 46 H 7.291330 6.512905 2.653294 8.536380 7.867832 47 H 11.198415 11.070646 4.643283 12.560334 12.448110 48 H 9.705427 8.710582 4.612886 10.921157 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776054 0.000000 23 C 4.764654 8.792499 0.000000 24 C 7.847669 2.534264 9.728023 0.000000 25 C 2.083976 7.644007 5.216026 8.073967 0.000000 26 C 8.889413 3.026677 11.028799 1.398222 9.189524 27 C 8.047358 3.762482 9.668267 1.398191 7.930204 28 C 9.956597 4.405712 12.120125 2.416767 10.050997 29 C 9.210169 4.942933 10.891595 2.416757 8.909808 30 C 10.106887 5.207368 12.063352 2.792942 9.928098 31 C 11.354469 6.611674 13.326134 4.220453 11.030719 32 H 4.771385 4.225301 4.816041 5.677279 5.910960 33 H 3.243602 3.768909 6.091358 4.607998 3.877967 34 H 2.645235 4.380474 5.192240 5.889984 4.125361 35 H 6.308969 4.833284 5.727495 4.808715 6.486179 36 H 5.978641 5.788416 4.315960 6.336006 6.422927 37 H 6.866788 4.696294 5.918203 5.337360 7.509299 38 H 3.743987 5.581983 5.059074 5.562389 3.225333 39 H 4.678725 7.179792 3.365266 7.308239 4.239175 40 H 4.578296 8.487907 2.155553 9.943329 5.812661 41 H 5.648262 9.350620 2.135559 9.735987 5.304310 42 H 1.077201 6.800830 4.889274 8.190643 3.140515 43 H 7.491643 1.076197 9.758716 2.940266 8.427003 44 H 3.124390 8.493809 5.744415 8.685456 1.076893 45 H 9.011152 2.731421 11.279796 2.155350 9.531878 46 H 7.442444 4.017649 8.758582 2.137561 7.220074 47 H 10.805591 5.067548 13.111050 3.397111 10.958409 48 H 9.558900 5.880371 11.036022 3.397147 9.038917 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801543 6.110295 8.060308 7.484087 8.363947 33 H 5.678143 4.916064 6.773058 6.146193 6.979732 34 H 6.899059 6.377888 8.126457 7.687809 8.479616 35 H 6.150593 4.565743 7.074612 5.743879 6.905390 36 H 7.639326 6.260884 8.677019 7.486556 8.615075 37 H 6.509509 5.482700 7.585333 6.720866 7.682261 38 H 6.873402 5.226644 7.725615 6.299151 7.480120 39 H 8.690663 6.897231 9.565420 7.963973 9.247131 40 H 11.112743 10.183001 12.338480 11.505093 12.523716 41 H 11.112524 9.370715 12.031882 10.437435 11.729578 42 H 9.166603 8.548626 10.314502 9.767931 10.593192 43 H 2.920526 4.305738 4.253357 5.305677 5.289063 44 H 9.803732 8.399828 10.562400 9.268876 10.321117 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294477 3.328524 0.000000 34 H 9.846669 2.571640 1.773962 0.000000 35 H 8.141004 3.051660 4.215751 4.674946 0.000000 36 H 9.883088 2.508916 4.709123 4.522769 1.771593 37 H 8.980769 2.482551 4.885743 4.825138 1.768737 38 H 8.647600 4.021465 2.527250 3.475705 3.438398 39 H 10.390680 4.256087 4.486578 4.652260 3.442165 40 H 13.875092 4.513951 6.118342 4.702632 6.487315 41 H 12.865171 5.744481 6.555639 6.209519 5.500865 42 H 11.887854 4.687307 3.638434 2.544113 6.700395 43 H 6.623420 5.160312 4.587255 5.141620 5.891205 44 H 11.334410 6.845360 4.764001 5.173198 7.096411 45 H 4.572043 6.840010 5.867561 6.891165 6.631558 46 H 4.589354 5.530701 4.446660 5.899249 3.688197 47 H 2.664816 8.941155 7.651595 8.952883 8.098488 48 H 2.666825 8.004642 6.646440 8.236673 5.947149 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921003 4.783618 0.000000 39 H 3.023017 4.583694 2.405783 0.000000 40 H 5.021523 6.209493 5.975445 4.938088 0.000000 41 H 4.422092 6.188664 4.731796 2.497906 4.283761 42 H 6.214787 6.991689 4.554501 5.339758 4.212582 43 H 6.831470 5.670340 6.556942 8.231802 9.323960 44 H 7.098665 8.263758 3.744279 4.600374 6.581964 45 H 7.972319 6.748462 7.384603 9.197651 11.157180 46 H 5.406823 4.840953 4.341432 5.882842 9.420598 47 H 9.670495 8.509722 8.744777 10.619190 13.242985 48 H 7.709244 7.107680 6.403301 7.938113 11.838667 41 42 43 44 45 41 H 0.000000 42 H 6.130506 0.000000 43 H 10.389269 7.447222 0.000000 44 H 5.505682 4.152652 9.280191 0.000000 45 H 11.556805 9.167430 2.264004 10.224135 0.000000 46 H 8.351956 8.005095 4.767170 7.662366 4.279379 47 H 13.080872 11.118339 4.706555 11.477666 2.452029 48 H 10.373809 10.204482 6.322580 9.286222 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890150 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7331768574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6933409011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3328 2922. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000003474 -0.000002146 2 9 0.000000134 -0.000003753 -0.000001360 3 9 0.000000544 -0.000000396 -0.000001818 4 8 -0.000000029 0.000001470 0.000000504 5 7 -0.000000603 -0.000001792 0.000002324 6 7 0.000000378 0.000000197 -0.000001261 7 7 -0.000001179 -0.000000221 0.000003720 8 7 -0.000001513 -0.000002413 0.000004467 9 7 -0.000000043 0.000005595 0.000002155 10 6 0.000000090 -0.000000333 -0.000000358 11 6 0.000000551 -0.000000676 -0.000002127 12 6 -0.000000383 -0.000001937 0.000001193 13 6 0.000000277 -0.000000309 -0.000000902 14 6 0.000000952 0.000001018 -0.000003434 15 6 0.000000143 -0.000001063 -0.000001545 16 6 0.000000138 -0.000002064 -0.000001243 17 6 0.000000128 0.000001275 -0.000000612 18 6 0.000000295 -0.000000613 -0.000000791 19 6 0.000000242 -0.000002120 -0.000001637 20 6 0.000000404 0.000001310 -0.000000818 21 6 -0.000001189 -0.000003100 0.000003535 22 6 0.000000175 -0.000002397 -0.000001315 23 6 0.000000273 -0.000000353 -0.000001809 24 6 0.000000161 0.000000712 -0.000000211 25 6 -0.000000985 -0.000000801 0.000005043 26 6 -0.000000031 0.000000043 -0.000000134 27 6 0.000000140 0.000002657 0.000000285 28 6 -0.000000008 0.000001299 0.000000508 29 6 0.000000030 0.000003908 0.000000899 30 6 0.000000063 0.000003271 0.000000985 31 6 -0.000000339 0.000004371 0.000001778 32 1 0.000000556 -0.000001982 -0.000002808 33 1 -0.000000571 -0.000001668 0.000001670 34 1 -0.000000410 -0.000003420 0.000000549 35 1 0.000000869 0.000002308 -0.000002750 36 1 0.000001049 0.000001337 -0.000003690 37 1 0.000001266 0.000000744 -0.000004743 38 1 -0.000000385 0.000001453 0.000001797 39 1 0.000000177 0.000002588 -0.000000021 40 1 0.000000243 -0.000003442 -0.000002125 41 1 0.000000410 0.000002607 -0.000000730 42 1 -0.000001039 -0.000004593 0.000002704 43 1 0.000000029 -0.000003433 -0.000001216 44 1 -0.000001494 0.000000316 0.000005971 45 1 0.000000038 -0.000001425 -0.000000569 46 1 0.000000178 0.000003143 0.000000180 47 1 -0.000000098 0.000000777 0.000000584 48 1 0.000000054 0.000005378 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000060 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 5.41D-11 DEPred=-5.82D-12 R=-9.30D+00 Trust test=-9.30D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.96623298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29819 R2 3.23534 0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 -0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 -0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 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0.00000 -0.00664 D85 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00411 D86 -3.13536 0.00000 0.00000 0.00001 0.00001 -3.13535 D87 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D88 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D89 -3.03080 0.00000 0.00000 0.00009 0.00009 -3.03071 D90 0.11118 0.00000 0.00000 0.00009 0.00009 0.11127 D91 0.11728 0.00000 0.00000 0.00010 0.00010 0.11738 D92 -3.02392 0.00000 0.00000 0.00010 0.00010 -3.02382 D93 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D94 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D95 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13722 0.00000 0.00000 0.00001 0.00001 -3.13721 D102 0.01343 0.00000 0.00000 0.00001 0.00001 0.01344 D103 0.00399 -0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00001 -0.00001 3.13695 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.669193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597347 2.605480 2 9 0 -3.552190 -0.914055 1.745994 3 9 0 -6.931277 -0.946160 -1.482571 4 8 0 -0.781810 0.289145 -1.229441 5 7 0 -2.155309 1.985561 0.792007 6 7 0 1.555541 -1.055270 0.244786 7 7 0 -1.943806 2.720301 -0.320380 8 7 0 -3.759581 3.467991 0.783447 9 7 0 8.629779 0.828626 -1.738304 10 6 0 -1.498916 -0.196732 -0.124177 11 6 0 -0.868849 -1.561541 0.269914 12 6 0 -1.356849 0.807936 1.038771 13 6 0 -2.968061 -0.400402 -0.484618 14 6 0 -0.773313 -2.487972 -0.938964 15 6 0 0.484335 -1.383583 0.891259 16 6 0 -3.928508 -0.752134 0.455816 17 6 0 -3.410412 -0.241571 -1.794937 18 6 0 2.646536 -0.947045 1.074623 19 6 0 -5.262378 -0.941236 0.156326 20 6 0 -4.740102 -0.422382 -2.148874 21 6 0 -3.247903 2.435190 1.424813 22 6 0 2.385730 -1.203381 2.393213 23 6 0 -5.644076 -0.769087 -1.162294 24 6 0 3.940025 -0.573322 0.493296 25 6 0 -2.930762 3.596643 -0.276189 26 6 0 5.115893 -0.571162 1.249837 27 6 0 4.002969 -0.207910 -0.854833 28 6 0 6.321957 -0.210319 0.681413 29 6 0 5.204941 0.153761 -1.433373 30 6 0 6.373593 0.155463 -0.667366 31 6 0 7.618504 0.527077 -1.258881 32 1 0 -1.530346 -1.997879 1.019787 33 1 0 -0.309770 1.097450 1.110563 34 1 0 -1.677484 0.381442 1.984425 35 1 0 -0.088053 -2.064674 -1.668699 36 1 0 -1.750482 -2.615744 -1.401876 37 1 0 -0.402027 -3.464977 -0.634773 38 1 0 -1.000099 1.231836 -1.316867 39 1 0 -2.680051 0.024132 -2.544456 40 1 0 -5.973705 -1.208721 0.922046 41 1 0 -5.077587 -0.298378 -3.166823 42 1 0 -3.619576 1.987785 2.331482 43 1 0 3.059519 -1.180721 3.232079 44 1 0 -3.047983 4.353580 -1.033159 45 1 0 5.093758 -0.861590 2.290886 46 1 0 3.092448 -0.211718 -1.435440 47 1 0 7.227155 -0.212611 1.271128 48 1 0 5.246998 0.436518 -2.475315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423803 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534389 4.239801 6.277420 0.000000 5 N 4.946646 3.356954 6.048021 2.974992 0.000000 6 N 2.557928 5.325644 8.661509 3.073110 4.828717 7 N 5.862509 4.479436 6.298293 2.843790 1.349808 8 N 7.011589 4.491306 5.888907 4.798323 2.184344 9 N 9.333275 12.789747 15.664026 9.440762 11.138182 10 C 3.794077 2.868454 5.649550 1.404253 2.456145 11 C 2.832430 3.130236 6.340578 2.383418 3.809134 12 C 3.550802 2.878357 6.364610 2.396790 1.444033 13 C 4.967956 2.362345 4.123208 2.410380 2.825448 14 C 3.952952 4.172334 6.371280 2.792280 4.991861 15 C 1.745330 4.152658 7.798571 2.983037 4.281204 16 C 5.202577 1.353659 3.579331 3.718341 3.279060 17 C 6.194448 3.607011 3.604234 2.740620 3.636988 18 C 2.535219 6.235065 9.913311 4.311662 5.633628 19 C 6.509654 2.335064 2.339067 4.848678 4.315566 20 C 7.344473 4.101570 2.349372 4.125494 4.596534 21 C 5.788297 3.378342 5.783913 4.210960 1.340288 22 C 1.712069 5.980092 10.094280 5.038311 5.775314 23 C 7.453293 3.585406 1.338214 4.976545 4.855808 24 C 3.974140 7.603857 11.055689 5.099745 6.617417 25 C 6.978972 4.982148 6.172239 4.057860 2.082776 26 C 4.700954 8.689040 12.358842 6.455219 7.721193 27 C 4.959415 8.021432 10.977103 4.825091 6.741497 28 C 6.071266 9.956272 13.448884 7.373217 8.757749 29 C 6.274976 9.377417 12.186058 5.991753 7.904498 30 C 6.752636 10.270801 13.375264 7.178690 8.844275 31 C 8.176436 11.657210 14.625888 8.403735 10.092608 32 H 2.792563 2.406223 6.044664 3.293906 4.038596 33 H 3.253377 3.868232 7.398989 2.520277 2.072736 34 H 3.180037 2.291220 6.433112 3.337616 2.055085 35 H 4.377377 4.998429 6.936528 2.492932 5.170398 36 H 4.823342 4.006367 5.443772 3.066992 5.113610 37 H 3.908450 4.700935 7.049419 3.819856 5.900684 38 H 5.137446 4.527597 6.320601 0.971576 2.519913 39 H 6.387582 4.477586 4.487982 2.324396 3.905706 40 H 6.925844 2.574772 2.601551 5.816208 4.980009 41 H 8.292879 5.180894 2.586985 4.748929 5.424796 42 H 5.645774 2.961083 5.841439 4.859883 2.124633 43 H 2.445003 6.781907 11.049839 6.068070 6.570671 44 H 7.934132 5.977115 6.585529 4.657650 3.120194 45 H 4.433388 8.663261 12.603476 6.945444 7.931071 46 H 4.880075 7.400407 10.050706 3.911927 6.109706 47 H 6.772714 10.812576 14.442373 8.405244 9.648427 48 H 7.094055 9.852371 12.296655 6.157958 8.238269 6 7 8 9 10 6 N 0.000000 7 N 5.178781 0.000000 8 N 7.000040 2.252669 0.000000 9 N 7.584626 10.834649 12.915948 0.000000 10 C 3.194203 2.957280 4.400521 10.307630 0.000000 11 C 2.476814 4.454004 5.823766 9.998488 1.554026 12 C 3.547388 2.418460 3.593634 10.365583 1.543370 13 C 4.628591 3.288596 4.147163 11.729967 1.526363 14 C 2.979507 5.373900 6.881714 10.002845 2.537747 15 C 1.293522 4.919939 6.446722 8.840629 2.524483 16 C 5.496473 4.074227 4.236194 12.846148 2.558863 17 C 5.429850 3.619107 4.531096 12.087793 2.539147 18 C 1.374995 6.038765 7.785606 6.845784 4.380053 19 C 6.819446 4.964577 4.700315 14.132022 3.846636 20 C 6.765004 4.586842 4.969399 13.434556 3.828263 21 C 6.053829 2.197193 1.319030 12.396196 3.519281 22 C 2.308006 6.442341 7.885298 7.758004 4.737201 23 C 7.341407 5.155254 5.028922 14.374540 4.311337 24 C 2.445362 6.791869 8.700594 5.379525 5.486818 25 C 6.483720 1.320611 1.351415 11.976886 4.057461 26 C 3.731031 7.945983 9.762495 4.820351 6.766374 27 C 2.813731 6.650126 8.743763 4.823100 5.550200 28 C 4.860381 8.826945 10.732091 3.501496 7.862265 29 C 4.194769 7.676617 9.811272 3.503989 6.839484 30 C 5.050893 8.710793 10.759132 2.586587 7.899082 31 C 6.443940 9.855394 11.928156 1.159075 9.216225 32 H 3.318409 4.922217 5.907714 10.900657 2.133957 33 H 2.977105 2.711331 4.198531 9.386364 2.147920 34 H 3.942452 3.294436 3.912066 10.968060 2.193712 35 H 2.716933 5.306389 7.078384 9.185675 2.804512 36 H 4.009534 5.447970 6.769338 10.941969 2.747256 37 H 3.226823 6.382287 7.832660 10.061129 3.485011 38 H 3.768410 2.024622 4.126312 9.647525 1.926690 39 H 5.185096 3.571819 4.909225 11.367029 2.702149 40 H 7.561201 5.763759 5.176213 14.982989 4.705575 41 H 7.497356 5.199542 5.614918 13.827605 4.698394 42 H 6.355810 3.221360 2.146397 12.959687 3.911467 43 H 3.346880 7.271258 8.608510 7.731105 5.745609 44 H 7.216733 2.096393 2.142592 12.218538 4.891953 45 H 4.091823 8.317208 9.969918 5.620911 7.052512 46 H 2.428338 5.933291 8.087894 5.642346 4.774962 47 H 5.825002 9.759169 11.597113 3.479685 8.836936 48 H 4.821954 7.846468 10.046285 3.484270 7.171905 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525233 0.000000 14 C 1.526036 3.887796 3.062890 0.000000 15 C 1.499615 2.866091 3.844310 2.480135 0.000000 16 C 3.170365 3.063835 1.389457 3.861839 4.479009 17 C 3.530648 3.653559 1.392063 3.568375 4.867124 18 C 3.658290 4.371308 5.852670 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872757 5.810380 20 C 4.704766 4.808447 2.431124 4.633137 6.120544 21 C 4.792448 2.524494 3.429989 5.995712 5.366313 22 C 3.902431 4.459463 6.131049 4.767928 2.429741 23 C 5.047970 5.070701 2.785001 5.169988 6.492466 24 C 4.914442 5.501117 6.979102 5.285150 3.571651 25 C 5.581808 3.461678 4.002650 6.489715 6.150486 26 C 6.144773 6.621393 8.269692 6.568696 4.715923 27 C 5.179959 5.774541 6.983507 5.293263 4.100223 28 C 7.328220 7.754264 9.364838 7.626020 5.958054 29 C 6.537152 7.042480 8.246526 6.554595 5.481921 30 C 7.501970 7.943322 9.359962 7.624945 6.283417 31 C 8.873257 9.269037 10.655283 8.922750 7.692210 32 H 1.090999 2.811238 2.623393 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155801 2.614235 34 H 2.714521 1.085801 2.893621 4.194909 2.997297 35 H 2.149651 4.146338 3.530763 1.086864 2.710147 36 H 2.164139 4.222948 2.689163 1.088794 3.430903 37 H 2.158576 4.687241 3.999837 1.088543 2.728848 38 H 3.215285 2.419916 2.688813 3.745826 3.730923 39 H 3.703443 3.899324 2.122760 3.538915 4.878436 40 H 5.158422 5.039433 3.415549 5.669560 6.460480 41 H 5.578549 5.723184 3.413902 5.318312 6.969983 42 H 4.941081 2.860608 3.749444 6.231327 5.502949 43 H 4.934726 5.316922 7.124216 5.813528 3.485995 44 H 6.437025 4.441219 4.786192 7.210398 7.006833 45 H 6.334583 6.779782 8.538679 6.891994 4.845432 46 H 4.519085 5.192077 6.137543 4.513528 3.686333 47 H 8.268453 8.647579 10.346996 8.606350 6.854275 48 H 6.995149 7.489830 8.494146 6.867107 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606974 6.739339 0.000000 19 C 1.380095 2.779701 7.962048 0.000000 20 C 2.748060 1.387818 8.076424 2.419903 0.000000 21 C 3.400179 4.190256 6.804892 4.131273 4.812859 22 C 6.620176 7.215328 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588929 1.383506 1.382286 24 C 7.870654 7.705518 1.466535 9.215917 9.074605 25 C 4.521415 4.155544 7.319566 5.120141 4.788864 26 C 9.080991 9.059645 2.503940 10.442281 10.426601 27 C 8.057438 7.472828 2.471645 9.349164 8.840918 28 C 10.267253 10.042524 3.769098 11.619241 11.420361 29 C 9.370676 8.631994 3.747966 10.643821 9.987380 30 C 10.402815 9.856765 4.259226 11.716529 11.226887 31 C 11.743511 11.068657 5.686717 13.041314 12.426935 32 H 2.760638 3.813390 4.307389 3.973679 4.777567 33 H 4.116421 4.455209 3.594578 5.440141 5.706283 34 H 2.947669 4.204136 4.614083 4.235905 5.206719 35 H 4.580984 3.791795 4.031487 5.600577 4.956738 36 H 3.415824 2.923450 5.315201 4.191107 3.782416 37 H 4.580935 4.559245 4.307639 5.533365 5.510788 38 H 3.956529 2.865151 4.874904 5.005953 4.173283 39 H 3.341087 1.079724 6.512560 3.859348 2.144684 40 H 2.146782 3.858477 8.625560 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334775 4.694797 7.032572 4.001159 5.209422 43 H 7.531523 8.246993 2.209022 8.875335 9.505989 44 H 5.390797 4.671946 8.060206 5.861186 5.188246 45 H 9.207646 9.455120 2.734136 10.574131 10.798573 46 H 7.291277 6.512859 2.653292 8.536336 7.867796 47 H 11.198421 11.070656 4.643283 12.560339 12.448119 48 H 9.705377 8.710538 4.612885 10.921114 10.029280 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764678 8.792499 0.000000 24 C 7.847623 2.534264 9.728016 0.000000 25 C 2.083977 7.644020 5.216019 8.073936 0.000000 26 C 8.889424 3.026681 11.028802 1.398222 9.189560 27 C 8.047230 3.762476 9.668243 1.398192 7.930074 28 C 9.956585 4.405714 12.120124 2.416766 10.051009 29 C 9.210033 4.942929 10.891570 2.416757 8.909667 30 C 10.106808 5.207365 12.063338 2.792941 9.928029 31 C 11.354379 6.611672 13.326117 4.220452 11.030637 32 H 4.771389 4.225302 4.816034 5.677280 5.910956 33 H 3.243598 3.768918 6.091360 4.607956 3.877969 34 H 2.645234 4.380466 5.192245 5.889944 4.125360 35 H 6.308981 4.833276 5.727511 4.808718 6.486184 36 H 5.978659 5.788413 4.315972 6.336011 6.422926 37 H 6.866796 4.696287 5.918208 5.337380 7.509299 38 H 3.743994 5.582009 5.059062 5.562384 3.225335 39 H 4.678755 7.179799 3.365265 7.308235 4.239189 40 H 4.578303 8.487904 2.155553 9.943319 5.812641 41 H 5.648296 9.350622 2.135559 9.735984 5.304320 42 H 1.077201 6.800813 4.889317 8.190590 3.140515 43 H 7.491635 1.076197 9.758715 2.940265 8.427017 44 H 3.124390 8.493827 5.744397 8.685430 1.076893 45 H 9.011224 2.731430 11.279809 2.155348 9.531980 46 H 7.442259 4.017640 8.758546 2.137561 7.219871 47 H 10.805615 5.067553 13.111056 3.397110 10.958462 48 H 9.558715 5.880365 11.035987 3.397147 9.038712 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405627 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447351 2.448490 1.427512 32 H 6.801539 6.110300 8.060305 7.484092 8.363948 33 H 5.678158 4.915939 6.773052 6.146071 6.979664 34 H 6.899061 6.377794 8.126443 7.687714 8.479558 35 H 6.150568 4.565787 7.074594 5.743920 6.905400 36 H 7.639307 6.260920 8.677006 7.486592 8.615085 37 H 6.509482 5.482782 7.585321 6.720946 7.682296 38 H 6.873437 5.226570 7.725635 6.299075 7.480092 39 H 8.690672 6.897204 9.565424 7.963944 9.247118 40 H 11.112745 10.182973 12.338476 11.505063 12.523697 41 H 11.112530 9.370697 12.031885 10.437416 11.729568 42 H 9.166601 8.548501 10.314478 9.767797 10.593107 43 H 2.920534 4.305730 4.253361 5.305668 5.289059 44 H 9.803776 8.399698 10.562420 9.268733 10.321051 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294403 3.328530 0.000000 34 H 9.846605 2.571643 1.773963 0.000000 35 H 8.141017 3.051660 4.215742 4.674942 0.000000 36 H 9.883101 2.508918 4.709120 4.522774 1.771593 37 H 8.980809 2.482549 4.885740 4.825135 1.768737 38 H 8.647565 4.021465 2.527257 3.475708 3.438399 39 H 10.390664 4.256076 4.486581 4.652265 3.442167 40 H 13.875070 4.513952 6.118343 4.702636 6.487334 41 H 12.865160 5.744469 6.555642 6.209525 5.500874 42 H 11.887759 4.687318 3.638428 2.544112 6.700412 43 H 6.623416 5.160314 4.587265 5.141613 5.891197 44 H 11.334330 6.845353 4.764005 5.173197 7.096413 45 H 4.572043 6.840000 5.867633 6.891209 6.631507 46 H 4.589354 5.530709 4.446475 5.899115 3.688285 47 H 2.664815 8.941150 7.651619 8.952892 8.098456 48 H 2.666824 8.004650 6.646279 8.236550 5.947215 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920991 4.783618 0.000000 39 H 3.023000 4.583685 2.405777 0.000000 40 H 5.021547 6.209507 5.975433 4.938088 0.000000 41 H 4.422086 6.188658 4.731785 2.497905 4.283760 42 H 6.214817 6.991703 4.554511 5.339795 4.212610 43 H 6.831466 5.670332 6.556969 8.231809 9.323956 44 H 7.098657 8.263755 3.744277 4.600382 6.581935 45 H 7.972275 6.748389 7.384674 9.197671 11.157193 46 H 5.406889 4.841087 4.341296 5.882796 9.420556 47 H 9.670469 8.509686 8.744819 10.619202 13.242990 48 H 7.709300 7.107795 6.403184 7.938070 11.838625 41 42 43 44 45 41 H 0.000000 42 H 6.130554 0.000000 43 H 10.389271 7.447201 0.000000 44 H 5.505681 4.152652 9.280212 0.000000 45 H 11.556818 9.167485 2.264028 10.224247 0.000000 46 H 8.351926 8.004922 4.767157 7.662159 4.279378 47 H 13.080880 11.118348 4.706565 11.477731 2.452032 48 H 10.373780 10.204306 6.322569 9.286006 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478636 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890139 0.0625089 0.0605447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7343830935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6945471377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 806. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3651 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 806. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2803 2620. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000003134 -0.000001782 2 9 0.000000119 -0.000003705 -0.000001481 3 9 0.000000274 -0.000000420 -0.000001992 4 8 -0.000000080 0.000001443 0.000000455 5 7 -0.000000932 -0.000002062 0.000003120 6 7 0.000000120 0.000000280 -0.000000968 7 7 -0.000000898 0.000000042 0.000003943 8 7 -0.000001100 -0.000002159 0.000004883 9 7 -0.000000304 0.000005415 0.000002244 10 6 0.000000065 -0.000000409 -0.000000146 11 6 0.000000509 -0.000000709 -0.000002114 12 6 -0.000000519 -0.000002094 0.000001086 13 6 0.000000010 -0.000000477 -0.000000554 14 6 0.000000926 0.000001109 -0.000003386 15 6 0.000000690 -0.000001228 -0.000002131 16 6 0.000000439 -0.000001971 -0.000001455 17 6 0.000000231 0.000001323 -0.000000520 18 6 0.000000250 -0.000000374 -0.000000933 19 6 0.000000005 -0.000002125 -0.000001905 20 6 0.000000356 0.000001328 -0.000001016 21 6 -0.000001029 -0.000003341 0.000002828 22 6 0.000000073 -0.000002815 -0.000001371 23 6 0.000000603 -0.000000407 -0.000001128 24 6 -0.000000039 0.000000719 -0.000000342 25 6 -0.000001611 -0.000000851 0.000004507 26 6 0.000000079 0.000000122 -0.000000165 27 6 0.000000072 0.000002562 0.000000373 28 6 -0.000000137 0.000001272 0.000000561 29 6 0.000000050 0.000003832 0.000000899 30 6 -0.000000117 0.000003133 0.000001071 31 6 0.000000283 0.000004749 0.000001537 32 1 0.000000574 -0.000001993 -0.000002765 33 1 -0.000000514 -0.000001679 0.000001654 34 1 -0.000000345 -0.000003343 0.000000549 35 1 0.000000862 0.000002308 -0.000002746 36 1 0.000001018 0.000001343 -0.000003710 37 1 0.000001267 0.000000742 -0.000004758 38 1 -0.000000229 0.000001497 0.000001794 39 1 0.000000231 0.000002608 -0.000000117 40 1 0.000000399 -0.000003439 -0.000002117 41 1 0.000000365 0.000002639 -0.000000793 42 1 -0.000000964 -0.000004621 0.000002496 43 1 0.000000080 -0.000003470 -0.000001163 44 1 -0.000001542 0.000000423 0.000005989 45 1 0.000000047 -0.000001350 -0.000000477 46 1 0.000000199 0.000003119 0.000000153 47 1 -0.000000068 0.000000823 0.000000622 48 1 0.000000057 0.000005345 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005989 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000073 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.14D-11 DEPred=-4.67D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.57518710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49858 0.50142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29819 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 -0.00000 0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 0.00000 2.49559 R13 2.49261 0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 -0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 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-0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 -0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 -0.00000 -0.00000 -0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 -0.00000 -0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D86 -3.13535 -0.00000 -0.00001 0.00000 -0.00001 -3.13536 D87 3.13943 -0.00000 0.00000 -0.00000 0.00000 3.13943 D88 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 D89 -3.03071 -0.00000 -0.00005 0.00000 -0.00005 -3.03076 D90 0.11127 -0.00000 -0.00005 0.00000 -0.00005 0.11123 D91 0.11738 -0.00000 -0.00005 0.00000 -0.00005 0.11733 D92 -3.02382 -0.00000 -0.00005 0.00000 -0.00005 -3.02387 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 0.00000 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-0.00000 0.00000 -0.00000 -3.14007 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D119 3.13695 0.00000 0.00000 -0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 -0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.711366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597330 2.605477 2 9 0 -3.552193 -0.914077 1.745987 3 9 0 -6.931272 -0.946163 -1.482586 4 8 0 -0.781811 0.289165 -1.229429 5 7 0 -2.155323 1.985559 0.792026 6 7 0 1.555545 -1.055265 0.244782 7 7 0 -1.943811 2.720314 -0.320349 8 7 0 -3.759605 3.467979 0.783465 9 7 0 8.629794 0.828584 -1.738316 10 6 0 -1.498919 -0.196725 -0.124171 11 6 0 -0.868846 -1.561535 0.269909 12 6 0 -1.356860 0.807935 1.038785 13 6 0 -2.968061 -0.400398 -0.484618 14 6 0 -0.773309 -2.487956 -0.938976 15 6 0 0.484338 -1.383575 0.891254 16 6 0 -3.928508 -0.752145 0.455810 17 6 0 -3.410411 -0.241553 -1.794936 18 6 0 2.646539 -0.947037 1.074619 19 6 0 -5.262377 -0.941250 0.156315 20 6 0 -4.740099 -0.422366 -2.148878 21 6 0 -3.247929 2.435173 1.424823 22 6 0 2.385732 -1.203369 2.393210 23 6 0 -5.644073 -0.769088 -1.162303 24 6 0 3.940030 -0.573322 0.493291 25 6 0 -2.930774 3.596649 -0.276161 26 6 0 5.115888 -0.571107 1.249847 27 6 0 4.002986 -0.207972 -0.854854 28 6 0 6.321954 -0.210276 0.681421 29 6 0 5.204961 0.153688 -1.433396 30 6 0 6.373604 0.155442 -0.667374 31 6 0 7.618517 0.527045 -1.258891 32 1 0 -1.530340 -1.997880 1.019781 33 1 0 -0.309783 1.097453 1.110584 34 1 0 -1.677497 0.381433 1.984434 35 1 0 -0.088054 -2.064649 -1.668709 36 1 0 -1.750479 -2.615729 -1.401885 37 1 0 -0.402017 -3.464961 -0.634792 38 1 0 -1.000097 1.231857 -1.316845 39 1 0 -2.680049 0.024162 -2.544450 40 1 0 -5.973703 -1.208748 0.922032 41 1 0 -5.077582 -0.298352 -3.166825 42 1 0 -3.619610 1.987754 2.331482 43 1 0 3.059520 -1.180711 3.232076 44 1 0 -3.047991 4.353595 -1.033122 45 1 0 5.093744 -0.861481 2.290911 46 1 0 3.092474 -0.211819 -1.435473 47 1 0 7.227144 -0.212525 1.271149 48 1 0 5.247028 0.436396 -2.475351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710922 4.673638 0.000000 4 O 4.534377 4.239801 6.277420 0.000000 5 N 4.946632 3.356960 6.048020 2.974991 0.000000 6 N 2.557928 5.325649 8.661511 3.073113 4.828730 7 N 5.862492 4.479447 6.298303 2.843792 1.349808 8 N 7.011578 4.491312 5.888898 4.798318 2.184344 9 N 9.333277 12.789763 15.664032 9.440776 11.138222 10 C 3.794069 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550789 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952958 4.172327 6.371275 2.792281 4.991860 15 C 1.745330 4.152660 7.798572 2.983034 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636983 18 C 2.535219 6.235070 9.913312 4.311660 5.633636 19 C 6.509653 2.335064 2.339067 4.848679 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596530 21 C 5.788288 3.378343 5.783899 4.210955 1.340288 22 C 1.712068 5.980095 10.094281 5.038303 5.775312 23 C 7.453292 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603865 11.055692 5.099748 6.617435 25 C 6.978957 4.982157 6.172243 4.057858 2.082776 26 C 4.700954 8.689040 12.358840 6.455210 7.721183 27 C 4.959417 8.021452 10.977112 4.825115 6.741555 28 C 6.071266 9.956276 13.448884 7.373213 8.757749 29 C 6.274978 9.377438 12.186068 5.991777 7.904558 30 C 6.752637 10.270814 13.375270 7.178701 8.844307 31 C 8.176438 11.657225 14.625894 8.403747 10.092645 32 H 2.792564 2.406220 6.044669 3.293906 4.038597 33 H 3.253358 3.868232 7.398988 2.520278 2.072735 34 H 3.180028 2.291220 6.433109 3.337617 2.055085 35 H 4.377383 4.998422 6.936519 2.492931 5.170397 36 H 4.823346 4.006356 5.443765 3.066996 5.113609 37 H 3.908462 4.700929 7.049417 3.819856 5.900684 38 H 5.137428 4.527601 6.320608 0.971575 2.519911 39 H 6.387578 4.477586 4.487982 2.324396 3.905700 40 H 6.925844 2.574771 2.601552 5.816208 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424790 42 H 5.645769 2.961076 5.841412 4.859876 2.124633 43 H 2.445003 6.781910 11.049840 6.068062 6.570669 44 H 7.934116 5.977127 6.585540 4.657650 3.120195 45 H 4.433387 8.663253 12.603471 6.945425 7.931033 46 H 4.880079 7.400436 10.050720 3.911971 6.109795 47 H 6.772713 10.812574 14.442370 8.405233 9.648411 48 H 7.094057 9.852399 12.296668 6.157994 8.238353 6 7 8 9 10 6 N 0.000000 7 N 5.178790 0.000000 8 N 7.000053 2.252669 0.000000 9 N 7.584627 10.834684 12.915997 0.000000 10 C 3.194208 2.957284 4.400518 10.307645 0.000000 11 C 2.476814 4.454007 5.823765 9.998489 1.554026 12 C 3.547402 2.418461 3.593634 10.365615 1.543370 13 C 4.628595 3.288604 4.147158 11.729979 1.526363 14 C 2.979504 5.373904 6.881709 10.002836 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496476 4.074239 4.236194 12.846161 2.558862 17 C 5.429852 3.619113 4.531084 12.087801 2.539147 18 C 1.374995 6.038767 7.785616 6.845785 4.380055 19 C 6.819449 4.964589 4.700313 14.132033 3.846636 20 C 6.765006 4.586849 4.969385 13.434563 3.828263 21 C 6.053843 2.197193 1.319030 12.396244 3.519276 22 C 2.308005 6.442331 7.885298 7.758006 4.737198 23 C 7.341409 5.155265 5.028914 14.374548 4.311337 24 C 2.445362 6.791880 8.700614 5.379526 5.486825 25 C 6.483729 1.320611 1.351415 11.976929 4.057461 26 C 3.731033 7.945962 9.762484 4.820352 6.766370 27 C 2.813730 6.650184 8.743828 4.823101 5.550224 28 C 4.860383 8.826934 10.732092 3.501497 7.862265 29 C 4.194769 7.676677 9.811342 3.503989 6.839507 30 C 5.050894 8.710819 10.759170 2.586587 7.899095 31 C 6.443941 9.855425 11.928201 1.159075 9.216240 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977122 2.711327 4.198532 9.386402 2.147920 34 H 3.942468 3.294437 3.912066 10.968093 2.193712 35 H 2.716932 5.306390 7.078377 9.185669 2.804510 36 H 4.009532 5.447976 6.769331 10.941962 2.747256 37 H 3.226815 6.382291 7.832657 10.061108 3.485010 38 H 3.768410 2.024624 4.126309 9.647542 1.926691 39 H 5.185098 3.571821 4.909209 11.367036 2.702149 40 H 7.561204 5.763772 5.176215 14.983000 4.705574 41 H 7.497357 5.199548 5.614901 13.827610 4.698394 42 H 6.355825 3.221359 2.146397 12.959739 3.911459 43 H 3.346880 7.271247 8.608511 7.731107 5.745606 44 H 7.216741 2.096394 2.142592 12.218579 4.891955 45 H 4.091827 8.317158 9.969875 5.620911 7.052498 46 H 2.428334 5.933385 8.087990 5.642346 4.775000 47 H 5.825005 9.759141 11.597094 3.479686 8.836931 48 H 4.821952 7.846558 10.046383 3.484270 7.171937 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062886 0.000000 15 C 1.499615 2.866094 3.844311 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861832 4.479010 17 C 3.530650 3.653556 1.392063 3.568375 4.867125 18 C 3.658291 4.371317 5.852672 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872750 5.810381 20 C 4.704768 4.808445 2.431123 4.633136 6.120545 21 C 4.792445 2.524494 3.429979 5.995705 5.366317 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169983 6.492467 24 C 4.914443 5.501134 6.979107 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489714 6.150486 26 C 6.144775 6.621388 8.269689 6.568706 4.715925 27 C 5.179959 5.774590 6.983524 5.293241 4.100222 28 C 7.328223 7.754267 9.364838 7.626026 5.958055 29 C 6.537152 7.042529 8.246544 6.554574 5.481920 30 C 7.501972 7.943349 9.359971 7.624938 6.283418 31 C 8.873259 9.269068 10.655294 8.922742 7.692211 32 H 1.090999 2.811237 2.623396 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155804 2.614237 34 H 2.714523 1.085801 2.893619 4.194910 2.997304 35 H 2.149651 4.146340 3.530757 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999835 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730916 39 H 3.703446 3.899321 2.122760 3.538918 4.878436 40 H 5.158420 5.039432 3.415549 5.669552 6.460481 41 H 5.578552 5.723181 3.413902 5.318313 6.969984 42 H 4.941076 2.860607 3.749427 6.231316 5.502954 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786199 7.210399 7.006832 45 H 6.334588 6.779754 8.538669 6.892017 4.845435 46 H 4.519083 5.192150 6.137570 4.513489 3.686332 47 H 8.268456 8.647570 10.346991 8.606363 6.854277 48 H 6.995147 7.489895 8.494170 6.867076 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606977 6.739339 0.000000 19 C 1.380096 2.779701 7.962052 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400173 4.190240 6.804905 4.131265 4.812841 22 C 6.620177 7.215326 1.368360 7.972827 8.486341 23 C 2.358334 2.380707 8.588931 1.383506 1.382286 24 C 7.870659 7.705520 1.466535 9.215922 9.074607 25 C 4.521423 4.155541 7.319570 5.120150 4.788863 26 C 9.080990 9.059641 2.503940 10.442280 10.426598 27 C 8.057454 7.472840 2.471646 9.349178 8.840928 28 C 10.267254 10.042523 3.769098 11.619243 11.420359 29 C 9.370693 8.632008 3.747967 10.643836 9.987391 30 C 10.402825 9.856771 4.259227 11.716537 11.226892 31 C 11.743523 11.068665 5.686718 13.041325 12.426941 32 H 2.760639 3.813395 4.307388 3.973681 4.777572 33 H 4.116421 4.455208 3.594589 5.440141 5.706281 34 H 2.947667 4.204134 4.614096 4.235903 5.206716 35 H 4.580975 3.791790 4.031488 5.600568 4.956731 36 H 3.415814 2.923452 5.315201 4.191097 3.782415 37 H 4.580931 4.559246 4.307635 5.533360 5.510789 38 H 3.956534 2.865157 4.874898 5.005959 4.173290 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625563 1.078824 3.401567 41 H 3.827504 2.159807 8.835875 3.389798 1.079580 42 H 3.334758 4.694774 7.032590 4.001137 5.209395 43 H 7.531524 8.246991 2.209022 8.875337 9.505988 44 H 5.390808 4.671948 8.060207 5.861199 5.188251 45 H 9.207638 9.455110 2.734136 10.574125 10.798566 46 H 7.291302 6.512880 2.653293 8.536357 7.867813 47 H 11.198417 11.070651 4.643283 12.560336 12.448114 48 H 9.705400 8.710558 4.612886 10.921134 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776053 0.000000 23 C 4.764664 8.792499 0.000000 24 C 7.847646 2.534264 9.728019 0.000000 25 C 2.083977 7.644014 5.216023 8.073950 0.000000 26 C 8.889419 3.026679 11.028800 1.398222 9.189541 27 C 8.047292 3.762479 9.668254 1.398191 7.930136 28 C 9.956591 4.405713 12.120124 2.416766 10.051001 29 C 9.210099 4.942931 10.891581 2.416757 8.909734 30 C 10.106846 5.207367 12.063344 2.792941 9.928061 31 C 11.354423 6.611673 13.326125 4.220453 11.030674 32 H 4.771386 4.225301 4.816038 5.677280 5.910959 33 H 3.243600 3.768914 6.091358 4.607976 3.877968 34 H 2.645235 4.380471 5.192242 5.889964 4.125361 35 H 6.308974 4.833280 5.727502 4.808717 6.486181 36 H 5.978649 5.788414 4.315965 6.336009 6.422926 37 H 6.866791 4.696290 5.918206 5.337370 7.509299 38 H 3.743990 5.581995 5.059069 5.562384 3.225334 39 H 4.678738 7.179795 3.365265 7.308236 4.239182 40 H 4.578297 8.487906 2.155553 9.943324 5.812651 41 H 5.648276 9.350621 2.135559 9.735985 5.304315 42 H 1.077201 6.800823 4.889291 8.190617 3.140515 43 H 7.491641 1.076197 9.758716 2.940266 8.427011 44 H 3.124390 8.493818 5.744407 8.685441 1.076893 45 H 9.011190 2.731425 11.279803 2.155349 9.531929 46 H 7.442349 4.017645 8.758563 2.137561 7.219969 47 H 10.805604 5.067551 13.111052 3.397110 10.958434 48 H 9.558805 5.880368 11.036003 3.397147 9.038810 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110297 8.060307 7.484090 8.363947 33 H 5.678150 4.916000 6.773055 6.146131 6.979697 34 H 6.899061 6.377841 8.126450 7.687760 8.479586 35 H 6.150581 4.565766 7.074603 5.743901 6.905396 36 H 7.639317 6.260903 8.677013 7.486575 8.615081 37 H 6.509496 5.482742 7.585327 6.720907 7.682280 38 H 6.873417 5.226604 7.725623 6.299109 7.480103 39 H 8.690666 6.897216 9.565421 7.963957 9.247123 40 H 11.112744 10.182986 12.338478 11.505077 12.523706 41 H 11.112526 9.370705 12.031883 10.437424 11.729572 42 H 9.166604 8.548562 10.314491 9.767863 10.593149 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803753 8.399759 10.562408 9.268800 10.321081 45 H 1.081027 3.393032 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294439 3.328527 0.000000 34 H 9.846637 2.571642 1.773962 0.000000 35 H 8.141011 3.051660 4.215747 4.674944 0.000000 36 H 9.883095 2.508917 4.709121 4.522771 1.771593 37 H 8.980790 2.482550 4.885742 4.825137 1.768737 38 H 8.647580 4.021465 2.527253 3.475706 3.438398 39 H 10.390671 4.256082 4.486579 4.652263 3.442165 40 H 13.875081 4.513952 6.118342 4.702633 6.487324 41 H 12.865164 5.744476 6.555640 6.209522 5.500869 42 H 11.887807 4.687311 3.638431 2.544113 6.700402 43 H 6.623419 5.160312 4.587260 5.141618 5.891201 44 H 11.334366 6.845357 4.764003 5.173197 7.096412 45 H 4.572043 6.840005 5.867597 6.891188 6.631533 46 H 4.589354 5.530705 4.446566 5.899181 3.688243 47 H 2.664816 8.941153 7.651607 8.952888 8.098472 48 H 2.666825 8.004646 6.646357 8.236610 5.947183 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920997 4.783618 0.000000 39 H 3.023008 4.583689 2.405781 0.000000 40 H 5.021534 6.209500 5.975439 4.938088 0.000000 41 H 4.422089 6.188661 4.731792 2.497905 4.283760 42 H 6.214799 6.991694 4.554505 5.339773 4.212591 43 H 6.831468 5.670336 6.556954 8.231806 9.323959 44 H 7.098662 8.263756 3.744278 4.600379 6.581951 45 H 7.972297 6.748425 7.384637 9.197660 11.157187 46 H 5.406857 4.841022 4.341360 5.882818 9.420576 47 H 9.670482 8.509704 8.744796 10.619195 13.242987 48 H 7.709273 7.107739 6.403238 7.938090 11.838645 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.389270 7.447215 0.000000 44 H 5.505683 4.152652 9.280202 0.000000 45 H 11.556811 9.167460 2.264016 10.224191 0.000000 46 H 8.351939 8.005007 4.767163 7.662258 4.279378 47 H 13.080875 11.118345 4.706561 11.477697 2.452030 48 H 10.373792 10.204392 6.322574 9.286108 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890144 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338643745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940284161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1284 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3148 2895. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003418 -0.000001963 2 9 0.000000096 -0.000003721 -0.000001557 3 9 0.000000427 -0.000000408 -0.000001903 4 8 -0.000000032 0.000001450 0.000000473 5 7 -0.000000870 -0.000001913 0.000002858 6 7 0.000000301 0.000000213 -0.000001120 7 7 -0.000000938 -0.000000320 0.000003781 8 7 -0.000001308 -0.000002488 0.000004672 9 7 -0.000000184 0.000005533 0.000002220 10 6 0.000000028 -0.000000361 -0.000000279 11 6 0.000000468 -0.000000710 -0.000002083 12 6 -0.000000472 -0.000001918 0.000001121 13 6 0.000000095 -0.000000421 -0.000000615 14 6 0.000000938 0.000001017 -0.000003409 15 6 0.000000432 -0.000001048 -0.000001808 16 6 0.000000196 -0.000002049 -0.000001327 17 6 0.000000273 0.000001300 -0.000000511 18 6 0.000000156 -0.000000571 -0.000000928 19 6 0.000000331 -0.000002094 -0.000001700 20 6 0.000000320 0.000001322 -0.000000968 21 6 -0.000001025 -0.000003181 0.000003150 22 6 0.000000142 -0.000002498 -0.000001313 23 6 0.000000344 -0.000000409 -0.000001411 24 6 0.000000075 0.000000709 -0.000000253 25 6 -0.000001406 -0.000000562 0.000004892 26 6 0.000000075 0.000000081 -0.000000120 27 6 0.000000135 0.000002642 0.000000248 28 6 -0.000000027 0.000001303 0.000000498 29 6 0.000000050 0.000003879 0.000000919 30 6 -0.000000061 0.000003204 0.000001048 31 6 -0.000000055 0.000004503 0.000001644 32 1 0.000000583 -0.000001975 -0.000002820 33 1 -0.000000538 -0.000001671 0.000001661 34 1 -0.000000371 -0.000003384 0.000000520 35 1 0.000000880 0.000002315 -0.000002761 36 1 0.000001043 0.000001342 -0.000003694 37 1 0.000001263 0.000000754 -0.000004753 38 1 -0.000000324 0.000001493 0.000001778 39 1 0.000000226 0.000002614 -0.000000103 40 1 0.000000314 -0.000003432 -0.000002161 41 1 0.000000380 0.000002626 -0.000000806 42 1 -0.000000970 -0.000004553 0.000002541 43 1 0.000000063 -0.000003445 -0.000001171 44 1 -0.000001489 0.000000363 0.000005946 45 1 0.000000035 -0.000001393 -0.000000519 46 1 0.000000189 0.000003123 0.000000178 47 1 -0.000000097 0.000000801 0.000000598 48 1 0.000000055 0.000005353 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000018 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -2.64D-11 DEPred=-3.71D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.32819865D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. 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 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365 R6 1.83601 -0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 -0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 0.00000 -0.00000 -0.00000 2.58583 R33 2.77135 0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 0.00000 0.00000 0.00000 0.00000 1.78906 A8 1.79045 0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 -0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93655 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 -0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 -0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 0.00000 0.00000 0.00000 0.00000 2.16024 A42 2.12898 -0.00000 0.00000 -0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 -0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14044 -0.00000 0.00000 -0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 -0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A61 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A65 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 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D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.299521D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597335 2.605477 2 9 0 -3.552192 -0.914073 1.745988 3 9 0 -6.931274 -0.946163 -1.482581 4 8 0 -0.781811 0.289161 -1.229432 5 7 0 -2.155320 1.985559 0.792022 6 7 0 1.555544 -1.055266 0.244782 7 7 0 -1.943808 2.720312 -0.320354 8 7 0 -3.759599 3.467982 0.783463 9 7 0 8.629791 0.828593 -1.738312 10 6 0 -1.498918 -0.196726 -0.124173 11 6 0 -0.868846 -1.561536 0.269909 12 6 0 -1.356858 0.807935 1.038782 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487959 -0.938975 15 6 0 0.484338 -1.383578 0.891253 16 6 0 -3.928508 -0.752143 0.455811 17 6 0 -3.410412 -0.241556 -1.794936 18 6 0 2.646538 -0.947039 1.074619 19 6 0 -5.262377 -0.941248 0.156319 20 6 0 -4.740101 -0.422369 -2.148876 21 6 0 -3.247923 2.435176 1.424821 22 6 0 2.385731 -1.203373 2.393210 23 6 0 -5.644075 -0.769088 -1.162300 24 6 0 3.940029 -0.573322 0.493292 25 6 0 -2.930770 3.596649 -0.276165 26 6 0 5.115888 -0.571113 1.249847 27 6 0 4.002984 -0.207964 -0.854851 28 6 0 6.321954 -0.210279 0.681422 29 6 0 5.204958 0.153697 -1.433392 30 6 0 6.373602 0.155447 -0.667371 31 6 0 7.618515 0.527052 -1.258888 32 1 0 -1.530341 -1.997881 1.019781 33 1 0 -0.309779 1.097452 1.110579 34 1 0 -1.677494 0.381434 1.984432 35 1 0 -0.088054 -2.064653 -1.668708 36 1 0 -1.750480 -2.615731 -1.401885 37 1 0 -0.402019 -3.464964 -0.634791 38 1 0 -1.000097 1.231853 -1.316849 39 1 0 -2.680051 0.024157 -2.544451 40 1 0 -5.973703 -1.208743 0.922036 41 1 0 -5.077585 -0.298356 -3.166824 42 1 0 -3.619603 1.987758 2.331481 43 1 0 3.059519 -1.180715 3.232076 44 1 0 -3.047987 4.353594 -1.033127 45 1 0 5.093745 -0.861493 2.290909 46 1 0 3.092471 -0.211808 -1.435469 47 1 0 7.227144 -0.212532 1.271149 48 1 0 5.247024 0.436411 -2.475346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423800 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534380 4.239801 6.277420 0.000000 5 N 4.946635 3.356959 6.048021 2.974991 0.000000 6 N 2.557928 5.325648 8.661511 3.073113 4.828727 7 N 5.862495 4.479445 6.298303 2.843793 1.349808 8 N 7.011580 4.491312 5.888901 4.798319 2.184344 9 N 9.333277 12.789760 15.664033 9.440774 11.138213 10 C 3.794070 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550792 2.878358 6.364609 2.396790 1.444033 13 C 4.967952 2.362345 4.123208 2.410380 2.825448 14 C 3.952957 4.172329 6.371276 2.792280 4.991860 15 C 1.745330 4.152659 7.798572 2.983035 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194445 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235068 9.913312 4.311661 5.633634 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596531 21 C 5.788290 3.378343 5.783901 4.210956 1.340288 22 C 1.712068 5.980093 10.094280 5.038305 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855807 24 C 3.974140 7.603863 11.055691 5.099748 6.617431 25 C 6.978960 4.982157 6.172245 4.057859 2.082776 26 C 4.700954 8.689038 12.358840 6.455211 7.721181 27 C 4.959417 8.021449 10.977112 4.825113 6.741546 28 C 6.071266 9.956273 13.448884 7.373214 8.757745 29 C 6.274978 9.377434 12.186068 5.991775 7.904548 30 C 6.752637 10.270811 13.375270 7.178700 8.844300 31 C 8.176438 11.657222 14.625894 8.403746 10.092637 32 H 2.792563 2.406220 6.044667 3.293906 4.038597 33 H 3.253362 3.868232 7.398988 2.520278 2.072735 34 H 3.180029 2.291220 6.433110 3.337617 2.055085 35 H 4.377382 4.998424 6.936521 2.492931 5.170397 36 H 4.823345 4.006358 5.443767 3.066995 5.113609 37 H 3.908460 4.700930 7.049417 3.819856 5.900684 38 H 5.137432 4.527600 6.320608 0.971575 2.519911 39 H 6.387579 4.477586 4.487982 2.324396 3.905701 40 H 6.925842 2.574770 2.601552 5.816207 4.980012 41 H 8.292878 5.180893 2.586985 4.748930 5.424792 42 H 5.645769 2.961077 5.841415 4.859877 2.124632 43 H 2.445003 6.781908 11.049839 6.068065 6.570670 44 H 7.934119 5.977126 6.585541 4.657651 3.120195 45 H 4.433387 8.663251 12.603471 6.945428 7.931034 46 H 4.880079 7.400432 10.050720 3.911967 6.109783 47 H 6.772713 10.812572 14.442370 8.405235 9.648409 48 H 7.094057 9.852395 12.296668 6.157990 8.238341 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000050 2.252669 0.000000 9 N 7.584627 10.834677 12.915986 0.000000 10 C 3.194207 2.957284 4.400519 10.307642 0.000000 11 C 2.476814 4.454007 5.823765 9.998490 1.554026 12 C 3.547399 2.418461 3.593634 10.365608 1.543370 13 C 4.628594 3.288604 4.147160 11.729977 1.526363 14 C 2.979505 5.373904 6.881710 10.002839 2.537746 15 C 1.293521 4.919939 6.446724 8.840630 2.524482 16 C 5.496476 4.074238 4.236195 12.846159 2.558862 17 C 5.429852 3.619114 4.531087 12.087801 2.539147 18 C 1.374995 6.038766 7.785613 6.845785 4.380055 19 C 6.819449 4.964589 4.700315 14.132032 3.846636 20 C 6.765006 4.586850 4.969389 13.434563 3.828263 21 C 6.053840 2.197193 1.319030 12.396234 3.519277 22 C 2.308005 6.442332 7.885298 7.758006 4.737199 23 C 7.341409 5.155265 5.028917 14.374548 4.311337 24 C 2.445362 6.791877 8.700609 5.379526 5.486824 25 C 6.483727 1.320611 1.351415 11.976919 4.057462 26 C 3.731033 7.945963 9.762482 4.820352 6.766370 27 C 2.813730 6.650175 8.743818 4.823101 5.550221 28 C 4.860383 8.826933 10.732088 3.501497 7.862265 29 C 4.194769 7.676668 9.811331 3.503990 6.839504 30 C 5.050894 8.710813 10.759162 2.586587 7.899093 31 C 6.443941 9.855418 11.928191 1.159075 9.216237 32 H 3.318408 4.922221 5.907714 10.900657 2.133958 33 H 2.977118 2.711327 4.198532 9.386394 2.147920 34 H 3.942464 3.294437 3.912066 10.968085 2.193712 35 H 2.716932 5.306390 7.078378 9.185671 2.804510 36 H 4.009533 5.447976 6.769333 10.941965 2.747256 37 H 3.226817 6.382290 7.832658 10.061113 3.485010 38 H 3.768409 2.024624 4.126310 9.647539 1.926691 39 H 5.185098 3.571822 4.909213 11.367037 2.702149 40 H 7.561203 5.763771 5.176216 14.982998 4.705574 41 H 7.497357 5.199549 5.614905 13.827611 4.698394 42 H 6.355821 3.221359 2.146397 12.959728 3.911459 43 H 3.346880 7.271249 8.608511 7.731107 5.745606 44 H 7.216739 2.096394 2.142592 12.218569 4.891956 45 H 4.091827 8.317162 9.969876 5.620911 7.052499 46 H 2.428335 5.933373 8.087977 5.642346 4.774995 47 H 5.825005 9.759141 11.597092 3.479686 8.836931 48 H 4.821952 7.846545 10.046368 3.484270 7.171933 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062887 0.000000 15 C 1.499615 2.866093 3.844310 2.480136 0.000000 16 C 3.170364 3.063835 1.389456 3.861833 4.479010 17 C 3.530650 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371315 5.852671 4.257271 2.213436 19 C 4.438556 4.369378 2.442786 4.872751 5.810380 20 C 4.704767 4.808445 2.431123 4.633136 6.120545 21 C 4.792446 2.524494 3.429980 5.995706 5.366316 22 C 3.902430 4.459462 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169984 6.492466 24 C 4.914443 5.501130 6.979106 5.285148 3.571651 25 C 5.581810 3.461678 4.002654 6.489715 6.150486 26 C 6.144775 6.621386 8.269689 6.568706 4.715925 27 C 5.179959 5.774582 6.983522 5.293245 4.100222 28 C 7.328223 7.754264 9.364837 7.626027 5.958055 29 C 6.537153 7.042521 8.246542 6.554578 5.481920 30 C 7.501972 7.943343 9.359970 7.624940 6.283418 31 C 8.873259 9.269061 10.655293 8.922745 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155803 2.614236 34 H 2.714523 1.085801 2.893620 4.194910 2.997302 35 H 2.149651 4.146339 3.530758 1.086864 2.710148 36 H 2.164139 4.222947 2.689159 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419914 2.688818 3.745827 3.730917 39 H 3.703446 3.899322 2.122760 3.538918 4.878436 40 H 5.158420 5.039432 3.415549 5.669554 6.460480 41 H 5.578552 5.723182 3.413903 5.318313 6.969984 42 H 4.941076 2.860607 3.749429 6.231317 5.502953 43 H 4.934725 5.316921 7.124214 5.813530 3.485995 44 H 6.437028 4.441220 4.786199 7.210400 7.006833 45 H 6.334587 6.779755 8.538670 6.892015 4.845435 46 H 4.519084 5.192140 6.137568 4.513495 3.686332 47 H 8.268456 8.647568 10.346992 8.606363 6.854277 48 H 6.995148 7.489885 8.494168 6.867081 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739339 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076424 2.419903 0.000000 21 C 3.400174 4.190243 6.804902 4.131266 4.812844 22 C 6.620176 7.215326 1.368360 7.972826 8.486341 23 C 2.358334 2.380707 8.588930 1.383505 1.382286 24 C 7.870658 7.705520 1.466535 9.215921 9.074607 25 C 4.521423 4.155543 7.319568 5.120150 4.788865 26 C 9.080989 9.059642 2.503940 10.442279 10.426599 27 C 8.057452 7.472840 2.471646 9.349176 8.840928 28 C 10.267253 10.042523 3.769098 11.619242 11.420360 29 C 9.370691 8.632007 3.747967 10.643834 9.987391 30 C 10.402823 9.856772 4.259227 11.716536 11.226893 31 C 11.743521 11.068665 5.686718 13.041323 12.426942 32 H 2.760639 3.813394 4.307388 3.973680 4.777571 33 H 4.116421 4.455208 3.594586 5.440141 5.706281 34 H 2.947668 4.204134 4.614092 4.235903 5.206716 35 H 4.580977 3.791791 4.031489 5.600570 4.956733 36 H 3.415816 2.923452 5.315202 4.191099 3.782415 37 H 4.580932 4.559246 4.307636 5.533361 5.510789 38 H 3.956534 2.865156 4.874899 5.005959 4.173290 39 H 3.341087 1.079724 6.512560 3.859349 2.144684 40 H 2.146781 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334760 4.694776 7.032585 4.001140 5.209398 43 H 7.531523 8.246992 2.209022 8.875336 9.505988 44 H 5.390808 4.671950 8.060206 5.861199 5.188253 45 H 9.207637 9.455112 2.734136 10.574124 10.798567 46 H 7.291300 6.512879 2.653293 8.536355 7.867812 47 H 11.198417 11.070652 4.643283 12.560335 12.448115 48 H 9.705397 8.710557 4.612886 10.921132 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776051 0.000000 23 C 4.764666 8.792498 0.000000 24 C 7.847640 2.534264 9.728019 0.000000 25 C 2.083976 7.644014 5.216024 8.073946 0.000000 26 C 8.889416 3.026679 11.028800 1.398222 9.189541 27 C 8.047282 3.762479 9.668254 1.398191 7.930127 28 C 9.956587 4.405713 12.120124 2.416766 10.050999 29 C 9.210089 4.942931 10.891581 2.416757 8.909724 30 C 10.106838 5.207366 12.063344 2.792941 9.928054 31 C 11.354414 6.611673 13.326125 4.220453 11.030666 32 H 4.771387 4.225301 4.816037 5.677280 5.910959 33 H 3.243600 3.768914 6.091359 4.607971 3.877968 34 H 2.645235 4.380469 5.192243 5.889959 4.125361 35 H 6.308974 4.833280 5.727504 4.808718 6.486182 36 H 5.978650 5.788414 4.315967 6.336010 6.422927 37 H 6.866792 4.696289 5.918206 5.337373 7.509299 38 H 3.743990 5.581998 5.059069 5.562384 3.225335 39 H 4.678741 7.179796 3.365265 7.308237 4.239184 40 H 4.578298 8.487904 2.155553 9.943322 5.812651 41 H 5.648280 9.350621 2.135559 9.735986 5.304318 42 H 1.077201 6.800821 4.889294 8.190611 3.140515 43 H 7.491640 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493819 5.744408 8.685438 1.076893 45 H 9.011191 2.731426 11.279803 2.155349 9.531933 46 H 7.442337 4.017644 8.758562 2.137561 7.219956 47 H 10.805601 5.067551 13.111053 3.397110 10.958434 48 H 9.558791 5.880368 11.036003 3.397147 9.038796 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678148 4.915990 6.773051 6.146120 6.979690 34 H 6.899057 6.377833 8.126446 7.687752 8.479580 35 H 6.150581 4.565770 7.074604 5.743904 6.905398 36 H 7.639316 6.260906 8.677013 7.486578 8.615083 37 H 6.509496 5.482749 7.585328 6.720913 7.682284 38 H 6.873419 5.226599 7.725624 6.299104 7.480101 39 H 8.690668 6.897216 9.565423 7.963957 9.247124 40 H 11.112743 10.182984 12.338476 11.505075 12.523704 41 H 11.112528 9.370706 12.031884 10.437425 11.729573 42 H 9.166600 8.548552 10.314486 9.767852 10.593140 43 H 2.920530 4.305734 4.253359 5.305672 5.289061 44 H 9.803753 8.399750 10.562406 9.268790 10.321074 45 H 1.081027 3.393032 2.126741 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294431 3.328528 0.000000 34 H 9.846629 2.571642 1.773962 0.000000 35 H 8.141014 3.051660 4.215745 4.674943 0.000000 36 H 9.883097 2.508917 4.709121 4.522772 1.771593 37 H 8.980795 2.482550 4.885741 4.825137 1.768737 38 H 8.647577 4.021465 2.527253 3.475707 3.438398 39 H 10.390671 4.256080 4.486579 4.652263 3.442165 40 H 13.875079 4.513951 6.118342 4.702633 6.487326 41 H 12.865166 5.744474 6.555641 6.209523 5.500870 42 H 11.887797 4.687312 3.638431 2.544112 6.700402 43 H 6.623418 5.160312 4.587261 5.141616 5.891201 44 H 11.334358 6.845357 4.764003 5.173197 7.096413 45 H 4.572043 6.840004 5.867599 6.891188 6.631531 46 H 4.589354 5.530705 4.446552 5.899171 3.688249 47 H 2.664816 8.941152 7.651605 8.952885 8.098472 48 H 2.666825 8.004647 6.646345 8.236601 5.947189 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920996 4.783617 0.000000 39 H 3.023007 4.583688 2.405781 0.000000 40 H 5.021537 6.209501 5.975439 4.938088 0.000000 41 H 4.422088 6.188660 4.731792 2.497905 4.283761 42 H 6.214801 6.991695 4.554505 5.339776 4.212594 43 H 6.831468 5.670335 6.556957 8.231807 9.323956 44 H 7.098662 8.263757 3.744279 4.600381 6.581950 45 H 7.972295 6.748422 7.384641 9.197662 11.157186 46 H 5.406862 4.841031 4.341352 5.882817 9.420574 47 H 9.670482 8.509704 8.744798 10.619197 13.242986 48 H 7.709278 7.107747 6.403231 7.938089 11.838643 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.389270 7.447212 0.000000 44 H 5.505686 4.152652 9.280203 0.000000 45 H 11.556813 9.167459 2.264017 10.224195 0.000000 46 H 8.351940 8.004995 4.767163 7.662245 4.279378 47 H 13.080877 11.118341 4.706561 11.477697 2.452031 48 H 10.373793 10.204379 6.322574 9.286094 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890143 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339201808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940842247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2595 2146. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 -0.000003380 -0.000001953 2 9 0.000000107 -0.000003731 -0.000001519 3 9 0.000000437 -0.000000404 -0.000001897 4 8 -0.000000031 0.000001453 0.000000470 5 7 -0.000000862 -0.000001937 0.000002776 6 7 0.000000337 0.000000203 -0.000001076 7 7 -0.000000898 -0.000000221 0.000003779 8 7 -0.000001315 -0.000002474 0.000004612 9 7 -0.000000186 0.000005504 0.000002212 10 6 0.000000039 -0.000000341 -0.000000296 11 6 0.000000504 -0.000000710 -0.000002094 12 6 -0.000000474 -0.000001923 0.000001119 13 6 0.000000119 -0.000000401 -0.000000668 14 6 0.000000947 0.000001032 -0.000003424 15 6 0.000000401 -0.000001075 -0.000001837 16 6 0.000000227 -0.000002038 -0.000001281 17 6 0.000000238 0.000001308 -0.000000541 18 6 0.000000192 -0.000000532 -0.000000924 19 6 0.000000278 -0.000002112 -0.000001718 20 6 0.000000348 0.000001327 -0.000000954 21 6 -0.000001060 -0.000003154 0.000003185 22 6 0.000000186 -0.000002514 -0.000001360 23 6 0.000000344 -0.000000407 -0.000001457 24 6 0.000000043 0.000000710 -0.000000243 25 6 -0.000001395 -0.000000646 0.000004927 26 6 0.000000008 0.000000092 -0.000000130 27 6 0.000000120 0.000002605 0.000000306 28 6 -0.000000049 0.000001296 0.000000600 29 6 -0.000000032 0.000003850 0.000000872 30 6 -0.000000104 0.000003193 0.000001048 31 6 0.000000088 0.000004573 0.000001589 32 1 0.000000565 -0.000001985 -0.000002794 33 1 -0.000000531 -0.000001676 0.000001659 34 1 -0.000000379 -0.000003394 0.000000536 35 1 0.000000872 0.000002313 -0.000002751 36 1 0.000001036 0.000001341 -0.000003698 37 1 0.000001265 0.000000744 -0.000004748 38 1 -0.000000327 0.000001489 0.000001794 39 1 0.000000214 0.000002617 -0.000000087 40 1 0.000000303 -0.000003442 -0.000002149 41 1 0.000000385 0.000002629 -0.000000783 42 1 -0.000000998 -0.000004578 0.000002584 43 1 0.000000051 -0.000003449 -0.000001184 44 1 -0.000001485 0.000000349 0.000005960 45 1 0.000000040 -0.000001374 -0.000000521 46 1 0.000000200 0.000003110 0.000000173 47 1 -0.000000071 0.000000818 0.000000607 48 1 0.000000074 0.000005342 0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.16790515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 0.00000 0.00000 3.29820 R2 3.23534 0.00000 0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 -0.00000 0.00000 -0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R8 2.72883 -0.00000 0.00000 -0.00000 -0.00000 2.72883 R9 2.53278 -0.00000 0.00000 -0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 0.00000 -0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 0.00000 0.00000 2.49559 R13 2.49261 -0.00000 0.00000 -0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 0.00000 0.00000 0.00000 0.00000 2.93668 R17 2.91655 -0.00000 0.00000 -0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 0.00000 -0.00000 -0.00000 2.88441 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 0.00000 -0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R23 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R24 2.62569 -0.00000 0.00000 -0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 -0.00000 -0.00000 2.05705 R29 2.60800 0.00000 0.00000 0.00000 0.00000 2.60800 R30 2.62260 0.00000 0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 -0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 0.00000 -0.00000 -0.00000 2.77135 R34 2.61445 0.00000 0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 0.00000 0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 0.00000 0.00000 2.61214 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R41 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R42 2.03503 -0.00000 0.00000 -0.00000 -0.00000 2.03503 R43 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R49 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 0.00000 0.00000 2.69761 A1 1.55846 -0.00000 0.00000 -0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 0.00000 0.00000 1.86692 A3 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A4 1.91158 -0.00000 0.00000 -0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 0.00000 0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 0.00000 0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 0.00000 0.00000 -0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 A12 1.92122 -0.00000 0.00000 0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A14 1.93200 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A15 1.93655 0.00000 0.00000 -0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A22 1.90307 0.00000 0.00000 -0.00000 -0.00000 1.90307 A23 1.88165 0.00000 0.00000 0.00000 0.00000 1.88165 A24 1.88737 0.00000 0.00000 0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A26 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 0.00000 0.00000 1.91230 A31 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 0.00000 0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A35 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11890 0.00000 0.00000 -0.00000 -0.00000 2.11890 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A40 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0.00000 -0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 0.00000 -0.00001 -0.00001 0.01343 D103 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 0.00000 -0.00001 -0.00001 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 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 0.000046 0.000004 NO Predicted change in Energy=-1.852950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733185 -1.597305 2.605475 2 9 0 -3.552197 -0.914109 1.745978 3 9 0 -6.931266 -0.946171 -1.482606 4 8 0 -0.781812 0.289191 -1.229413 5 7 0 -2.155343 1.985557 0.792050 6 7 0 1.555550 -1.055259 0.244777 7 7 0 -1.943820 2.720330 -0.320312 8 7 0 -3.759637 3.467964 0.783485 9 7 0 8.629814 0.828527 -1.738333 10 6 0 -1.498922 -0.196714 -0.124164 11 6 0 -0.868841 -1.561524 0.269905 12 6 0 -1.356876 0.807935 1.038803 13 6 0 -2.968062 -0.400393 -0.484618 14 6 0 -0.773302 -2.487934 -0.938988 15 6 0 0.484343 -1.383563 0.891249 16 6 0 -3.928509 -0.752161 0.455802 17 6 0 -3.410409 -0.241531 -1.794935 18 6 0 2.646543 -0.947026 1.074614 19 6 0 -5.262376 -0.941271 0.156301 20 6 0 -4.740095 -0.422347 -2.148883 21 6 0 -3.247963 2.435153 1.424836 22 6 0 2.385734 -1.203349 2.393207 23 6 0 -5.644069 -0.769091 -1.162316 24 6 0 3.940037 -0.573321 0.493285 25 6 0 -2.930792 3.596655 -0.276127 26 6 0 5.115884 -0.571046 1.249858 27 6 0 4.003008 -0.208043 -0.854879 28 6 0 6.321954 -0.210230 0.681430 29 6 0 5.204986 0.153601 -1.433423 30 6 0 6.373618 0.155414 -0.667385 31 6 0 7.618535 0.527002 -1.258905 32 1 0 -1.530332 -1.997879 1.019775 33 1 0 -0.309800 1.097458 1.110612 34 1 0 -1.677517 0.381423 1.984446 35 1 0 -0.088052 -2.064617 -1.668719 36 1 0 -1.750473 -2.615710 -1.401895 37 1 0 -0.402003 -3.464940 -0.634814 38 1 0 -1.000096 1.231884 -1.316817 39 1 0 -2.680047 0.024201 -2.544443 40 1 0 -5.973701 -1.208786 0.922011 41 1 0 -5.077577 -0.298319 -3.166829 42 1 0 -3.619654 1.987717 2.331483 43 1 0 3.059521 -1.180692 3.232073 44 1 0 -3.048004 4.353611 -1.033079 45 1 0 5.093730 -0.861358 2.290939 46 1 0 3.092504 -0.211934 -1.435511 47 1 0 7.227135 -0.212431 1.271172 48 1 0 5.247064 0.436252 -2.475393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423798 0.000000 3 F 8.710924 4.673638 0.000000 4 O 4.534364 4.239801 6.277421 0.000000 5 N 4.946616 3.356969 6.048019 2.974989 0.000000 6 N 2.557928 5.325656 8.661513 3.073117 4.828748 7 N 5.862470 4.479461 6.298316 2.843794 1.349808 8 N 7.011565 4.491323 5.888887 4.798312 2.184345 9 N 9.333278 12.789785 15.664041 9.440795 11.138276 10 C 3.794059 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130229 6.340580 2.383417 3.809135 12 C 3.550773 2.878361 6.364607 2.396790 1.444033 13 C 4.967947 2.362345 4.123208 2.410380 2.825447 14 C 3.952966 4.172316 6.371269 2.792283 4.991859 15 C 1.745331 4.152662 7.798574 2.983029 4.281210 16 C 5.202572 1.353659 3.579332 3.718341 3.279067 17 C 6.194441 3.607011 3.604234 2.740620 3.636977 18 C 2.535220 6.235078 9.913315 4.311658 5.633649 19 C 6.509653 2.335064 2.339067 4.848679 4.315571 20 C 7.344470 4.101569 2.349372 4.125495 4.596524 21 C 5.788278 3.378349 5.783882 4.210949 1.340288 22 C 1.712068 5.980099 10.094283 5.038294 5.775310 23 C 7.453292 3.585406 1.338215 4.976545 4.855805 24 C 3.974140 7.603877 11.055695 5.099753 6.617460 25 C 6.978938 4.982172 6.172248 4.057855 2.082776 26 C 4.700953 8.689042 12.358840 6.455201 7.721176 27 C 4.959420 8.021478 10.977123 4.825145 6.741628 28 C 6.071266 9.956282 13.448885 7.373211 8.757756 29 C 6.274980 9.377465 12.186080 5.991808 7.904634 30 C 6.752638 10.270832 13.375276 7.178715 8.844352 31 C 8.176440 11.657246 14.625902 8.403765 10.092695 32 H 2.792564 2.406214 6.044674 3.293906 4.038597 33 H 3.253334 3.868233 7.398987 2.520280 2.072735 34 H 3.180019 2.291221 6.433105 3.337617 2.055085 35 H 4.377391 4.998412 6.936508 2.492931 5.170396 36 H 4.823351 4.006340 5.443757 3.067002 5.113606 37 H 3.908476 4.700918 7.049413 3.819856 5.900684 38 H 5.137407 4.527606 6.320617 0.971575 2.519908 39 H 6.387573 4.477586 4.487982 2.324396 3.905690 40 H 6.925844 2.574770 2.601554 5.816208 4.980018 41 H 8.292877 5.180893 2.586984 4.748930 5.424782 42 H 5.645764 2.961074 5.841382 4.859868 2.124632 43 H 2.445002 6.781914 11.049843 6.068053 6.570667 44 H 7.934095 5.977144 6.585552 4.657648 3.120195 45 H 4.433385 8.663245 12.603466 6.945404 7.930993 46 H 4.880083 7.400471 10.050736 3.912024 6.109902 47 H 6.772712 10.812575 14.442368 8.405224 9.648399 48 H 7.094060 9.852433 12.296684 6.158039 8.238456 6 7 8 9 10 6 N 0.000000 7 N 5.178802 0.000000 8 N 7.000069 2.252669 0.000000 9 N 7.584628 10.834733 12.916064 0.000000 10 C 3.194216 2.957288 4.400514 10.307665 0.000000 11 C 2.476815 4.454010 5.823763 9.998491 1.554026 12 C 3.547421 2.418461 3.593634 10.365659 1.543369 13 C 4.628600 3.288614 4.147151 11.729995 1.526363 14 C 2.979499 5.373908 6.881703 10.002823 2.537745 15 C 1.293521 4.919938 6.446727 8.840631 2.524483 16 C 5.496481 4.074253 4.236195 12.846178 2.558862 17 C 5.429855 3.619118 4.531066 12.087812 2.539147 18 C 1.374995 6.038771 7.785630 6.845786 4.380059 19 C 6.819453 4.964604 4.700313 14.132048 3.846636 20 C 6.765008 4.586856 4.969366 13.434571 3.828263 21 C 6.053863 2.197193 1.319030 12.396309 3.519271 22 C 2.308005 6.442319 7.885300 7.758007 4.737195 23 C 7.341412 5.155276 5.028903 14.374558 4.311337 24 C 2.445362 6.791896 8.700643 5.379527 5.486834 25 C 6.483742 1.320611 1.351415 11.976986 4.057462 26 C 3.731036 7.945943 9.762479 4.820352 6.766367 27 C 2.813728 6.650255 8.743908 4.823101 5.550253 28 C 4.860385 8.826929 10.732101 3.501498 7.862268 29 C 4.194768 7.676753 9.811430 3.503990 6.839537 30 C 5.050895 8.710856 10.759222 2.586587 7.899112 31 C 6.443942 9.855469 11.928261 1.159075 9.216259 32 H 3.318407 4.922225 5.907713 10.900656 2.133958 33 H 2.977146 2.711323 4.198533 9.386454 2.147921 34 H 3.942490 3.294437 3.912067 10.968138 2.193712 35 H 2.716928 5.306392 7.078368 9.185658 2.804509 36 H 4.009529 5.447983 6.769321 10.941952 2.747256 37 H 3.226803 6.382294 7.832652 10.061080 3.485010 38 H 3.768412 2.024625 4.126304 9.647567 1.926692 39 H 5.185101 3.571820 4.909187 11.367045 2.702149 40 H 7.561207 5.763789 5.176220 14.983015 4.705573 41 H 7.497359 5.199551 5.614876 13.827616 4.698394 42 H 6.355846 3.221359 2.146397 12.959807 3.911450 43 H 3.346879 7.271233 8.608513 7.731110 5.745602 44 H 7.216752 2.096394 2.142592 12.218635 4.891957 45 H 4.091832 8.317104 9.969832 5.620911 7.052484 46 H 2.428331 5.933498 8.088104 5.642346 4.775045 47 H 5.825008 9.759114 11.597082 3.479687 8.836927 48 H 4.821950 7.846668 10.046503 3.484270 7.171977 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.514808 2.525230 0.000000 14 C 1.526036 3.887797 3.062882 0.000000 15 C 1.499615 2.866099 3.844311 2.480136 0.000000 16 C 3.170361 3.063835 1.389456 3.861822 4.479011 17 C 3.530654 3.653553 1.392063 3.568376 4.867126 18 C 3.658291 4.371331 5.852675 4.257269 2.213436 19 C 4.438554 4.369378 2.442786 4.872741 5.810383 20 C 4.704770 4.808441 2.431123 4.633135 6.120546 21 C 4.792443 2.524494 3.429968 5.995698 5.366322 22 C 3.902430 4.459462 6.131047 4.767933 2.429741 23 C 5.047971 5.070697 2.785001 5.169977 6.492468 24 C 4.914443 5.501158 6.979114 5.285141 3.571651 25 C 5.581810 3.461678 4.002655 6.489713 6.150486 26 C 6.144778 6.621386 8.269687 6.568716 4.715926 27 C 5.179958 5.774651 6.983546 5.293215 4.100221 28 C 7.328225 7.754276 9.364839 7.626031 5.958056 29 C 6.537152 7.042591 8.246566 6.554548 5.481920 30 C 7.501973 7.943387 9.359984 7.624928 6.283419 31 C 8.873261 9.269109 10.655309 8.922731 7.692212 32 H 1.090999 2.811235 2.623400 2.156385 2.110170 33 H 2.844205 1.088737 3.443061 4.155807 2.614240 34 H 2.714525 1.085801 2.893617 4.194911 2.997314 35 H 2.149651 4.146342 3.530750 1.086864 2.710149 36 H 2.164139 4.222945 2.689154 1.088794 3.430903 37 H 2.158576 4.687242 3.999833 1.088543 2.728847 38 H 3.215283 2.419911 2.688824 3.745830 3.730909 39 H 3.703451 3.899317 2.122760 3.538925 4.878437 40 H 5.158417 5.039432 3.415549 5.669540 6.460482 41 H 5.578556 5.723177 3.413903 5.318315 6.969986 42 H 4.941071 2.860606 3.749408 6.231304 5.502962 43 H 4.934724 5.316919 7.124213 5.813533 3.485995 44 H 6.437029 4.441220 4.786205 7.210400 7.006831 45 H 6.334593 6.779727 8.538658 6.892042 4.845439 46 H 4.519081 5.192239 6.137603 4.513444 3.686331 47 H 8.268459 8.647565 10.346988 8.606376 6.854279 48 H 6.995146 7.489976 8.494201 6.867038 6.109789 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606982 6.739340 0.000000 19 C 1.380096 2.779701 7.962056 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400168 4.190220 6.804924 4.131256 4.812819 22 C 6.620179 7.215324 1.368360 7.972830 8.486341 23 C 2.358334 2.380707 8.588933 1.383505 1.382286 24 C 7.870667 7.705523 1.466535 9.215929 9.074609 25 C 4.521433 4.155536 7.319577 5.120161 4.788859 26 C 9.080990 9.059637 2.503940 10.442280 10.426595 27 C 8.057475 7.472856 2.471646 9.349195 8.840940 28 C 10.267258 10.042522 3.769098 11.619246 11.420358 29 C 9.370715 8.632025 3.747967 10.643854 9.987404 30 C 10.402839 9.856780 4.259227 11.716549 11.226899 31 C 11.743539 11.068676 5.686719 13.041338 12.426949 32 H 2.760640 3.813403 4.307388 3.973683 4.777580 33 H 4.116421 4.455207 3.594604 5.440141 5.706279 34 H 2.947666 4.204130 4.614116 4.235900 5.206711 35 H 4.580965 3.791785 4.031489 5.600556 4.956724 36 H 3.415800 2.923456 5.315200 4.191083 3.782416 37 H 4.580923 4.559250 4.307630 5.533353 5.510791 38 H 3.956541 2.865163 4.874892 5.005967 4.173297 39 H 3.341087 1.079724 6.512559 3.859349 2.144684 40 H 2.146781 3.858477 8.625568 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334742 4.694747 7.032614 4.001115 5.209364 43 H 7.531526 8.246989 2.209022 8.875341 9.505987 44 H 5.390823 4.671947 8.060211 5.861216 5.188253 45 H 9.207630 9.455101 2.734137 10.574119 10.798558 46 H 7.291333 6.512906 2.653294 8.536382 7.867832 47 H 11.198416 11.070646 4.643283 12.560335 12.448109 48 H 9.705429 8.710582 4.612886 10.921158 10.029314 21 22 23 24 25 21 C 0.000000 22 C 6.776059 0.000000 23 C 4.764647 8.792500 0.000000 24 C 7.847677 2.534264 9.728023 0.000000 25 C 2.083976 7.644006 5.216027 8.073970 0.000000 26 C 8.889420 3.026677 11.028799 1.398222 9.189525 27 C 8.047370 3.762482 9.668267 1.398191 7.930212 28 C 9.956606 4.405711 12.120125 2.416767 10.051000 29 C 9.210183 4.942933 10.891596 2.416757 8.909817 30 C 10.106899 5.207368 12.063352 2.792942 9.928105 31 C 11.354483 6.611675 13.326134 4.220454 11.030727 32 H 4.771384 4.225301 4.816043 5.677279 5.910961 33 H 3.243603 3.768909 6.091357 4.608006 3.877966 34 H 2.645236 4.380479 5.192238 5.889992 4.125362 35 H 6.308966 4.833285 5.727492 4.808714 6.486177 36 H 5.978636 5.788416 4.315958 6.336005 6.422926 37 H 6.866785 4.696294 5.918202 5.337357 7.509298 38 H 3.743984 5.581978 5.059077 5.562387 3.225331 39 H 4.678716 7.179791 3.365266 7.308238 4.239169 40 H 4.578293 8.487909 2.155553 9.943331 5.812666 41 H 5.648251 9.350620 2.135559 9.735986 5.304306 42 H 1.077201 6.800838 4.889262 8.190654 3.140515 43 H 7.491648 1.076197 9.758717 2.940266 8.427002 44 H 3.124390 8.493807 5.744418 8.685457 1.076893 45 H 9.011157 2.731421 11.279797 2.155350 9.531876 46 H 7.442457 4.017649 8.758583 2.137561 7.220085 47 H 10.805599 5.067548 13.111050 3.397111 10.958410 48 H 9.558915 5.880371 11.036023 3.397147 9.038930 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381269 2.781682 0.000000 29 C 2.780837 1.382118 2.419213 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709834 3.711545 2.447352 2.448490 1.427513 32 H 6.801543 6.110294 8.060308 7.484087 8.363947 33 H 5.678147 4.916076 6.773065 6.146206 6.979742 34 H 6.899066 6.377899 8.126465 7.687820 8.479626 35 H 6.150594 4.565739 7.074611 5.743876 6.905388 36 H 7.639326 6.260881 8.677018 7.486553 8.615073 37 H 6.509508 5.482694 7.585330 6.720859 7.682256 38 H 6.873398 5.226646 7.725613 6.299154 7.480121 39 H 8.690661 6.897231 9.565419 7.963973 9.247130 40 H 11.112745 10.183003 12.338481 11.505095 12.523718 41 H 11.112523 9.370714 12.031881 10.437434 11.729576 42 H 9.166614 8.548639 10.314514 9.767946 10.593206 43 H 2.920526 4.305739 4.253356 5.305677 5.289063 44 H 9.803730 8.399834 10.562400 9.268884 10.321121 45 H 1.081027 3.393031 2.126740 3.861786 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396748 2.149838 48 H 3.861264 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760593 0.000000 33 H 8.294488 3.328523 0.000000 34 H 9.846680 2.571640 1.773962 0.000000 35 H 8.141002 3.051660 4.215753 4.674947 0.000000 36 H 9.883086 2.508916 4.709123 4.522768 1.771593 37 H 8.980764 2.482551 4.885744 4.825139 1.768737 38 H 8.647602 4.021465 2.527249 3.475704 3.438399 39 H 10.390679 4.256090 4.486577 4.652259 3.442164 40 H 13.875094 4.513951 6.118342 4.702630 6.487311 41 H 12.865170 5.744485 6.555638 6.209517 5.500864 42 H 11.887870 4.687304 3.638436 2.544113 6.700391 43 H 6.623421 5.160312 4.587254 5.141625 5.891206 44 H 11.334416 6.845361 4.764000 5.173198 7.096408 45 H 4.572043 6.840010 5.867561 6.891170 6.631560 46 H 4.589354 5.530700 4.446676 5.899261 3.688192 47 H 2.664816 8.941155 7.651600 8.952890 8.098488 48 H 2.666825 8.004642 6.646455 8.236686 5.947144 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.921005 4.783619 0.000000 39 H 3.023021 4.583697 2.405785 0.000000 40 H 5.021517 6.209489 5.975447 4.938089 0.000000 41 H 4.422094 6.188666 4.731799 2.497906 4.283761 42 H 6.214779 6.991685 4.554498 5.339747 4.212574 43 H 6.831470 5.670340 6.556936 8.231801 9.323963 44 H 7.098665 8.263757 3.744277 4.600370 6.581971 45 H 7.972320 6.748463 7.384597 9.197649 11.157181 46 H 5.406819 4.840945 4.341437 5.882843 9.420600 47 H 9.670495 8.509720 8.744773 10.619189 13.242987 48 H 7.709240 7.107671 6.403307 7.938113 11.838669 41 42 43 44 45 41 H 0.000000 42 H 6.130492 0.000000 43 H 10.389268 7.447232 0.000000 44 H 5.505680 4.152652 9.280188 0.000000 45 H 11.556804 9.167438 2.264003 10.224130 0.000000 46 H 8.351955 8.005109 4.767171 7.662375 4.279379 47 H 13.080870 11.118351 4.706555 11.477665 2.452029 48 H 10.373807 10.204498 6.322580 9.286233 4.942189 46 47 48 46 H 0.000000 47 H 4.941791 0.000000 48 H 2.478634 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890151 0.0625084 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7330815165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6932455568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3588 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1452 483. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000003568 -0.000002177 2 9 0.000000115 -0.000003742 -0.000001450 3 9 0.000000589 -0.000000394 -0.000001802 4 8 0.000000006 0.000001411 0.000000523 5 7 -0.000000754 -0.000001754 0.000002452 6 7 0.000000341 0.000000173 -0.000001375 7 7 -0.000001090 -0.000000412 0.000003673 8 7 -0.000001551 -0.000002621 0.000004546 9 7 -0.000000094 0.000005604 0.000002191 10 6 0.000000060 -0.000000363 -0.000000347 11 6 0.000000457 -0.000000654 -0.000002159 12 6 -0.000000345 -0.000001899 0.000001218 13 6 0.000000276 -0.000000320 -0.000000824 14 6 0.000000961 0.000000997 -0.000003428 15 6 0.000000185 -0.000000981 -0.000001457 16 6 -0.000000025 -0.000002104 -0.000001268 17 6 0.000000198 0.000001269 -0.000000549 18 6 0.000000136 -0.000000695 -0.000000881 19 6 0.000000436 -0.000002090 -0.000001608 20 6 0.000000295 0.000001295 -0.000000815 21 6 -0.000001106 -0.000003078 0.000003555 22 6 0.000000135 -0.000002339 -0.000001109 23 6 0.000000228 -0.000000371 -0.000001748 24 6 0.000000339 0.000000730 -0.000000178 25 6 -0.000001034 -0.000000566 0.000005092 26 6 0.000000019 0.000000047 -0.000000098 27 6 0.000000123 0.000002683 0.000000186 28 6 -0.000000004 0.000001317 0.000000486 29 6 0.000000083 0.000003911 0.000000899 30 6 0.000000082 0.000003285 0.000000988 31 6 -0.000000356 0.000004324 0.000001768 32 1 0.000000579 -0.000001963 -0.000002838 33 1 -0.000000583 -0.000001663 0.000001675 34 1 -0.000000399 -0.000003408 0.000000481 35 1 0.000000874 0.000002307 -0.000002751 36 1 0.000001065 0.000001336 -0.000003683 37 1 0.000001267 0.000000750 -0.000004748 38 1 -0.000000422 0.000001494 0.000001775 39 1 0.000000203 0.000002606 -0.000000059 40 1 0.000000246 -0.000003431 -0.000002179 41 1 0.000000408 0.000002614 -0.000000778 42 1 -0.000000993 -0.000004522 0.000002589 43 1 0.000000036 -0.000003420 -0.000001210 44 1 -0.000001477 0.000000338 0.000005921 45 1 0.000000024 -0.000001412 -0.000000580 46 1 0.000000159 0.000003121 0.000000182 47 1 -0.000000109 0.000000797 0.000000579 48 1 0.000000056 0.000005361 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000050 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 4.41D-11 DEPred=-1.85D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.97455633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75845170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00000 0.00000 -0.00000 -0.00000 3.29820 R2 3.23534 -0.00000 0.00000 0.00000 0.00000 3.23534 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.52886 -0.00000 0.00000 -0.00000 -0.00000 2.52886 R5 2.65365 -0.00000 0.00000 -0.00000 -0.00000 2.65365 R6 1.83601 0.00000 0.00000 0.00000 0.00000 1.83601 R7 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R8 2.72883 0.00000 0.00000 0.00000 0.00000 2.72883 R9 2.53278 0.00000 0.00000 0.00000 0.00000 2.53278 R10 2.44440 0.00000 0.00000 0.00000 0.00000 2.44440 R11 2.59836 0.00000 0.00000 -0.00000 -0.00000 2.59836 R12 2.49559 -0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 -0.00000 0.00000 0.00000 0.00000 2.49261 R14 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R15 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 R16 2.93668 0.00000 0.00000 -0.00000 -0.00000 2.93668 R17 2.91655 0.00000 0.00000 0.00000 0.00000 2.91655 R18 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83386 0.00000 0.00000 0.00000 0.00000 2.83386 R21 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R22 2.05741 -0.00000 0.00000 -0.00000 -0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 0.00000 0.00000 0.00000 0.00000 2.62569 R25 2.63062 -0.00000 0.00000 -0.00000 -0.00000 2.63062 R26 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R27 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R28 2.05705 -0.00000 0.00000 0.00000 0.00000 2.05705 R29 2.60800 -0.00000 0.00000 -0.00000 -0.00000 2.60800 R30 2.62260 -0.00000 0.00000 0.00000 0.00000 2.62260 R31 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R32 2.58583 0.00000 0.00000 0.00000 0.00000 2.58583 R33 2.77135 0.00000 0.00000 0.00000 0.00000 2.77135 R34 2.61445 0.00000 0.00000 0.00000 0.00000 2.61445 R35 2.03868 0.00000 0.00000 0.00000 0.00000 2.03868 R36 2.61214 -0.00000 0.00000 -0.00000 -0.00000 2.61214 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 -0.00000 2.03561 R39 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R41 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R42 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R43 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R44 2.04285 -0.00000 0.00000 -0.00000 -0.00000 2.04285 R45 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R46 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R47 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R48 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R49 2.64056 -0.00000 0.00000 0.00000 0.00000 2.64056 R50 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R51 2.69761 -0.00000 0.00000 -0.00000 -0.00000 2.69761 A1 1.55846 0.00000 0.00000 0.00000 0.00000 1.55846 A2 1.86692 -0.00000 0.00000 -0.00000 -0.00000 1.86691 A3 2.09220 -0.00000 0.00000 0.00000 0.00000 2.09220 A4 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A5 2.27005 -0.00000 0.00000 0.00000 0.00000 2.27005 A6 1.95566 -0.00000 0.00000 -0.00000 -0.00000 1.95566 A7 1.78906 -0.00000 0.00000 -0.00000 -0.00000 1.78906 A8 1.79045 -0.00000 0.00000 0.00000 0.00000 1.79045 A9 1.87175 0.00000 0.00000 0.00000 0.00000 1.87175 A10 1.89741 -0.00000 0.00000 -0.00000 -0.00000 1.89741 A11 1.93032 -0.00000 0.00000 -0.00000 -0.00000 1.93032 A12 1.92122 0.00000 0.00000 -0.00000 -0.00000 1.92121 A13 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A14 1.93199 0.00000 0.00000 0.00000 0.00000 1.93200 A15 1.93655 -0.00000 0.00000 0.00000 0.00000 1.93656 A16 1.94626 0.00000 0.00000 0.00000 0.00000 1.94626 A17 1.85430 0.00000 0.00000 -0.00000 -0.00000 1.85430 A18 1.92173 -0.00000 0.00000 -0.00000 -0.00000 1.92173 A19 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A20 1.88577 -0.00000 0.00000 0.00000 0.00000 1.88577 A21 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A22 1.90307 -0.00000 0.00000 0.00000 0.00000 1.90307 A23 1.88165 0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 -0.00000 0.00000 -0.00000 -0.00000 1.88737 A25 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A26 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A27 2.14037 0.00000 0.00000 0.00000 0.00000 2.14037 A28 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A29 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 A30 1.91230 0.00000 0.00000 -0.00000 -0.00000 1.91230 A31 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A32 1.92289 -0.00000 0.00000 -0.00000 -0.00000 1.92289 A33 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A34 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89610 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A41 2.16024 -0.00000 0.00000 -0.00000 -0.00000 2.16024 A42 2.12898 0.00000 0.00000 0.00000 0.00000 2.12898 A43 2.05617 -0.00000 0.00000 -0.00000 -0.00000 2.05617 A44 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A45 1.99939 0.00000 0.00000 0.00000 0.00000 1.99939 A46 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A47 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A48 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A49 2.11439 0.00000 0.00000 0.00000 0.00000 2.11439 A50 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A51 2.06830 0.00000 0.00000 -0.00000 -0.00000 2.06830 A52 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A53 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A54 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A55 2.14044 0.00000 0.00000 0.00000 0.00000 2.14044 A56 2.21508 0.00000 0.00000 -0.00000 -0.00000 2.21508 A57 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A58 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A59 2.24958 0.00000 0.00000 -0.00000 -0.00000 2.24958 A60 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A61 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A62 2.13063 -0.00000 0.00000 -0.00000 -0.00000 2.13063 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A65 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12264 -0.00000 0.00000 -0.00000 -0.00000 2.12264 A68 2.15473 0.00000 0.00000 0.00000 0.00000 2.15473 A69 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A70 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A71 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A72 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A73 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07091 A74 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A75 2.09148 -0.00000 0.00000 -0.00000 -0.00000 2.09148 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.08988 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0.00001 -1.01677 D11 1.05599 0.00000 0.00000 0.00001 0.00001 1.05601 D12 3.12592 0.00000 0.00000 0.00001 0.00001 3.12593 D13 1.96171 0.00000 0.00000 0.00002 0.00002 1.96173 D14 -2.24869 0.00000 0.00000 0.00002 0.00002 -2.24867 D15 -0.17877 0.00000 0.00000 0.00002 0.00002 -0.17875 D16 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02246 D17 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D18 -3.01411 0.00000 0.00000 -0.00000 -0.00000 -3.01411 D19 0.13151 0.00000 0.00000 -0.00000 -0.00000 0.13150 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D22 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D23 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D25 3.13116 0.00000 0.00000 0.00000 0.00000 3.13116 D26 0.01806 -0.00000 0.00000 -0.00000 -0.00000 0.01805 D27 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D30 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90424 D31 1.24491 0.00000 0.00000 0.00001 0.00001 1.24492 D32 -2.98759 0.00000 0.00000 0.00001 0.00001 -2.98758 D33 -2.96560 0.00000 0.00000 0.00001 0.00001 -2.96559 D34 -0.81644 0.00000 0.00000 0.00001 0.00001 -0.81643 D35 1.23424 0.00000 0.00000 0.00001 0.00001 1.23425 D36 1.19046 -0.00000 0.00000 0.00001 0.00001 1.19046 D37 -2.94357 -0.00000 0.00000 0.00001 0.00001 -2.94356 D38 -0.89289 -0.00000 0.00000 0.00001 0.00001 -0.89288 D39 1.28855 -0.00000 0.00000 0.00000 0.00000 1.28855 D40 -0.79374 0.00000 0.00000 0.00000 0.00000 -0.79373 D41 -2.89663 0.00000 0.00000 0.00000 0.00000 -2.89663 D42 -2.94918 -0.00000 0.00000 0.00000 0.00000 -2.94918 D43 1.25172 -0.00000 0.00000 0.00000 0.00000 1.25172 D44 -0.85117 -0.00000 0.00000 0.00000 0.00000 -0.85117 D45 -0.83503 -0.00000 0.00000 0.00000 0.00000 -0.83502 D46 -2.91731 0.00000 0.00000 0.00000 0.00000 -2.91731 D47 1.26298 0.00000 0.00000 0.00000 0.00000 1.26298 D48 -3.03221 0.00000 0.00000 0.00001 0.00001 -3.03220 D49 0.11198 0.00000 0.00000 0.00001 0.00001 0.11199 D50 1.19254 0.00000 0.00000 0.00000 0.00000 1.19254 D51 -1.94646 0.00000 0.00000 0.00001 0.00001 -1.94645 D52 -0.92811 -0.00000 0.00000 0.00001 0.00001 -0.92810 D53 2.21608 -0.00000 0.00000 0.00001 0.00001 2.21609 D54 1.12869 0.00000 0.00000 0.00000 0.00000 1.12870 D55 -0.96955 0.00000 0.00000 0.00000 0.00000 -0.96955 D56 -3.06609 0.00000 0.00000 0.00000 0.00000 -3.06608 D57 -1.03453 -0.00000 0.00000 0.00000 0.00000 -1.03453 D58 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13277 D59 1.05388 -0.00000 0.00000 0.00000 0.00000 1.05388 D60 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D61 1.07560 0.00000 0.00000 0.00000 0.00000 1.07560 D62 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D63 1.85591 0.00000 0.00000 0.00002 0.00002 1.85593 D64 -1.27467 0.00000 0.00000 0.00002 0.00002 -1.27465 D65 -2.26969 0.00000 0.00000 0.00002 0.00002 -2.26967 D66 0.88291 0.00000 0.00000 0.00002 0.00002 0.88293 D67 -0.17567 0.00000 0.00000 0.00002 0.00002 -0.17564 D68 2.97693 0.00000 0.00000 0.00002 0.00002 2.97695 D69 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D70 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D74 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00575 D75 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D76 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D77 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D78 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D81 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D82 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D83 3.13564 0.00000 0.00000 0.00000 0.00000 3.13564 D84 -0.00664 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00399 D104 -3.12855 0.00000 0.00000 0.00001 0.00001 -3.12854 D105 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D106 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D107 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 D108 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D109 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D113 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D114 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D119 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D120 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D121 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D122 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D123 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.346721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605476 2 9 0 -3.552191 -0.914073 1.745989 3 9 0 -6.931275 -0.946162 -1.482579 4 8 0 -0.781812 0.289159 -1.229435 5 7 0 -2.155318 1.985560 0.792020 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943810 2.720309 -0.320359 8 7 0 -3.759594 3.467985 0.783464 9 7 0 8.629790 0.828598 -1.738309 10 6 0 -1.498918 -0.196727 -0.124175 11 6 0 -0.868847 -1.561537 0.269908 12 6 0 -1.356856 0.807934 1.038780 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487960 -0.938975 15 6 0 0.484337 -1.383579 0.891254 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410413 -0.241558 -1.794936 18 6 0 2.646537 -0.947040 1.074619 19 6 0 -5.262378 -0.941246 0.156320 20 6 0 -4.740102 -0.422370 -2.148876 21 6 0 -3.247917 2.435180 1.424823 22 6 0 2.385730 -1.203374 2.393210 23 6 0 -5.644075 -0.769087 -1.162299 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930770 3.596648 -0.276167 26 6 0 5.115888 -0.571117 1.249847 27 6 0 4.002983 -0.207960 -0.854849 28 6 0 6.321953 -0.210282 0.681422 29 6 0 5.204957 0.153703 -1.433390 30 6 0 6.373601 0.155449 -0.667370 31 6 0 7.618514 0.527055 -1.258886 32 1 0 -1.530342 -1.997881 1.019780 33 1 0 -0.309778 1.097451 1.110575 34 1 0 -1.677492 0.381435 1.984430 35 1 0 -0.088053 -2.064656 -1.668708 36 1 0 -1.750480 -2.615732 -1.401885 37 1 0 -0.402020 -3.464966 -0.634790 38 1 0 -1.000099 1.231850 -1.316853 39 1 0 -2.680053 0.024154 -2.544452 40 1 0 -5.973703 -1.208741 0.922037 41 1 0 -5.077587 -0.298358 -3.166823 42 1 0 -3.619594 1.987766 2.331486 43 1 0 3.059518 -1.180717 3.232076 44 1 0 -3.047988 4.353591 -1.033132 45 1 0 5.093745 -0.861501 2.290907 46 1 0 3.092469 -0.211801 -1.435467 47 1 0 7.227145 -0.212538 1.271148 48 1 0 5.247022 0.436420 -2.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946637 3.356960 6.048021 2.974992 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828725 7 N 5.862498 4.479444 6.298300 2.843791 1.349808 8 N 7.011582 4.491314 5.888905 4.798321 2.184344 9 N 9.333276 12.789758 15.664033 9.440773 11.138208 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550794 2.878359 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825449 14 C 3.952956 4.172329 6.371278 2.792280 4.991860 15 C 1.745330 4.152658 7.798572 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311662 5.633632 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788291 3.378346 5.783907 4.210958 1.340288 22 C 1.712068 5.980092 10.094280 5.038307 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055692 5.099749 6.617428 25 C 6.978962 4.982156 6.172244 4.057859 2.082776 26 C 4.700954 8.689037 12.358841 6.455213 7.721180 27 C 4.959417 8.021447 10.977112 4.825111 6.741541 28 C 6.071266 9.956272 13.448884 7.373215 8.757744 29 C 6.274978 9.377432 12.186068 5.991773 7.904542 30 C 6.752637 10.270809 13.375270 7.178699 8.844296 31 C 8.176438 11.657220 14.625894 8.403745 10.092633 32 H 2.792563 2.406219 6.044666 3.293906 4.038597 33 H 3.253365 3.868233 7.398989 2.520278 2.072736 34 H 3.180031 2.291221 6.433110 3.337616 2.055085 35 H 4.377381 4.998425 6.936524 2.492932 5.170398 36 H 4.823344 4.006360 5.443769 3.066994 5.113610 37 H 3.908458 4.700930 7.049418 3.819856 5.900684 38 H 5.137436 4.527600 6.320605 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905702 40 H 6.925842 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748929 5.424793 42 H 5.645769 2.961084 5.841426 4.859880 2.124633 43 H 2.445003 6.781906 11.049839 6.068066 6.570669 44 H 7.934122 5.977124 6.585538 4.657650 3.120195 45 H 4.433386 8.663251 12.603471 6.945430 7.931036 46 H 4.880078 7.400429 10.050719 3.911964 6.109775 47 H 6.772713 10.812572 14.442371 8.405236 9.648409 48 H 7.094057 9.852392 12.296668 6.157988 8.238333 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834674 12.915980 0.000000 10 C 3.194207 2.957282 4.400520 10.307641 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547396 2.418460 3.593634 10.365604 1.543370 13 C 4.628594 3.288601 4.147162 11.729976 1.526363 14 C 2.979505 5.373902 6.881713 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074235 4.236197 12.846157 2.558862 17 C 5.429853 3.619110 4.531090 12.087801 2.539147 18 C 1.374995 6.038766 7.785611 6.845785 4.380054 19 C 6.819448 4.964585 4.700318 14.132031 3.846636 20 C 6.765006 4.586846 4.969393 13.434564 3.828263 21 C 6.053838 2.197193 1.319030 12.396227 3.519279 22 C 2.308006 6.442334 7.885296 7.758005 4.737199 23 C 7.341409 5.155261 5.028920 14.374548 4.311337 24 C 2.445362 6.791876 8.700606 5.379525 5.486823 25 C 6.483726 1.320611 1.351415 11.976915 4.057462 26 C 3.731033 7.945965 9.762481 4.820352 6.766370 27 C 2.813730 6.650171 8.743811 4.823101 5.550219 28 C 4.860383 8.826934 10.732085 3.501497 7.862265 29 C 4.194769 7.676664 9.811324 3.503990 6.839502 30 C 5.050894 8.710812 10.759157 2.586587 7.899091 31 C 6.443941 9.855416 11.928185 1.159075 9.216236 32 H 3.318408 4.922219 5.907715 10.900657 2.133957 33 H 2.977115 2.711329 4.198531 9.386389 2.147920 34 H 3.942461 3.294437 3.912066 10.968081 2.193712 35 H 2.716932 5.306389 7.078381 9.185671 2.804511 36 H 4.009533 5.447973 6.769336 10.941965 2.747256 37 H 3.226818 6.382289 7.832659 10.061116 3.485011 38 H 3.768411 2.024623 4.126311 9.647539 1.926691 39 H 5.185099 3.571819 4.909216 11.367037 2.702149 40 H 7.561203 5.763768 5.176219 14.982997 4.705574 41 H 7.497358 5.199545 5.614910 13.827612 4.698394 42 H 6.355819 3.221360 2.146397 12.959719 3.911464 43 H 3.346880 7.271251 8.608508 7.731106 5.745607 44 H 7.216739 2.096394 2.142592 12.218566 4.891955 45 H 4.091827 8.317166 9.969877 5.620910 7.052500 46 H 2.428335 5.933366 8.087969 5.642346 4.774992 47 H 5.825005 9.759144 11.597091 3.479686 8.836931 48 H 4.821952 7.846538 10.046360 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063836 1.389456 3.861834 4.479009 17 C 3.530650 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438555 4.369379 2.442786 4.872753 5.810380 20 C 4.704767 4.808446 2.431124 4.633137 6.120545 21 C 4.792447 2.524494 3.429985 5.995709 5.366315 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501128 6.979106 5.285148 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150486 26 C 6.144775 6.621385 8.269689 6.568705 4.715925 27 C 5.179959 5.774577 6.983521 5.293246 4.100222 28 C 7.328222 7.754262 9.364837 7.626026 5.958055 29 C 6.537153 7.042516 8.246540 6.554579 5.481920 30 C 7.501972 7.943340 9.359969 7.624941 6.283418 31 C 8.873259 9.269057 10.655292 8.922745 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997300 35 H 2.149651 4.146339 3.530760 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745827 3.730919 39 H 3.703446 3.899322 2.122760 3.538918 4.878437 40 H 5.158420 5.039433 3.415549 5.669555 6.460480 41 H 5.578552 5.723182 3.413903 5.318314 6.969985 42 H 4.941079 2.860608 3.749437 6.231322 5.502952 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786197 7.210399 7.006833 45 H 6.334587 6.779756 8.538670 6.892013 4.845435 46 H 4.519083 5.192133 6.137566 4.513497 3.686332 47 H 8.268456 8.647567 10.346992 8.606362 6.854277 48 H 6.995148 7.489879 8.494166 6.867083 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190248 6.804899 4.131272 4.812850 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705521 1.466535 9.215920 9.074608 25 C 4.521422 4.155543 7.319568 5.120149 4.788865 26 C 9.080989 9.059642 2.503940 10.442279 10.426599 27 C 8.057451 7.472840 2.471646 9.349175 8.840928 28 C 10.267253 10.042524 3.769098 11.619241 11.420361 29 C 9.370689 8.632007 3.747967 10.643833 9.987391 30 C 10.402822 9.856772 4.259227 11.716535 11.226893 31 C 11.743520 11.068665 5.686718 13.041322 12.426942 32 H 2.760638 3.813393 4.307388 3.973679 4.777570 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204134 4.614090 4.235903 5.206717 35 H 4.580979 3.791794 4.031488 5.600572 4.956736 36 H 3.415818 2.923452 5.315201 4.191102 3.782417 37 H 4.580932 4.559247 4.307637 5.533361 5.510790 38 H 3.956532 2.865154 4.874901 5.005957 4.173287 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334769 4.694785 7.032581 4.001150 5.209409 43 H 7.531522 8.246992 2.209022 8.875335 9.505988 44 H 5.390806 4.671948 8.060207 5.861196 5.188250 45 H 9.207638 9.455113 2.734136 10.574124 10.798568 46 H 7.291298 6.512878 2.653293 8.536354 7.867812 47 H 11.198417 11.070653 4.643283 12.560335 12.448116 48 H 9.705396 8.710557 4.612886 10.921131 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764672 8.792498 0.000000 24 C 7.847636 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216024 8.073945 0.000000 26 C 8.889413 3.026679 11.028801 1.398222 9.189541 27 C 8.047276 3.762479 9.668253 1.398192 7.930122 28 C 9.956583 4.405713 12.120124 2.416766 10.050999 29 C 9.210081 4.942931 10.891581 2.416757 8.909718 30 C 10.106832 5.207366 12.063344 2.792941 9.928051 31 C 11.354407 6.611673 13.326124 4.220452 11.030663 32 H 4.771389 4.225302 4.816036 5.677280 5.910958 33 H 3.243599 3.768914 6.091359 4.607968 3.877969 34 H 2.645235 4.380467 5.192243 5.889956 4.125361 35 H 6.308978 4.833279 5.727507 4.808717 6.486183 36 H 5.978655 5.788414 4.315969 6.336010 6.422927 37 H 6.866794 4.696289 5.918207 5.337374 7.509299 38 H 3.743992 5.582001 5.059066 5.562386 3.225334 39 H 4.678745 7.179797 3.365265 7.308238 4.239184 40 H 4.578303 8.487903 2.155553 9.943322 5.812650 41 H 5.648286 9.350622 2.135559 9.735986 5.304318 42 H 1.077201 6.800816 4.889305 8.190605 3.140515 43 H 7.491636 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493820 5.744405 8.685438 1.076893 45 H 9.011190 2.731426 11.279803 2.155349 9.531936 46 H 7.442329 4.017644 8.758561 2.137561 7.219948 47 H 10.805598 5.067551 13.111053 3.397110 10.958435 48 H 9.558783 5.880368 11.036002 3.397147 9.038788 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678147 4.915983 6.773049 6.146114 6.979685 34 H 6.899056 6.377827 8.126443 7.687747 8.479576 35 H 6.150579 4.565771 7.074602 5.743905 6.905397 36 H 7.639315 6.260906 8.677012 7.486579 8.615082 37 H 6.509495 5.482752 7.585329 6.720917 7.682286 38 H 6.873422 5.226598 7.725627 6.299103 7.480102 39 H 8.690669 6.897217 9.565424 7.963957 9.247125 40 H 11.112743 10.182983 12.338476 11.505074 12.523703 41 H 11.112529 9.370706 12.031885 10.437425 11.729574 42 H 9.166595 8.548545 10.314479 9.767844 10.593133 43 H 2.920531 4.305733 4.253359 5.305672 5.289061 44 H 9.803755 8.399746 10.562407 9.268785 10.321072 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294426 3.328528 0.000000 34 H 9.846625 2.571642 1.773962 0.000000 35 H 8.141013 3.051659 4.215744 4.674943 0.000000 36 H 9.883097 2.508917 4.709120 4.522772 1.771593 37 H 8.980797 2.482550 4.885740 4.825136 1.768737 38 H 8.647577 4.021465 2.527255 3.475707 3.438399 39 H 10.390672 4.256080 4.486579 4.652263 3.442168 40 H 13.875078 4.513951 6.118343 4.702634 6.487328 41 H 12.865166 5.744473 6.555641 6.209523 5.500873 42 H 11.887788 4.687315 3.638429 2.544113 6.700407 43 H 6.623418 5.160313 4.587261 5.141614 5.891200 44 H 11.334356 6.845356 4.764004 5.173197 7.096413 45 H 4.572043 6.840004 5.867600 6.891188 6.631528 46 H 4.589354 5.530705 4.446544 5.899165 3.688251 47 H 2.664815 8.941153 7.651604 8.952883 8.098470 48 H 2.666825 8.004647 6.646337 8.236595 5.947190 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.023006 4.583689 2.405779 0.000000 40 H 5.021539 6.209502 5.975437 4.938088 0.000000 41 H 4.422089 6.188661 4.731789 2.497905 4.283760 42 H 6.214809 6.991700 4.554508 5.339783 4.212604 43 H 6.831467 5.670335 6.556961 8.231808 9.323956 44 H 7.098661 8.263756 3.744278 4.600380 6.581947 45 H 7.972293 6.748420 7.384646 9.197664 11.157186 46 H 5.406863 4.841036 4.341349 5.882816 9.420573 47 H 9.670480 8.509703 8.744801 10.619199 13.242986 48 H 7.709279 7.107752 6.403228 7.938089 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130540 0.000000 43 H 10.389271 7.447206 0.000000 44 H 5.505683 4.152652 9.280205 0.000000 45 H 11.556814 9.167456 2.264018 10.224199 0.000000 46 H 8.351940 8.004987 4.767162 7.662238 4.279378 47 H 13.080878 11.118336 4.706561 11.477700 2.452031 48 H 10.373794 10.204370 6.322573 9.286087 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7338843100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940483577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27128.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1505 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3326 2782. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54901807 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000003190 -0.000001889 2 9 0.000000117 -0.000003704 -0.000001490 3 9 0.000000338 -0.000000409 -0.000001947 4 8 -0.000000032 0.000001444 0.000000440 5 7 -0.000000947 -0.000002009 0.000002931 6 7 0.000000237 0.000000261 -0.000001063 7 7 -0.000000889 -0.000000034 0.000003899 8 7 -0.000001228 -0.000002274 0.000004783 9 7 -0.000000243 0.000005438 0.000002219 10 6 0.000000052 -0.000000379 -0.000000152 11 6 0.000000523 -0.000000708 -0.000002155 12 6 -0.000000491 -0.000002040 0.000001139 13 6 0.000000074 -0.000000434 -0.000000632 14 6 0.000000949 0.000001109 -0.000003405 15 6 0.000000528 -0.000001215 -0.000001933 16 6 0.000000334 -0.000002000 -0.000001356 17 6 0.000000231 0.000001319 -0.000000529 18 6 0.000000237 -0.000000430 -0.000000897 19 6 0.000000111 -0.000002127 -0.000001819 20 6 0.000000347 0.000001325 -0.000000990 21 6 -0.000001005 -0.000003252 0.000002979 22 6 0.000000106 -0.000002716 -0.000001358 23 6 0.000000497 -0.000000412 -0.000001271 24 6 -0.000000009 0.000000723 -0.000000308 25 6 -0.000001484 -0.000000832 0.000004671 26 6 0.000000068 0.000000109 -0.000000127 27 6 0.000000096 0.000002586 0.000000325 28 6 -0.000000075 0.000001312 0.000000504 29 6 0.000000080 0.000003840 0.000000907 30 6 -0.000000082 0.000003170 0.000001043 31 6 0.000000107 0.000004663 0.000001613 32 1 0.000000559 -0.000002001 -0.000002761 33 1 -0.000000524 -0.000001682 0.000001656 34 1 -0.000000357 -0.000003351 0.000000515 35 1 0.000000857 0.000002302 -0.000002739 36 1 0.000001015 0.000001337 -0.000003710 37 1 0.000001271 0.000000729 -0.000004749 38 1 -0.000000284 0.000001505 0.000001783 39 1 0.000000228 0.000002615 -0.000000114 40 1 0.000000357 -0.000003441 -0.000002134 41 1 0.000000379 0.000002636 -0.000000792 42 1 -0.000000986 -0.000004611 0.000002532 43 1 0.000000069 -0.000003460 -0.000001185 44 1 -0.000001524 0.000000390 0.000005981 45 1 0.000000036 -0.000001371 -0.000000489 46 1 0.000000184 0.000003114 0.000000162 47 1 -0.000000086 0.000000817 0.000000614 48 1 0.000000054 0.000005338 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000048 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.37D-11 DEPred=-2.35D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00280 0.00396 0.00551 0.00619 Eigenvalues --- 0.00854 0.00987 0.01144 0.01556 0.01581 Eigenvalues --- 0.01857 0.01910 0.01976 0.02119 0.02127 Eigenvalues --- 0.02181 0.02187 0.02206 0.02229 0.02236 Eigenvalues --- 0.02247 0.02255 0.02256 0.02284 0.02298 Eigenvalues --- 0.02314 0.02319 0.02331 0.02339 0.02486 Eigenvalues --- 0.02564 0.02703 0.03250 0.03507 0.04149 Eigenvalues --- 0.04871 0.05020 0.05299 0.05534 0.05672 Eigenvalues --- 0.05786 0.06053 0.06469 0.06744 0.06932 Eigenvalues --- 0.07735 0.07984 0.08397 0.09400 0.12763 Eigenvalues --- 0.15100 0.15583 0.15790 0.15956 0.15999 Eigenvalues --- 0.16000 0.16005 0.16008 0.16021 0.16024 Eigenvalues --- 0.16049 0.16150 0.16191 0.16964 0.17740 Eigenvalues --- 0.18230 0.19371 0.21527 0.22013 0.22273 Eigenvalues --- 0.22605 0.23155 0.23322 0.23929 0.24078 Eigenvalues --- 0.24612 0.24744 0.24907 0.25008 0.25184 Eigenvalues --- 0.25329 0.25833 0.26686 0.26902 0.27817 Eigenvalues --- 0.28991 0.29921 0.30235 0.31447 0.32014 Eigenvalues --- 0.33374 0.33613 0.34349 0.34901 0.34995 Eigenvalues --- 0.35014 0.35080 0.35344 0.35502 0.35918 Eigenvalues --- 0.35935 0.35973 0.36042 0.36073 0.36135 Eigenvalues --- 0.36215 0.36350 0.36581 0.36607 0.36995 Eigenvalues --- 0.37674 0.40297 0.41775 0.42947 0.43075 Eigenvalues --- 0.43974 0.44688 0.45288 0.46254 0.47094 Eigenvalues --- 0.47305 0.47775 0.47997 0.48176 0.48394 Eigenvalues --- 0.49246 0.49649 0.50438 0.52596 0.54089 Eigenvalues --- 0.54414 0.54708 0.56768 0.58152 0.61030 Eigenvalues --- 0.66763 0.66964 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.85133553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45066 0.54934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 0.00000 0.00000 -0.00000 0.00000 3.29820 R2 3.23534 -0.00000 -0.00000 -0.00000 -0.00000 3.23534 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.52886 0.00000 0.00000 -0.00000 0.00000 2.52886 R5 2.65365 0.00000 0.00000 -0.00000 0.00000 2.65365 R6 1.83601 0.00000 -0.00000 0.00000 -0.00000 1.83601 R7 2.55077 0.00000 0.00000 -0.00000 0.00000 2.55077 R8 2.72883 0.00000 -0.00000 0.00000 0.00000 2.72883 R9 2.53278 -0.00000 -0.00000 0.00000 -0.00000 2.53278 R10 2.44440 -0.00000 -0.00000 0.00000 -0.00000 2.44440 R11 2.59836 -0.00000 0.00000 0.00000 0.00000 2.59836 R12 2.49559 0.00000 0.00000 -0.00000 -0.00000 2.49559 R13 2.49261 0.00000 -0.00000 0.00000 -0.00000 2.49261 R14 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R15 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 R16 2.93668 -0.00000 0.00000 -0.00000 0.00000 2.93668 R17 2.91655 -0.00000 -0.00000 0.00000 -0.00000 2.91655 R18 2.88441 -0.00000 -0.00000 0.00000 -0.00000 2.88441 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83386 -0.00000 -0.00000 0.00000 -0.00000 2.83386 R21 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R22 2.05741 0.00000 0.00000 -0.00000 0.00000 2.05741 R23 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R24 2.62569 -0.00000 -0.00000 0.00000 -0.00000 2.62569 R25 2.63062 0.00000 0.00000 0.00000 0.00000 2.63062 R26 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R27 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R28 2.05705 0.00000 -0.00000 0.00000 0.00000 2.05705 R29 2.60800 0.00000 0.00000 -0.00000 0.00000 2.60800 R30 2.62260 0.00000 -0.00000 -0.00000 -0.00000 2.62260 R31 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R32 2.58583 0.00000 -0.00000 0.00000 0.00000 2.58583 R33 2.77135 -0.00000 -0.00000 0.00000 -0.00000 2.77135 R34 2.61445 -0.00000 -0.00000 -0.00000 -0.00000 2.61445 R35 2.03868 -0.00000 -0.00000 -0.00000 -0.00000 2.03868 R36 2.61214 0.00000 0.00000 -0.00000 0.00000 2.61214 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03561 -0.00000 0.00000 -0.00000 0.00000 2.03561 R39 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 R40 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R41 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R42 2.03503 0.00000 -0.00000 0.00000 0.00000 2.03503 R43 2.61022 0.00000 -0.00000 -0.00000 -0.00000 2.61022 R44 2.04285 0.00000 0.00000 -0.00000 0.00000 2.04285 R45 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R46 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R47 2.64269 0.00000 0.00000 -0.00000 0.00000 2.64269 R48 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R49 2.64056 0.00000 -0.00000 -0.00000 -0.00000 2.64056 R50 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R51 2.69761 0.00000 0.00000 -0.00000 0.00000 2.69761 A1 1.55846 -0.00000 -0.00000 0.00000 -0.00000 1.55846 A2 1.86691 0.00000 0.00000 -0.00000 0.00000 1.86691 A3 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A4 1.91158 -0.00000 -0.00000 0.00000 -0.00000 1.91158 A5 2.27005 -0.00000 -0.00000 -0.00000 -0.00000 2.27005 A6 1.95566 0.00000 0.00000 -0.00000 0.00000 1.95566 A7 1.78906 0.00000 0.00000 -0.00000 0.00000 1.78906 A8 1.79045 -0.00000 -0.00000 -0.00000 -0.00000 1.79045 A9 1.87175 -0.00000 -0.00000 0.00000 -0.00000 1.87175 A10 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A11 1.93032 0.00000 0.00000 -0.00000 0.00000 1.93032 A12 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92122 A13 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A14 1.93200 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A15 1.93656 0.00000 -0.00000 0.00000 -0.00000 1.93655 A16 1.94626 -0.00000 -0.00000 -0.00000 -0.00000 1.94626 A17 1.85430 -0.00000 0.00000 -0.00000 0.00000 1.85430 A18 1.92173 0.00000 0.00000 -0.00000 0.00000 1.92173 A19 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A20 1.88577 0.00000 -0.00000 -0.00000 -0.00000 1.88577 A21 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A22 1.90307 0.00000 -0.00000 0.00000 -0.00000 1.90307 A23 1.88165 -0.00000 0.00000 -0.00000 -0.00000 1.88165 A24 1.88737 0.00000 0.00000 -0.00000 0.00000 1.88737 A25 1.95345 -0.00000 0.00000 -0.00000 0.00000 1.95345 A26 1.90818 -0.00000 -0.00000 0.00000 -0.00000 1.90818 A27 2.14037 -0.00000 -0.00000 -0.00000 -0.00000 2.14037 A28 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A29 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 A30 1.91230 -0.00000 0.00000 -0.00000 0.00000 1.91230 A31 1.93035 -0.00000 -0.00000 0.00000 -0.00000 1.93035 A32 1.92289 0.00000 0.00000 0.00000 0.00000 1.92289 A33 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A34 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A35 1.89610 -0.00000 0.00000 -0.00000 0.00000 1.89610 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11890 -0.00000 -0.00000 0.00000 -0.00000 2.11890 A38 2.17768 0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.07511 -0.00000 0.00000 -0.00000 0.00000 2.07511 A40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A41 2.16024 0.00000 0.00000 -0.00000 0.00000 2.16024 A42 2.12898 -0.00000 -0.00000 0.00000 -0.00000 2.12898 A43 2.05617 0.00000 0.00000 -0.00000 0.00000 2.05617 A44 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A45 1.99939 -0.00000 -0.00000 0.00000 -0.00000 1.99939 A46 2.07220 -0.00000 0.00000 -0.00000 0.00000 2.07220 A47 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A48 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 A49 2.11439 -0.00000 -0.00000 0.00000 -0.00000 2.11439 A50 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A51 2.06830 -0.00000 0.00000 0.00000 0.00000 2.06830 A52 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A53 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09135 A54 1.92765 0.00000 0.00000 -0.00000 0.00000 1.92765 A55 2.14044 -0.00000 -0.00000 0.00000 -0.00000 2.14044 A56 2.21508 -0.00000 0.00000 -0.00000 0.00000 2.21508 A57 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A58 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A59 2.24958 -0.00000 0.00000 -0.00000 0.00000 2.24958 A60 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 A61 2.08450 -0.00000 -0.00000 0.00000 -0.00000 2.08450 A62 2.13063 0.00000 0.00000 -0.00000 0.00000 2.13063 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08118 A65 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A66 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A67 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A68 2.15473 -0.00000 -0.00000 -0.00000 -0.00000 2.15473 A69 2.10836 0.00000 0.00000 -0.00000 0.00000 2.10836 A70 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A71 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A72 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A73 2.07091 0.00000 0.00000 -0.00000 0.00000 2.07091 A74 2.10497 -0.00000 -0.00000 0.00000 -0.00000 2.10497 A75 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A76 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A77 2.08988 -0.00000 0.00000 -0.00000 0.00000 2.08988 A78 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A79 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A80 2.08953 -0.00000 0.00000 0.00000 0.00000 2.08953 A81 2.09154 -0.00000 -0.00000 0.00000 -0.00000 2.09154 A82 2.09433 0.00000 0.00000 -0.00000 0.00000 2.09433 A83 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00542 -0.00000 -0.00000 0.00000 -0.00000 0.00542 D2 -3.12629 0.00000 -0.00000 0.00000 0.00000 -3.12629 D3 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D4 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D5 -2.86812 0.00000 0.00001 -0.00000 0.00001 -2.86811 D6 -0.79136 0.00000 0.00001 -0.00000 0.00001 -0.79136 D7 1.33324 -0.00000 0.00001 -0.00000 0.00001 1.33325 D8 3.02527 -0.00000 -0.00000 0.00000 -0.00000 3.02526 D9 0.01590 -0.00000 -0.00000 -0.00000 -0.00000 0.01590 D10 -1.01677 -0.00000 -0.00001 0.00000 -0.00001 -1.01678 D11 1.05601 -0.00000 -0.00001 0.00000 -0.00001 1.05600 D12 3.12593 -0.00000 -0.00001 0.00000 -0.00001 3.12593 D13 1.96173 -0.00000 -0.00001 0.00000 -0.00001 1.96172 D14 -2.24867 -0.00000 -0.00001 0.00000 -0.00001 -2.24868 D15 -0.17875 -0.00000 -0.00001 0.00000 -0.00001 -0.17876 D16 -0.02246 -0.00000 -0.00000 0.00000 -0.00000 -0.02246 D17 3.12315 0.00000 -0.00000 0.00000 -0.00000 3.12315 D18 -3.01411 -0.00000 0.00000 -0.00000 0.00000 -3.01411 D19 0.13150 -0.00000 0.00000 -0.00000 0.00000 0.13150 D20 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D21 3.12725 -0.00000 -0.00000 -0.00000 -0.00000 3.12725 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -3.13591 -0.00000 -0.00000 0.00000 -0.00000 -3.13591 D24 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D25 3.13116 -0.00000 -0.00000 0.00000 -0.00000 3.13116 D26 0.01805 0.00000 0.00000 -0.00000 0.00000 0.01805 D27 -3.12778 0.00000 0.00000 -0.00000 0.00000 -3.12778 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D30 -0.90424 -0.00000 -0.00000 0.00000 -0.00000 -0.90424 D31 1.24492 -0.00000 -0.00000 0.00000 -0.00000 1.24492 D32 -2.98758 -0.00000 -0.00000 0.00000 -0.00000 -2.98759 D33 -2.96559 -0.00000 -0.00001 0.00000 -0.00000 -2.96559 D34 -0.81643 -0.00000 -0.00001 0.00000 -0.00000 -0.81643 D35 1.23425 -0.00000 -0.00001 0.00000 -0.00000 1.23425 D36 1.19046 0.00000 -0.00000 0.00000 -0.00000 1.19046 D37 -2.94356 0.00000 -0.00000 0.00000 -0.00000 -2.94357 D38 -0.89288 0.00000 -0.00000 0.00000 -0.00000 -0.89289 D39 1.28855 0.00000 -0.00000 0.00000 -0.00000 1.28855 D40 -0.79373 -0.00000 -0.00000 0.00000 -0.00000 -0.79373 D41 -2.89663 -0.00000 -0.00000 0.00000 -0.00000 -2.89663 D42 -2.94918 0.00000 -0.00000 0.00000 -0.00000 -2.94918 D43 1.25172 -0.00000 -0.00000 0.00000 -0.00000 1.25172 D44 -0.85117 -0.00000 -0.00000 0.00000 -0.00000 -0.85117 D45 -0.83502 0.00000 -0.00000 0.00000 -0.00000 -0.83503 D46 -2.91731 -0.00000 -0.00000 0.00000 -0.00000 -2.91731 D47 1.26298 -0.00000 -0.00000 0.00000 -0.00000 1.26298 D48 -3.03220 -0.00000 -0.00000 0.00000 -0.00000 -3.03220 D49 0.11199 -0.00000 -0.00000 0.00000 -0.00000 0.11198 D50 1.19254 -0.00000 -0.00000 0.00000 -0.00000 1.19254 D51 -1.94645 -0.00000 -0.00000 0.00000 -0.00000 -1.94645 D52 -0.92810 0.00000 -0.00000 0.00000 -0.00000 -0.92810 D53 2.21609 0.00000 -0.00000 0.00000 -0.00000 2.21608 D54 1.12870 -0.00000 -0.00000 0.00000 -0.00000 1.12869 D55 -0.96955 -0.00000 -0.00000 0.00000 -0.00000 -0.96955 D56 -3.06608 -0.00000 -0.00000 0.00000 -0.00000 -3.06608 D57 -1.03453 0.00000 -0.00000 0.00000 -0.00000 -1.03453 D58 -3.13277 0.00000 -0.00000 0.00000 -0.00000 -3.13277 D59 1.05388 0.00000 -0.00000 0.00000 -0.00000 1.05388 D60 -3.10934 -0.00000 -0.00000 0.00000 -0.00000 -3.10934 D61 1.07560 -0.00000 -0.00000 0.00000 -0.00000 1.07560 D62 -1.02093 -0.00000 -0.00000 0.00000 -0.00000 -1.02093 D63 1.85593 -0.00000 -0.00001 0.00000 -0.00001 1.85592 D64 -1.27465 -0.00000 -0.00001 0.00000 -0.00001 -1.27466 D65 -2.26967 -0.00000 -0.00001 0.00000 -0.00001 -2.26968 D66 0.88293 -0.00000 -0.00001 0.00000 -0.00001 0.88292 D67 -0.17564 -0.00000 -0.00001 0.00000 -0.00001 -0.17566 D68 2.97695 -0.00000 -0.00001 0.00000 -0.00001 2.97694 D69 0.00697 -0.00000 0.00000 -0.00000 0.00000 0.00697 D70 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D71 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D72 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00331 D73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D74 0.00575 0.00000 0.00000 -0.00000 0.00000 0.00576 D75 0.00117 -0.00000 -0.00000 0.00000 -0.00000 0.00117 D76 -3.13339 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D77 3.13677 -0.00000 -0.00000 0.00000 -0.00000 3.13677 D78 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D79 0.00286 -0.00000 -0.00000 0.00000 -0.00000 0.00286 D80 -3.13539 -0.00000 -0.00000 0.00000 -0.00000 -3.13539 D81 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D82 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D83 3.13564 0.00000 -0.00000 0.00000 -0.00000 3.13564 D84 -0.00664 -0.00000 -0.00000 0.00000 -0.00000 -0.00664 D85 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00411 D86 -3.13536 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D87 3.13944 -0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D89 -3.03075 -0.00000 -0.00003 -0.00000 -0.00003 -3.03078 D90 0.11123 -0.00000 -0.00003 -0.00000 -0.00003 0.11120 D91 0.11734 -0.00000 -0.00004 -0.00000 -0.00004 0.11731 D92 -3.02386 -0.00000 -0.00004 -0.00000 -0.00004 -3.02390 D93 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D94 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D95 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13990 -0.00000 0.00000 -0.00000 0.00000 3.13990 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D100 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D101 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13722 D102 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D103 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00399 D104 -3.12854 -0.00000 -0.00000 -0.00000 -0.00000 -3.12855 D105 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D106 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D107 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D108 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D109 -0.00233 -0.00000 0.00000 -0.00000 0.00000 -0.00233 D110 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D111 3.13031 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D114 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D119 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D120 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D121 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D122 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D123 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D124 -0.00173 -0.00000 0.00000 -0.00000 0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.346308D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7453 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7121 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3537 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3382 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4043 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3498 -DE/DX = 0.0 ! ! R8 R(5,12) 1.444 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3403 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2935 -DE/DX = 0.0 ! ! R11 R(6,18) 1.375 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3206 -DE/DX = 0.0 ! ! R13 R(8,21) 1.319 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3514 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1591 -DE/DX = 0.0 ! ! R16 R(10,11) 1.554 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5434 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.4996 -DE/DX = 0.0 ! ! R21 R(11,32) 1.091 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0887 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0858 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3895 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3921 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0869 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0888 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3801 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3878 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0797 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3835 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0788 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3823 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0772 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0762 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3982 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3982 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0769 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3813 -DE/DX = 0.0 ! ! R44 R(26,45) 1.081 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3821 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0799 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3985 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0803 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3973 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4275 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2933 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9663 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.874 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5252 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0645 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0513 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5053 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.585 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2431 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7135 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5992 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0775 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4473 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6952 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9564 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5126 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2435 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1071 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.8549 -DE/DX = 0.0 ! ! A20 A(15,11,32) 108.0468 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5608 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0376 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8107 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.1386 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9243 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3307 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6343 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8577 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5079 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.5667 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6008 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1733 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0323 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.792 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6387 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.821 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.4042 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7721 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8953 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3309 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7724 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9816 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8101 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.207 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5567 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7282 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.7142 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.157 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1457 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.697 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5049 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6697 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8254 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4464 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6382 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.915 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2765 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8318 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8915 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4908 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4333 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0759 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8473 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2426 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9101 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.9238 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6184 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.457 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7999 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2272 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9709 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7399 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6543 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.6057 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8332 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.425 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7413 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8803 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3982 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7215 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8362 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9961 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1675 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9509 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0022 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3106 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.123 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2937 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5959 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.3307 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.3413 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.3893 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3349 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9112 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.2572 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5044 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1023 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.3983 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.8401 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.2422 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2871 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.9433 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.6958 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5347 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2332 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1784 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0022 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6743 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2714 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4023 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0344 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2084 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4665 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8666 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.8092 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3285 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1762 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.9158 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7781 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.7171 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.2083 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.654 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1587 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8286 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4777 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -165.9645 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9754 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7183 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7685 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.8435 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.1498 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3634 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.7325 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.4162 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.3277 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.5236 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.1764 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.9723 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6694 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.5512 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6737 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.2741 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.4947 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.3828 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.1521 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.6273 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.4952 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.3365 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.0328 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.043 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5877 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.0644 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.5663 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3996 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9529 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7431 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1898 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.927 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3298 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.067 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5303 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7235 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0848 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1637 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6446 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0711 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9682 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6589 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3804 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2352 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.643 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8765 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0017 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.6509 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.3714 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.7211 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.2566 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9846 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0117 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.2082 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7954 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9032 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1005 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0583 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.938 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7492 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7697 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2285 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2526 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8022 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0655 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1761 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9561 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1336 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8827 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.354 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3952 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0298 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.913 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8949 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0478 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0164 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9065 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7345 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1557 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.068 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9579 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9889 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605476 2 9 0 -3.552191 -0.914073 1.745989 3 9 0 -6.931275 -0.946162 -1.482579 4 8 0 -0.781812 0.289159 -1.229435 5 7 0 -2.155318 1.985560 0.792020 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943810 2.720309 -0.320359 8 7 0 -3.759594 3.467985 0.783464 9 7 0 8.629790 0.828598 -1.738309 10 6 0 -1.498918 -0.196727 -0.124175 11 6 0 -0.868847 -1.561537 0.269908 12 6 0 -1.356856 0.807934 1.038780 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487960 -0.938975 15 6 0 0.484337 -1.383579 0.891254 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410413 -0.241558 -1.794936 18 6 0 2.646537 -0.947040 1.074619 19 6 0 -5.262378 -0.941246 0.156320 20 6 0 -4.740102 -0.422370 -2.148876 21 6 0 -3.247917 2.435180 1.424823 22 6 0 2.385730 -1.203374 2.393210 23 6 0 -5.644075 -0.769087 -1.162299 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930770 3.596648 -0.276167 26 6 0 5.115888 -0.571117 1.249847 27 6 0 4.002983 -0.207960 -0.854849 28 6 0 6.321953 -0.210282 0.681422 29 6 0 5.204957 0.153703 -1.433390 30 6 0 6.373601 0.155449 -0.667370 31 6 0 7.618514 0.527055 -1.258886 32 1 0 -1.530342 -1.997881 1.019780 33 1 0 -0.309778 1.097451 1.110575 34 1 0 -1.677492 0.381435 1.984430 35 1 0 -0.088053 -2.064656 -1.668708 36 1 0 -1.750480 -2.615732 -1.401885 37 1 0 -0.402020 -3.464966 -0.634790 38 1 0 -1.000099 1.231850 -1.316853 39 1 0 -2.680053 0.024154 -2.544452 40 1 0 -5.973703 -1.208741 0.922037 41 1 0 -5.077587 -0.298358 -3.166823 42 1 0 -3.619594 1.987766 2.331486 43 1 0 3.059518 -1.180717 3.232076 44 1 0 -3.047988 4.353591 -1.033132 45 1 0 5.093745 -0.861501 2.290907 46 1 0 3.092469 -0.211801 -1.435467 47 1 0 7.227145 -0.212538 1.271148 48 1 0 5.247022 0.436420 -2.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673637 0.000000 4 O 4.534382 4.239801 6.277420 0.000000 5 N 4.946637 3.356960 6.048021 2.974992 0.000000 6 N 2.557928 5.325647 8.661511 3.073113 4.828725 7 N 5.862498 4.479444 6.298300 2.843791 1.349808 8 N 7.011582 4.491314 5.888905 4.798321 2.184344 9 N 9.333276 12.789758 15.664033 9.440773 11.138208 10 C 3.794072 2.868453 5.649550 1.404253 2.456145 11 C 2.832429 3.130233 6.340579 2.383418 3.809134 12 C 3.550794 2.878359 6.364610 2.396790 1.444033 13 C 4.967953 2.362345 4.123208 2.410380 2.825449 14 C 3.952956 4.172329 6.371278 2.792280 4.991860 15 C 1.745330 4.152658 7.798572 2.983036 4.281205 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740620 3.636985 18 C 2.535219 6.235067 9.913312 4.311662 5.633632 19 C 6.509652 2.335064 2.339067 4.848678 4.315568 20 C 7.344471 4.101569 2.349372 4.125495 4.596532 21 C 5.788291 3.378346 5.783907 4.210958 1.340288 22 C 1.712068 5.980092 10.094280 5.038307 5.775312 23 C 7.453291 3.585406 1.338215 4.976545 4.855808 24 C 3.974140 7.603862 11.055692 5.099749 6.617428 25 C 6.978962 4.982156 6.172244 4.057859 2.082776 26 C 4.700954 8.689037 12.358841 6.455213 7.721180 27 C 4.959417 8.021447 10.977112 4.825111 6.741541 28 C 6.071266 9.956272 13.448884 7.373215 8.757744 29 C 6.274978 9.377432 12.186068 5.991773 7.904542 30 C 6.752637 10.270809 13.375270 7.178699 8.844296 31 C 8.176438 11.657220 14.625894 8.403745 10.092633 32 H 2.792563 2.406219 6.044666 3.293906 4.038597 33 H 3.253365 3.868233 7.398989 2.520278 2.072736 34 H 3.180031 2.291221 6.433110 3.337616 2.055085 35 H 4.377381 4.998425 6.936524 2.492932 5.170398 36 H 4.823344 4.006360 5.443769 3.066994 5.113610 37 H 3.908458 4.700930 7.049418 3.819856 5.900684 38 H 5.137436 4.527600 6.320605 0.971575 2.519912 39 H 6.387580 4.477586 4.487982 2.324396 3.905702 40 H 6.925842 2.574771 2.601552 5.816208 4.980013 41 H 8.292878 5.180893 2.586985 4.748929 5.424793 42 H 5.645769 2.961084 5.841426 4.859880 2.124633 43 H 2.445003 6.781906 11.049839 6.068066 6.570669 44 H 7.934122 5.977124 6.585538 4.657650 3.120195 45 H 4.433386 8.663251 12.603471 6.945430 7.931036 46 H 4.880078 7.400429 10.050719 3.911964 6.109775 47 H 6.772713 10.812572 14.442371 8.405236 9.648409 48 H 7.094057 9.852392 12.296668 6.157988 8.238333 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834674 12.915980 0.000000 10 C 3.194207 2.957282 4.400520 10.307641 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547396 2.418460 3.593634 10.365604 1.543370 13 C 4.628594 3.288601 4.147162 11.729976 1.526363 14 C 2.979505 5.373902 6.881713 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074235 4.236197 12.846157 2.558862 17 C 5.429853 3.619110 4.531090 12.087801 2.539147 18 C 1.374995 6.038766 7.785611 6.845785 4.380054 19 C 6.819448 4.964585 4.700318 14.132031 3.846636 20 C 6.765006 4.586846 4.969393 13.434564 3.828263 21 C 6.053838 2.197193 1.319030 12.396227 3.519279 22 C 2.308006 6.442334 7.885296 7.758005 4.737199 23 C 7.341409 5.155261 5.028920 14.374548 4.311337 24 C 2.445362 6.791876 8.700606 5.379525 5.486823 25 C 6.483726 1.320611 1.351415 11.976915 4.057462 26 C 3.731033 7.945965 9.762481 4.820352 6.766370 27 C 2.813730 6.650171 8.743811 4.823101 5.550219 28 C 4.860383 8.826934 10.732085 3.501497 7.862265 29 C 4.194769 7.676664 9.811324 3.503990 6.839502 30 C 5.050894 8.710812 10.759157 2.586587 7.899091 31 C 6.443941 9.855416 11.928185 1.159075 9.216236 32 H 3.318408 4.922219 5.907715 10.900657 2.133957 33 H 2.977115 2.711329 4.198531 9.386389 2.147920 34 H 3.942461 3.294437 3.912066 10.968081 2.193712 35 H 2.716932 5.306389 7.078381 9.185671 2.804511 36 H 4.009533 5.447973 6.769336 10.941965 2.747256 37 H 3.226818 6.382289 7.832659 10.061116 3.485011 38 H 3.768411 2.024623 4.126311 9.647539 1.926691 39 H 5.185099 3.571819 4.909216 11.367037 2.702149 40 H 7.561203 5.763768 5.176219 14.982997 4.705574 41 H 7.497358 5.199545 5.614910 13.827612 4.698394 42 H 6.355819 3.221360 2.146397 12.959719 3.911464 43 H 3.346880 7.271251 8.608508 7.731106 5.745607 44 H 7.216739 2.096394 2.142592 12.218566 4.891955 45 H 4.091827 8.317166 9.969877 5.620910 7.052500 46 H 2.428335 5.933366 8.087969 5.642346 4.774992 47 H 5.825005 9.759144 11.597091 3.479686 8.836931 48 H 4.821952 7.846538 10.046360 3.484270 7.171930 11 12 13 14 15 11 C 0.000000 12 C 2.538447 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887797 3.062888 0.000000 15 C 1.499615 2.866092 3.844310 2.480136 0.000000 16 C 3.170364 3.063836 1.389456 3.861834 4.479009 17 C 3.530650 3.653557 1.392063 3.568376 4.867125 18 C 3.658291 4.371313 5.852671 4.257271 2.213436 19 C 4.438555 4.369379 2.442786 4.872753 5.810380 20 C 4.704767 4.808446 2.431124 4.633137 6.120545 21 C 4.792447 2.524494 3.429985 5.995709 5.366315 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070700 2.785001 5.169986 6.492466 24 C 4.914443 5.501128 6.979106 5.285148 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150486 26 C 6.144775 6.621385 8.269689 6.568705 4.715925 27 C 5.179959 5.774577 6.983521 5.293246 4.100222 28 C 7.328222 7.754262 9.364837 7.626026 5.958055 29 C 6.537153 7.042516 8.246540 6.554579 5.481920 30 C 7.501972 7.943340 9.359969 7.624941 6.283418 31 C 8.873259 9.269057 10.655292 8.922745 7.692211 32 H 1.090999 2.811238 2.623395 2.156385 2.110170 33 H 2.844204 1.088737 3.443062 4.155802 2.614236 34 H 2.714522 1.085801 2.893620 4.194910 2.997300 35 H 2.149651 4.146339 3.530760 1.086864 2.710147 36 H 2.164139 4.222947 2.689161 1.088794 3.430903 37 H 2.158576 4.687241 3.999836 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745827 3.730919 39 H 3.703446 3.899322 2.122760 3.538918 4.878437 40 H 5.158420 5.039433 3.415549 5.669555 6.460480 41 H 5.578552 5.723182 3.413903 5.318314 6.969985 42 H 4.941079 2.860608 3.749437 6.231322 5.502952 43 H 4.934725 5.316920 7.124214 5.813530 3.485995 44 H 6.437027 4.441219 4.786197 7.210399 7.006833 45 H 6.334587 6.779756 8.538670 6.892013 4.845435 46 H 4.519083 5.192133 6.137566 4.513497 3.686332 47 H 8.268456 8.647567 10.346992 8.606362 6.854277 48 H 6.995148 7.489879 8.494166 6.867083 6.109790 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606976 6.739340 0.000000 19 C 1.380095 2.779701 7.962050 0.000000 20 C 2.748059 1.387818 8.076425 2.419903 0.000000 21 C 3.400178 4.190248 6.804899 4.131272 4.812850 22 C 6.620176 7.215327 1.368360 7.972825 8.486342 23 C 2.358334 2.380707 8.588930 1.383506 1.382286 24 C 7.870657 7.705521 1.466535 9.215920 9.074608 25 C 4.521422 4.155543 7.319568 5.120149 4.788865 26 C 9.080989 9.059642 2.503940 10.442279 10.426599 27 C 8.057451 7.472840 2.471646 9.349175 8.840928 28 C 10.267253 10.042524 3.769098 11.619241 11.420361 29 C 9.370689 8.632007 3.747967 10.643833 9.987391 30 C 10.402822 9.856772 4.259227 11.716535 11.226893 31 C 11.743520 11.068665 5.686718 13.041322 12.426942 32 H 2.760638 3.813393 4.307388 3.973679 4.777570 33 H 4.116421 4.455209 3.594584 5.440141 5.706282 34 H 2.947668 4.204134 4.614090 4.235903 5.206717 35 H 4.580979 3.791794 4.031488 5.600572 4.956736 36 H 3.415818 2.923452 5.315201 4.191102 3.782417 37 H 4.580932 4.559247 4.307637 5.533361 5.510790 38 H 3.956532 2.865154 4.874901 5.005957 4.173287 39 H 3.341087 1.079724 6.512561 3.859348 2.144684 40 H 2.146782 3.858477 8.625562 1.078824 3.401567 41 H 3.827504 2.159807 8.835876 3.389798 1.079580 42 H 3.334769 4.694785 7.032581 4.001150 5.209409 43 H 7.531522 8.246992 2.209022 8.875335 9.505988 44 H 5.390806 4.671948 8.060207 5.861196 5.188250 45 H 9.207638 9.455113 2.734136 10.574124 10.798568 46 H 7.291298 6.512878 2.653293 8.536354 7.867812 47 H 11.198417 11.070653 4.643283 12.560335 12.448116 48 H 9.705396 8.710557 4.612886 10.921131 10.029295 21 22 23 24 25 21 C 0.000000 22 C 6.776049 0.000000 23 C 4.764672 8.792498 0.000000 24 C 7.847636 2.534264 9.728019 0.000000 25 C 2.083977 7.644015 5.216024 8.073945 0.000000 26 C 8.889413 3.026679 11.028801 1.398222 9.189541 27 C 8.047276 3.762479 9.668253 1.398192 7.930122 28 C 9.956583 4.405713 12.120124 2.416766 10.050999 29 C 9.210081 4.942931 10.891581 2.416757 8.909718 30 C 10.106832 5.207366 12.063344 2.792941 9.928051 31 C 11.354407 6.611673 13.326124 4.220452 11.030663 32 H 4.771389 4.225302 4.816036 5.677280 5.910958 33 H 3.243599 3.768914 6.091359 4.607968 3.877969 34 H 2.645235 4.380467 5.192243 5.889956 4.125361 35 H 6.308978 4.833279 5.727507 4.808717 6.486183 36 H 5.978655 5.788414 4.315969 6.336010 6.422927 37 H 6.866794 4.696289 5.918207 5.337374 7.509299 38 H 3.743992 5.582001 5.059066 5.562386 3.225334 39 H 4.678745 7.179797 3.365265 7.308238 4.239184 40 H 4.578303 8.487903 2.155553 9.943322 5.812650 41 H 5.648286 9.350622 2.135559 9.735986 5.304318 42 H 1.077201 6.800816 4.889305 8.190605 3.140515 43 H 7.491636 1.076197 9.758715 2.940265 8.427012 44 H 3.124390 8.493820 5.744405 8.685438 1.076893 45 H 9.011190 2.731426 11.279803 2.155349 9.531936 46 H 7.442329 4.017644 8.758561 2.137561 7.219948 47 H 10.805598 5.067551 13.111053 3.397110 10.958435 48 H 9.558783 5.880368 11.036002 3.397147 9.038788 26 27 28 29 30 26 C 0.000000 27 C 2.408358 0.000000 28 C 1.381269 2.781683 0.000000 29 C 2.780837 1.382118 2.419214 0.000000 30 C 2.405298 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448490 1.427512 32 H 6.801541 6.110298 8.060307 7.484090 8.363948 33 H 5.678147 4.915983 6.773049 6.146114 6.979685 34 H 6.899056 6.377827 8.126443 7.687747 8.479576 35 H 6.150579 4.565771 7.074602 5.743905 6.905397 36 H 7.639315 6.260906 8.677012 7.486579 8.615082 37 H 6.509495 5.482752 7.585329 6.720917 7.682286 38 H 6.873422 5.226598 7.725627 6.299103 7.480102 39 H 8.690669 6.897217 9.565424 7.963957 9.247125 40 H 11.112743 10.182983 12.338476 11.505074 12.523703 41 H 11.112529 9.370706 12.031885 10.437425 11.729574 42 H 9.166595 8.548545 10.314479 9.767844 10.593133 43 H 2.920531 4.305733 4.253359 5.305672 5.289061 44 H 9.803755 8.399746 10.562407 9.268785 10.321072 45 H 1.081027 3.393032 2.126741 3.861787 3.379885 46 H 3.381455 1.079892 3.861449 2.143875 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396890 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294426 3.328528 0.000000 34 H 9.846625 2.571642 1.773962 0.000000 35 H 8.141013 3.051659 4.215744 4.674943 0.000000 36 H 9.883097 2.508917 4.709120 4.522772 1.771593 37 H 8.980797 2.482550 4.885740 4.825136 1.768737 38 H 8.647577 4.021465 2.527255 3.475707 3.438399 39 H 10.390672 4.256080 4.486579 4.652263 3.442168 40 H 13.875078 4.513951 6.118343 4.702634 6.487328 41 H 12.865166 5.744473 6.555641 6.209523 5.500873 42 H 11.887788 4.687315 3.638429 2.544113 6.700407 43 H 6.623418 5.160313 4.587261 5.141614 5.891200 44 H 11.334356 6.845356 4.764004 5.173197 7.096413 45 H 4.572043 6.840004 5.867600 6.891188 6.631528 46 H 4.589354 5.530705 4.446544 5.899165 3.688251 47 H 2.664815 8.941153 7.651604 8.952883 8.098470 48 H 2.666825 8.004647 6.646337 8.236595 5.947190 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920994 4.783618 0.000000 39 H 3.023006 4.583689 2.405779 0.000000 40 H 5.021539 6.209502 5.975437 4.938088 0.000000 41 H 4.422089 6.188661 4.731789 2.497905 4.283760 42 H 6.214809 6.991700 4.554508 5.339783 4.212604 43 H 6.831467 5.670335 6.556961 8.231808 9.323956 44 H 7.098661 8.263756 3.744278 4.600380 6.581947 45 H 7.972293 6.748420 7.384646 9.197664 11.157186 46 H 5.406863 4.841036 4.341349 5.882816 9.420573 47 H 9.670480 8.509703 8.744801 10.619199 13.242986 48 H 7.709279 7.107752 6.403228 7.938089 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130540 0.000000 43 H 10.389271 7.447206 0.000000 44 H 5.505683 4.152652 9.280205 0.000000 45 H 11.556814 9.167456 2.264018 10.224199 0.000000 46 H 8.351940 8.004987 4.767162 7.662238 4.279378 47 H 13.080878 11.118336 4.706561 11.477700 2.452031 48 H 10.373794 10.204370 6.322573 9.286087 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30680 -24.92295 -24.90860 -19.32283 -14.58327 Alpha occ. eigenvalues -- -14.52024 -14.49166 -14.48082 -14.48030 -10.41532 Alpha occ. eigenvalues -- -10.41091 -10.39902 -10.38866 -10.38575 -10.36922 Alpha occ. eigenvalues -- -10.36643 -10.36227 -10.35737 -10.35393 -10.34935 Alpha occ. eigenvalues -- -10.34374 -10.34288 -10.33712 -10.33573 -10.33517 Alpha occ. eigenvalues -- -10.33285 -10.33231 -10.33112 -10.32607 -10.32467 Alpha occ. eigenvalues -- -10.30172 -8.09442 -6.03111 -6.02772 -6.02508 Alpha occ. eigenvalues -- -1.28083 -1.27115 -1.12915 -1.07408 -1.01114 Alpha occ. eigenvalues -- -0.94724 -0.93615 -0.91221 -0.90670 -0.88512 Alpha occ. eigenvalues -- -0.85666 -0.83886 -0.82636 -0.80154 -0.79514 Alpha occ. eigenvalues -- -0.79239 -0.77426 -0.75588 -0.70028 -0.68196 Alpha occ. eigenvalues -- -0.66686 -0.66507 -0.66329 -0.65142 -0.63244 Alpha occ. eigenvalues -- -0.62555 -0.61343 -0.59331 -0.58220 -0.57265 Alpha occ. eigenvalues -- -0.56716 -0.56204 -0.54656 -0.54130 -0.52366 Alpha occ. eigenvalues -- -0.52012 -0.51190 -0.50162 -0.49624 -0.49439 Alpha occ. eigenvalues -- -0.48669 -0.48093 -0.47450 -0.47079 -0.46463 Alpha occ. eigenvalues -- -0.45912 -0.45774 -0.45541 -0.45167 -0.44493 Alpha occ. eigenvalues -- -0.43572 -0.42368 -0.42090 -0.41468 -0.41182 Alpha occ. eigenvalues -- -0.39832 -0.39293 -0.38955 -0.38471 -0.38367 Alpha occ. eigenvalues -- -0.38037 -0.37979 -0.37572 -0.36986 -0.36643 Alpha occ. eigenvalues -- -0.34777 -0.34651 -0.32200 -0.31604 -0.31120 Alpha occ. eigenvalues -- -0.30822 -0.29992 -0.29536 -0.29149 -0.28666 Alpha occ. eigenvalues -- -0.28169 -0.26801 -0.24474 Alpha virt. eigenvalues -- -0.05849 -0.02566 -0.01345 -0.00863 -0.00201 Alpha virt. eigenvalues -- 0.00465 0.01429 0.04586 0.04909 0.05295 Alpha virt. eigenvalues -- 0.08487 0.08940 0.10180 0.11198 0.11830 Alpha virt. eigenvalues -- 0.12454 0.12849 0.13334 0.14186 0.14956 Alpha virt. eigenvalues -- 0.15006 0.15444 0.15593 0.16043 0.17015 Alpha virt. eigenvalues -- 0.17530 0.17667 0.18022 0.18939 0.19229 Alpha virt. eigenvalues -- 0.19445 0.19964 0.20860 0.21487 0.21635 Alpha virt. eigenvalues -- 0.22270 0.22602 0.22824 0.24209 0.25112 Alpha virt. eigenvalues -- 0.25684 0.25988 0.26471 0.27630 0.28327 Alpha virt. eigenvalues -- 0.29756 0.30588 0.31016 0.31112 0.32862 Alpha virt. eigenvalues -- 0.33723 0.34140 0.34779 0.35965 0.37303 Alpha virt. eigenvalues -- 0.38124 0.38670 0.39207 0.40764 0.41571 Alpha virt. eigenvalues -- 0.44012 0.44357 0.44632 0.45750 0.48635 Alpha virt. eigenvalues -- 0.49323 0.50345 0.50738 0.51213 0.52160 Alpha virt. eigenvalues -- 0.52291 0.52469 0.52861 0.53678 0.54427 Alpha virt. eigenvalues -- 0.54523 0.55133 0.55358 0.55641 0.56686 Alpha virt. eigenvalues -- 0.56995 0.57860 0.58061 0.58614 0.58737 Alpha virt. eigenvalues -- 0.58860 0.59505 0.59921 0.60331 0.61158 Alpha virt. eigenvalues -- 0.61551 0.61669 0.62400 0.62778 0.63613 Alpha virt. eigenvalues -- 0.64229 0.65046 0.65793 0.66114 0.66434 Alpha virt. eigenvalues -- 0.66675 0.67119 0.67436 0.67934 0.68374 Alpha virt. eigenvalues -- 0.69142 0.70503 0.71868 0.72293 0.73083 Alpha virt. eigenvalues -- 0.73870 0.73986 0.75013 0.75626 0.76170 Alpha virt. eigenvalues -- 0.77252 0.77566 0.78632 0.78965 0.79164 Alpha virt. eigenvalues -- 0.79589 0.79855 0.80220 0.81148 0.81450 Alpha virt. eigenvalues -- 0.82522 0.82776 0.83150 0.83461 0.83506 Alpha virt. eigenvalues -- 0.84170 0.84842 0.85684 0.86096 0.86737 Alpha virt. eigenvalues -- 0.87224 0.87788 0.88494 0.88723 0.88909 Alpha virt. eigenvalues -- 0.89056 0.90048 0.90581 0.90756 0.91386 Alpha virt. eigenvalues -- 0.92506 0.94032 0.94409 0.95158 0.95924 Alpha virt. eigenvalues -- 0.96098 0.97030 0.98085 0.98312 0.99225 Alpha virt. eigenvalues -- 1.00217 1.00643 1.01162 1.02101 1.02603 Alpha virt. eigenvalues -- 1.04384 1.04746 1.05779 1.07511 1.09541 Alpha virt. eigenvalues -- 1.10470 1.12155 1.12995 1.13850 1.14860 Alpha virt. eigenvalues -- 1.15875 1.16279 1.17456 1.17586 1.18327 Alpha virt. eigenvalues -- 1.19334 1.20034 1.21606 1.22339 1.22721 Alpha virt. eigenvalues -- 1.23573 1.23819 1.25423 1.25606 1.27175 Alpha virt. eigenvalues -- 1.28158 1.29169 1.30498 1.31427 1.31978 Alpha virt. eigenvalues -- 1.32465 1.33222 1.34736 1.35443 1.36180 Alpha virt. eigenvalues -- 1.36980 1.37373 1.37468 1.38020 1.38548 Alpha virt. eigenvalues -- 1.38728 1.39034 1.39608 1.40232 1.41660 Alpha virt. eigenvalues -- 1.43629 1.43743 1.44031 1.44864 1.45849 Alpha virt. eigenvalues -- 1.46682 1.48101 1.48901 1.49866 1.50350 Alpha virt. eigenvalues -- 1.51867 1.52785 1.53038 1.54111 1.55313 Alpha virt. eigenvalues -- 1.57723 1.59345 1.61422 1.62209 1.63021 Alpha virt. eigenvalues -- 1.64497 1.65473 1.67668 1.68942 1.70496 Alpha virt. eigenvalues -- 1.72264 1.73482 1.74771 1.75219 1.75541 Alpha virt. eigenvalues -- 1.76504 1.76844 1.77567 1.78602 1.79681 Alpha virt. eigenvalues -- 1.80467 1.80667 1.81291 1.81647 1.82325 Alpha virt. eigenvalues -- 1.82986 1.83209 1.84856 1.85690 1.85987 Alpha virt. eigenvalues -- 1.87354 1.88534 1.89316 1.89824 1.91441 Alpha virt. eigenvalues -- 1.91686 1.92596 1.92914 1.93176 1.93615 Alpha virt. eigenvalues -- 1.94011 1.94161 1.95521 1.95908 1.96797 Alpha virt. eigenvalues -- 1.96992 1.98016 1.98155 1.98992 2.00034 Alpha virt. eigenvalues -- 2.00650 2.01206 2.02495 2.04114 2.05208 Alpha virt. eigenvalues -- 2.05569 2.05740 2.06594 2.06865 2.08078 Alpha virt. eigenvalues -- 2.09095 2.09835 2.10396 2.10980 2.11961 Alpha virt. eigenvalues -- 2.12559 2.12917 2.15023 2.15502 2.16227 Alpha virt. eigenvalues -- 2.18398 2.18958 2.20875 2.21686 2.22572 Alpha virt. eigenvalues -- 2.23563 2.24532 2.24553 2.25420 2.25886 Alpha virt. eigenvalues -- 2.26701 2.27366 2.27599 2.28616 2.28860 Alpha virt. eigenvalues -- 2.29541 2.30834 2.30963 2.32835 2.33036 Alpha virt. eigenvalues -- 2.35109 2.35289 2.35552 2.37043 2.37618 Alpha virt. eigenvalues -- 2.38709 2.39849 2.40190 2.40818 2.41400 Alpha virt. eigenvalues -- 2.41829 2.43945 2.44825 2.45250 2.46530 Alpha virt. eigenvalues -- 2.47304 2.48530 2.48784 2.49571 2.50166 Alpha virt. eigenvalues -- 2.50792 2.52322 2.53396 2.53699 2.55184 Alpha virt. eigenvalues -- 2.56387 2.57140 2.57594 2.57987 2.58138 Alpha virt. eigenvalues -- 2.58608 2.59320 2.59727 2.60914 2.61527 Alpha virt. eigenvalues -- 2.61927 2.63782 2.64058 2.65184 2.65778 Alpha virt. eigenvalues -- 2.67019 2.68263 2.68687 2.68924 2.69536 Alpha virt. eigenvalues -- 2.71967 2.72918 2.74576 2.75633 2.75950 Alpha virt. eigenvalues -- 2.76510 2.77885 2.79158 2.79755 2.82383 Alpha virt. eigenvalues -- 2.82918 2.83824 2.84382 2.86149 2.88865 Alpha virt. eigenvalues -- 2.89428 2.91256 2.91525 2.92984 2.94753 Alpha virt. eigenvalues -- 2.97398 2.97636 3.01283 3.04505 3.04988 Alpha virt. eigenvalues -- 3.05762 3.06425 3.08742 3.09922 3.12182 Alpha virt. eigenvalues -- 3.13441 3.17845 3.18850 3.19048 3.19349 Alpha virt. eigenvalues -- 3.24033 3.25576 3.26782 3.30242 3.31373 Alpha virt. eigenvalues -- 3.35204 3.36056 3.38341 3.39827 3.45404 Alpha virt. eigenvalues -- 3.46047 3.46831 3.47340 3.49641 3.51758 Alpha virt. eigenvalues -- 3.53150 3.55909 3.56798 3.77448 3.81149 Alpha virt. eigenvalues -- 3.83268 3.94987 4.02670 4.05728 4.07433 Alpha virt. eigenvalues -- 4.08476 4.09294 4.13243 4.14183 4.14590 Alpha virt. eigenvalues -- 4.17369 4.18661 4.22704 4.27819 4.31723 Alpha virt. eigenvalues -- 4.35523 4.36379 4.40604 4.41263 4.42636 Alpha virt. eigenvalues -- 4.43164 4.47680 4.51210 4.59679 4.62815 Alpha virt. eigenvalues -- 4.62904 4.75208 4.85518 4.89933 5.32536 Alpha virt. eigenvalues -- 5.75477 Condensed to atoms (all 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-0.000000 2 F 0.000000 0.000002 -0.000021 -0.000682 0.000001 0.001920 3 F 0.000000 0.000000 -0.000022 -0.001800 -0.001132 -0.000000 4 O 0.000246 0.287918 0.020439 0.000000 0.000004 0.000001 5 N 0.000001 -0.007267 0.000054 0.000000 -0.000001 -0.046054 6 N -0.000290 -0.000006 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.050162 -0.000032 0.000000 -0.000001 0.003236 8 N 0.000000 0.000260 -0.000002 -0.000000 0.000000 -0.029533 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004801 -0.030718 -0.014307 -0.000092 -0.000104 0.000017 11 C -0.030314 0.006900 -0.000146 0.000002 0.000001 0.000009 12 C -0.000076 -0.008014 0.000588 0.000001 0.000001 0.001536 13 C 0.000062 -0.000135 -0.038133 0.005663 0.003979 -0.000058 14 C 0.383546 -0.000030 0.000464 0.000000 -0.000001 -0.000000 15 C -0.002174 0.000020 -0.000029 -0.000000 -0.000000 0.000001 16 C 0.000042 0.000111 0.005592 -0.030203 0.000298 -0.000063 17 C -0.000002 0.000408 0.368567 -0.000177 -0.032457 -0.000014 18 C -0.000075 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000168 0.359370 0.005987 -0.000035 20 C 0.000002 -0.000078 -0.029317 0.005770 0.370134 0.000007 21 C 0.000000 0.001077 -0.000000 0.000009 0.000000 0.391476 22 C -0.000053 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003240 -0.029646 -0.034748 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000330 0.000019 -0.000000 0.000000 0.005600 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 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 -0.004417 -0.000203 -0.000020 0.000005 0.000000 -0.000008 33 H 0.000001 0.000540 -0.000022 -0.000000 -0.000000 -0.000067 34 H -0.000010 0.000121 -0.000037 -0.000001 -0.000000 0.002037 35 H -0.026948 -0.000167 0.000066 0.000000 -0.000000 0.000000 36 H -0.027512 -0.000063 0.000046 -0.000001 -0.000003 -0.000000 37 H 0.578522 0.000003 0.000010 -0.000000 0.000000 0.000000 38 H 0.000003 0.362144 -0.000262 -0.000000 0.000002 -0.000019 39 H 0.000010 -0.000262 0.549293 0.000010 -0.004963 0.000000 40 H -0.000000 -0.000000 0.000010 0.545018 -0.000121 0.000023 41 H 0.000000 0.000002 -0.004963 -0.000121 0.557936 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000023 -0.000000 0.509929 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000124 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000002 -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 -0.031117 0.000000 -0.000029 0.000133 -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 0.000004 0.000000 0.000371 -0.000000 -0.000000 5 N 0.000000 0.005370 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004452 0.000000 0.000010 0.017127 0.000001 -0.000002 7 N 0.000000 -0.050080 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041922 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000574 0.000541 10 C 0.000000 0.000007 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000001 -0.000154 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000010 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002434 -0.000000 -0.000001 -0.000401 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.003974 0.000000 -0.012366 -0.012422 -0.000184 -0.000184 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006193 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.359734 -0.000000 0.004888 0.000705 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007143 0.000000 -0.036268 -0.039154 0.003044 0.003211 25 C 0.000000 0.403750 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002766 -0.000000 0.369169 0.004975 -0.030399 0.000555 27 C -0.000224 0.000000 0.005205 0.373854 0.000578 -0.030172 28 C 0.000098 -0.000000 -0.034352 0.000467 0.376522 0.004403 29 C 0.000003 -0.000000 0.000528 -0.035423 0.004357 0.377691 30 C 0.000000 0.000000 0.003799 0.003819 -0.039616 -0.041025 31 C 0.000000 0.000000 -0.000228 -0.000196 -0.006343 -0.006586 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000020 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 0.000257 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000002 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 -0.000124 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.505410 -0.000000 0.002466 -0.000011 -0.000001 0.000000 44 H -0.000000 0.532873 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002466 -0.000000 0.584519 -0.000144 -0.005072 0.000016 46 H -0.000011 -0.000000 -0.000144 0.543543 0.000015 -0.004764 47 H -0.000001 0.000000 -0.005072 0.000015 0.558479 -0.000145 48 H 0.000000 0.000000 0.000016 -0.004764 -0.000145 0.557226 Mulliken charges: 1 1 S 0.276526 2 F -0.307861 3 F -0.297681 4 O -0.564132 5 N -0.287768 6 N -0.445916 7 N -0.315548 8 N -0.484979 9 N -0.490287 10 C 0.209002 11 C -0.119582 12 C -0.074803 13 C 0.012567 14 C -0.325676 15 C 0.040634 16 C 0.318680 17 C -0.125935 18 C 0.252655 19 C -0.198634 20 C -0.152812 21 C 0.290004 22 C -0.359167 23 C 0.355360 24 C 0.060961 25 C 0.230072 26 C -0.127922 27 C -0.120651 28 C -0.091517 29 C -0.084562 30 C 0.052600 31 C 0.247585 32 H 0.132004 33 H 0.175723 34 H 0.150736 35 H 0.153826 36 H 0.122314 37 H 0.123741 38 H 0.337639 39 H 0.138759 40 H 0.146852 41 H 0.135187 42 H 0.160190 43 H 0.165150 44 H 0.144088 45 H 0.117861 46 H 0.147300 47 H 0.138187 48 H 0.139233 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276526 2 F -0.307861 3 F -0.297681 4 O -0.226493 5 N -0.287768 6 N -0.445916 7 N -0.315548 8 N -0.484979 9 N -0.490287 10 C 0.209002 11 C 0.012421 12 C 0.251656 13 C 0.012567 14 C 0.074206 15 C 0.040634 16 C 0.318680 17 C 0.012823 18 C 0.252655 19 C -0.051782 20 C -0.017625 21 C 0.450193 22 C -0.194018 23 C 0.355360 24 C 0.060961 25 C 0.374160 26 C -0.010061 27 C 0.026649 28 C 0.046670 29 C 0.054671 30 C 0.052600 31 C 0.247585 Electronic spatial extent (au): = 17202.7699 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4694 Y= -2.6869 Z= 4.1632 Tot= 6.6729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.6882 YY= -187.9922 ZZ= -166.8939 XY= -2.4109 XZ= 24.5560 YZ= -4.9427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8301 YY= 11.8659 ZZ= 32.9642 XY= -2.4109 XZ= 24.5560 YZ= -4.9427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -538.8968 YYY= 22.2295 ZZZ= -44.4875 XYY= 8.3016 XXY= -116.0662 XXZ= 200.1180 XZZ= -27.1868 YZZ= 14.8274 YYZ= -37.4341 XYZ= 25.4982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24763.1158 YYYY= -2642.5106 ZZZZ= -2002.8736 XXXY= -320.7942 XXXZ= 1586.8526 YYYX= 437.2943 YYYZ= 31.1119 ZZZX= 72.7551 ZZZY= 119.0941 XXYY= -3755.7421 XXZZ= -3397.3727 YYZZ= -789.1413 XXYZ= 53.6520 YYXZ= 63.8759 ZZXY= 17.5188 N-N= 3.117694048358D+03 E-N=-1.043906614192D+04 KE= 1.783972632169D+03 DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 17 21:33:14 2023. Job cpu time: 2 days 5 hours 14 minutes 27.6 seconds. Elapsed time: 0 days 13 hours 19 minutes 38.3 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1